API Reference¶
This is the API for the Fedorov package.
Classes for 3D crystal initialization¶
This section contains three classes that allow user to initialize a 3D crystal structure with different user input.
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class
fedorov.SpaceGroup(space_group_number=1, print_info=False)[source]¶ A class for space group symmetry operation.
This class provides method to initialize a crystal unit cell with space group and Wyckoff possition information.
Parameters: - space_group_number (int) – Space group number between 1 and 230.
- print_info (bool) – Print space group information upon initialization.
All the space group information was obtained from Bilbao Crystallographic Server
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get_basis_vectors(base_positions, base_type=[], base_quaternions=None, is_complete=False, apply_orientation=False)[source]¶ Get the basis vectors for the defined crystall structure.
Parameters: - base_positions (np.ndarray) – N by 3 np array of the Wyckoff postions
- base_type (list) – a list of string for particle type name
- base_quaternions (np.ndarray) – N by 4 np array of quaternions, default None
- is_complete (bool) – bool value to indicate if the positions are complete postions in a unitcell
- apply_orientations (bool) – bool value to indicate if the space group symmetry should be applied to orientatioin
Returns: basis_vectors
Return type: np.ndarray
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class
fedorov.Prototype(space_group_number=1, wyckoff_site='', type_by_site='', print_info=False)[source]¶ Crystal prototype class.
This class uses the minimal necessay information needed to fully define a crystal structures with space group number, wyckoff postions(in letter name convention) and free parameters for each relavent wyckoff postions.
Parameters: - space_group_number – space group number between 1 and 230
- wyckoff_site (str) – wyckoff site letters included in the prototype
- type_by_site (str) – type name letter for each site set in wyckoff_sites
- print_info (bool) – print space group information upon initialization
All the space group and Wyckoff positions information was obtained from Bilbao Crystallographic Server
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class
fedorov.AflowPrototype(prototype_index=0, set_type=False, print_info=True)[source]¶ Bases:
fedorov.fedorov.PrototypeAflow prototype class.
This class uses the crystal prototypes in Aflow database to initialize crystal structures.
Parameters: - prototype_index (int) – prototype index [0, 589] for all 590 prototypes in AFLOW.
- set_type (bool) – allow setting different type name(in A, B, C order) for different atoms in AFLOW prototype
- print_info (bool) – Print prototype information upon initialization
The list of crystal structures available in Aflow are summarized below:
prototype_index id Pearson_symbol space_group_number Wyckoff_site lattice_params_list basis_params_list lattice_params_value_list basis_params_value_list 0 hP4-C-194 hP4 194 [‘f’] [‘a’, ‘c/a’] [‘z1’] [2.508, 1.66786283892] [0.05995] 1 cP8-Cr3Si-223 cP8 223 [‘c’, ‘a’] [‘a’] [] [4.556] [] 2 tI18-V4Zn5-139 tI18 139 [‘i’, ‘ah’] [‘a’, ‘c/a’] [‘x2’, ‘x3’] [8.91, 0.361391694725] [0.328, 0.348] 3 tI28-Mn3O4-141 tI28 141 [‘ad’, ‘h’] [‘a’, ‘c/a’] [‘y3’, ‘z3’] [5.765, 1.63781439722] [0.0278, 0.2589] 4 hP14-B5W2-194 hP14 194 [‘abdf’, ‘f’] [‘a’, ‘c/a’] [‘z4’, ‘z5’] [2.982, 4.651240778] [0.528, 0.139] 5 tP5-O3Pb(Ti0.48)Zr0.52-99 tP5 99 [‘bc’, ‘a’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’] [4.046, 1.02308452793] [0.0, 0.8973, 0.4517, 0.3785] 6 tI24-Ga2Hf-141 tI24 141 [‘ee’, ‘e’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [4.046, 6.28917449333] [0.125, 0.289, -0.051] 7 tP12-O2Si-92 tP12 92 [‘b’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [4.957, 1.39001412144] [0.3047, 0.2381, 0.1109, 0.1826] 8 cP4-AuCu3-221 cP4 221 [‘a’, ‘c’] [‘a’] [] [3.7402] [] 9 oP16-BaS3-18 oP16 18 [‘ab’, ‘ccc’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [8.32, 1.15865384615, 0.579326923077] [0.0, 0.0, 0.25, 0.25, 0.0, 0.25, 0.5, 0.5, 0.124, 0.309, 0.382] 10 hR4-CrNaS2-166 hR4 166 [‘a’, ‘b’, ‘c’] [‘a’, ‘c/a’] [‘x3’] [3.5561, 5.44557239673] [0.2667] 11 cP36-BaHg11-221 cP36 221 [‘c’, ‘agij’] [‘a’] [‘x3’, ‘y4’, ‘y5’] [9.6] [0.345, 0.225, 0.115] 12 mC144-O2Si-9 mC144 9 [‘aaaaaaaaaaaaaaaaaaaaaaaa’, ‘aaaaaaaaaaaa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’, ‘x25’, ‘y25’, ‘z25’, ‘x26’, ‘y26’, ‘z26’, ‘x27’, ‘y27’, ‘z27’, ‘x28’, ‘y28’, ‘z28’, ‘x29’, ‘y29’, ‘z29’, ‘x30’, ‘y30’, ‘z30’, ‘x31’, ‘y31’, ‘z31’, ‘x32’, ‘y32’, ‘z32’, ‘x33’, ‘y33’, ‘z33’, ‘x34’, ‘y34’, ‘z34’, ‘x35’, ‘y35’, ‘z35’, ‘x36’, ‘y36’, ‘z36’] [18.524, 0.270092852516, 1.28535953358, 105.82] [0.5749, 0.351, 0.8182, 0.0707, 0.34, 0.8476, 0.7315, 0.138, 0.4851, 0.2509, 0.144, 0.5152, 0.4155, 0.352, 0.6741, -0.0873, 0.352, 0.6434, 0.8773, 0.164, -0.0787, 0.416, 0.168, -0.0639, 0.7741, 0.145, 0.7538, 0.2336, 0.143, 0.7402, 0.6195, 0.341, 0.5847, 0.0811, 0.343, 0.5661, -0.0034, 0.011, 0.6062, 0.3533, 0.489, 0.5665, 0.6498, 0.005, 0.6711, 0.1524, 0.496, 0.7805, 0.8636, 0.499, 0.7328, 0.3361, 0.003, 0.8333, 0.0052, 0.493, 0.7398, 0.1369, 0.011, -0.0732, 0.4927, 0.492, 0.8868, 0.5, 0.468, 0.5, 0.2252, 0.491, 0.5898, 0.2744, 0.021, -0.0845, 0.0507, 0.041, 0.5642, 0.2036, 0.447, 0.7347, -0.0802, 0.049, 0.6225, 0.5751, 0.043, 0.7955, 0.4247, 0.048, 0.6971, 0.2643, 0.444, 0.5386, 0.8023, 0.449, 0.7661, 0.6453, 0.041, 0.6027, 0.8531, 0.463, -0.0984, 0.4493, 0.466, -0.0642, 0.2244, 0.059, -0.0395, 0.0697, 0.049, 0.8702] 13 hP8-AsTi-194 hP8 194 [‘ad’, ‘f’] [‘a’, ‘c/a’] [‘z3’] [3.64, 3.37362637363] [0.125] 14 cF32-Ca7Ge-225 cF32 225 [‘bd’, ‘a’] [‘a’] [] [9.45] [] 15 mP64-Se-14 mP64 14 [‘eeeeeeeeeeeeeeee’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’] [15.018, 0.979691037422, 0.585231056066, 93.61] [0.18313, 0.14063, 0.03451, 0.22856, 0.28408, 0.12262, 0.35548, 0.31907, -0.00548, 0.47826, 0.28776, 0.16131, 0.52853, 0.14438, 0.09345, 0.47966, 0.04033, 0.27102, 0.36296, -0.02818, 0.15123, 0.22521, 0.04261, 0.2343, 0.09552, 0.48601, 0.14213, 0.01298, 0.58883, 0.27815, -0.01931, 0.71476, 0.12135, 0.08347, 0.82945, 0.18553, 0.19177, 0.81338, 0.00963, 0.3102, 0.73961, 0.14402, 0.30834, 0.59137, 0.04778, 0.24353, 0.50553, 0.23353] 16 hP4-Li3N-191 hP4 191 [‘bc’, ‘a’] [‘a’, ‘c/a’] [] [3.6576, 1.05902777778] [] 17 oP6-CClN-59 oP6 59 [‘a’, ‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [5.68, 0.700704225352, 1.01056338028] [0.1499, 0.4237, 0.6255] 18 oP8-GeS-62 oP8 62 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [10.42, 0.349328214971, 0.411708253359] [0.375, 0.333, 0.139, 0.389] 19 mC4-O-12 mC4 12 [‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’] [5.403, 0.635387747548, 0.940033314825, 132.32] [0.106, 0.173] 20 cP8-FeSi-198 cP8 198 [‘a’, ‘a’] [‘a’] [‘x1’, ‘x2’] [4.48688] [0.13652, 0.8424] 21 hR10-LiNbO3-161 hR10 161 [‘a’, ‘a’, ‘b’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [5.2542, 2.64091583876] [0.2875, 0.0128, 0.74643, 0.14093, 0.36263] 22 cF56-Al2MgO4-227 cF56 227 [‘d’, ‘a’, ‘e’] [‘a’] [‘x3’] [8.0832] [0.7376] 23 tP4-OPb-129 tP4 129 [‘a’, ‘c’] [‘a’, ‘c/a’] [‘z2’] [3.9645, 1.26008323874] [0.2368] 24 hR10-CaCO3-167 hR10 167 [‘a’, ‘b’, ‘e’] [‘a’, ‘c/a’] [‘x3’] [4.988, 3.42040898156] [0.5067] 25 oP8-FeB-62 oP8 62 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [5.495, 0.536123748863, 0.737579617834] [0.125, 0.69, -0.18, 0.125] 26 tI16-Al3Zr-139 tI16 139 [‘cde’, ‘e’] [‘a’, ‘c/a’] [‘z3’, ‘z4’] [3.9993, 4.3215062636] [0.37498, 0.11886] 27 mC6-AuTe2-12 mC6 12 [‘a’, ‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x2’, ‘z2’] [7.189, 0.613019891501, 0.705105021561, 90.04] [0.6879, 0.2889] 28 tP8-AsCuSiZr-129 tP8 129 [‘c’, ‘b’, ‘a’, ‘c’] [‘a’, ‘c/a’] [‘z3’, ‘z4’] [3.6736, 2.60540069686] [0.6793, 0.2246] 29 mP12-O2Si-3 mP12 3 [‘bceee’, ‘ee’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [4.1605, 0.992524936907, 1.78370388174, 101.3752] [0.15907, 0.73859, 0.02399, 0.752, 0.18927, 0.38562, 0.71473, 0.64074, 0.48963, 0.20196, 0.18802, 0.18244, 0.0, 0.69651, 0.38098, 0.58564, 0.17797] 30 oP24-O2Ti-61 oP24 61 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [9.174, 0.375953782429, 0.560061042075] [0.0095, 0.1491, 0.1835, 0.2314, 0.111, 0.5366, 0.1289, 0.0972, 0.8628] 31 tP4-CuTi-129 tP4 129 [‘c’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [3.107, 1.90505310589] [0.1, 0.65] 32 cP4-O3Re-221 cP4 221 [‘d’, ‘a’] [‘a’] [] [3.734] [] 33 cF136-Si-227 cF136 227 [‘aeg’] [‘a’] [‘x2’, ‘x3’, ‘z3’] [14.864] [0.2624, 0.1824, 0.3701] 34 oP16-AsCu3S4-31 oP16 31 [‘a’, ‘ab’, ‘aab’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [7.43, 0.869448183042, 0.831763122476] [0.8268, 0.0, 0.1514, 0.4983, 0.8226, 0.6454, 0.1436, 0.1166, 0.2466, 0.3255, -0.0134, 0.2598, 0.3364, 0.6184] 35 cP8-Cu3S4V-215 cP8 215 [‘d’, ‘e’, ‘a’] [‘a’] [‘x3’] [5.3912] [0.2372] 36 oP8-Cu3Ti-59 oP8 59 [‘bf’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’] [5.162, 0.842115459124, 0.877760557923] [0.67125, 0.329, 0.505, 0.174] 37 oP32-AsK3S4-33 oP32 33 [‘a’, ‘aaa’, ‘aaaa’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [9.11, 1.01866081229, 1.1613611416] [0.2187, 0.4807, 0.2031, 0.4418, 0.2052, 0.0015, 0.4488, 0.1967, 0.4146, 0.1422, 0.9176, 0.2246, 0.191, 0.2506, 0.2228, 0.3424, 0.5361, 0.0415, 0.0069, 0.5876, 0.2212, 0.3355, 0.546, 0.3761] 38 cF116-C6Cr23-225 cF116 225 [‘e’, ‘acfh’] [‘a’] [‘x3’, ‘x4’, ‘y5’] [10.65] [0.2765, 0.6191, 0.6699] 39 hR13-Fe7W6-166 hR13 166 [‘ah’, ‘ccc’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘y5’] [4.757, 5.4319949548] [0.167, 0.346, 0.448, 0.09, 0.59001] 40 oI6-ReSi2-71 oI6 71 [‘a’, ‘i’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’] [3.144, 0.994910941476, 2.44179389313] [0.339] 41 cF12-AgAsMg-216 cF12 216 [‘b’, ‘c’, ‘a’] [‘a’] [] [6.24] [] 42 cI54-Sb2Tl7-229 cI54 229 [‘e’, ‘afh’] [‘a’] [‘x2’, ‘x3’, ‘y4’] [11.618] [0.6862, 0.1704, 0.6503] 43 hP18-Al5C3N-186 hP18 186 [‘aabbb’, ‘aab’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘z5’, ‘z6’, ‘z7’, ‘z8’, ‘z9’] [3.281, 6.57726302956] [0.155, 0.345, 0.0, 0.248, 0.045, 0.261, 0.455, 0.367, 0.137] 44 hP6-HgS-154 hP6 154 [‘a’, ‘b’] [‘a’, ‘c/a’] [‘x1’, ‘x2’] [4.145, 2.29095295537] [0.7198, 0.4889] 45 tI8-Al3Ti-139 tI8 139 [‘bd’, ‘a’] [‘a’, ‘c/a’] [] [3.8537, 2.22744375535] [] 46 tI8-C-139 tI8 139 [‘h’] [‘a’, ‘c/a’] [‘x1’] [4.33184, 0.574102459925] [0.17916] 47 oP4-AuCd-51 oP4 51 [‘e’, ‘f’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’] [4.7549, 0.661969757513, 1.0209678437] [0.8125, 0.3125] 48 tI10-MoNi4-87 tI10 87 [‘a’, ‘h’] [‘a’, ‘c/a’] [‘x2’, ‘y2’] [5.72, 0.623076923077] [0.4, 0.8] 49 cI162-Al,Mg32(Zn)49-204 cI162 204 [‘a’, ‘eefg’, ‘ggh’] [‘a’] [‘x2’, ‘x3’, ‘x4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [14.16] [0.8203, 0.5998, 0.1836, 0.2942, 0.8806, 0.0908, 0.8499, 0.1748, 0.6993, 0.686, 0.0969, 0.332] 50 hP3-BaPtSb-187 hP3 187 [‘a’, ‘d’, ‘f’] [‘a’, ‘c/a’] [] [4.535, 1.0769570011] [] 51 cI16-CoU-199 cI16 199 [‘a’, ‘a’] [‘a’] [‘x1’, ‘x2’] [6.3557] [0.294, 0.0347] 52 hP5-Al3Ni2-164 hP5 164 [‘ad’, ‘d’] [‘a’, ‘c/a’] [‘z2’, ‘z3’] [4.0282, 1.21409066084] [0.648, 0.149] 53 tI16-Cu2FeS4Sn-121 tI16 121 [‘d’, ‘a’, ‘i’, ‘b’] [‘a’, ‘c/a’] [‘x4’, ‘z4’] [5.46, 1.96428571429] [0.245, 0.132] 54 tI2-alpha-Pa-139 tI2 139 [‘a’] [‘a’, ‘c/a’] [] [3.932, 0.823499491353] [] 55 hP4-BN-186 hP4 186 [‘b’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [2.51, 2.66932270916] [0.0, 0.05] 56 oP8-MnP-62 oP8 62 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [5.2416, 0.606723137973, 1.12622100122] [0.0056, 0.1952, 0.1879, 0.5696] 57 cI16-CrFe4Ni3-229 cI16 229 [‘a’, ‘c’, ‘b’] [‘a’] [] [5.74] [] 58 cI32-As3Co-204 cI32 204 [‘g’, ‘c’] [‘a’] [‘y2’, ‘z2’] [7.58] [0.3431, 0.8497] 59 tP4-CuTi3-123 tP4 123 [‘a’, ‘ce’] [‘a’, ‘c/a’] [] [4.158, 0.864357864358] [] 60 oP6-eta-Fe2C-58 oP6 58 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’] [4.704, 0.917942176871, 0.601615646259] [0.66667, 0.25] 61 oF8-FTl-69 oF8 69 [‘a’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [] [6.08, 0.903782894737, 0.851973684211] [] 62 oC8-alpha-Ga-64 oC8 64 [‘f’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’] [4.523, 1.69378730931, 1.0002210922] [0.1549, 0.081] 63 cI8-H3S-229 cI8 229 [‘b’, ‘a’] [‘a’] [] [2.984] [] 64 oP8-FTl-57 oP8 57 [‘d’, ‘d’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’] [6.09556, 0.900425883758, 0.850291031505] [0.8593, 0.0628, 0.255, 0.0096] 65 cP1-Po-221 cP1 221 [‘a’] [‘a’] [] [3.34] [] 66 hR10-LiNbO3-167 hR10 167 [‘a’, ‘b’, ‘e’] [‘a’, ‘c/a’] [‘x3’] [5.285, 2.62039735099] [0.85756666666667] 67 hR8-BiI3-148 hR8 148 [‘c’, ‘f’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [7.49626, 2.75900649124] [0.33333, 0.088, 0.755, 0.421] 68 cI14-O4Pt3-229 cI14 229 [‘c’, ‘b’] [‘a’] [] [6.226] [] 69 tP12-Si-96 tP12 96 [‘ab’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [5.51889, 1.25999974633] [0.0849, 0.1752, 0.3792, 0.2742] 70 tP8-BeO-136 tP8 136 [‘g’, ‘f’] [‘a’, ‘c/a’] [‘x1’, ‘x2’] [4.75, 0.576842105263] [0.31, 0.336] 71 tI12-Al2Cu-140 tI12 140 [‘h’, ‘a’] [‘a’, ‘c/a’] [‘x2’] [6.04, 0.804635761589] [0.158] 72 mP10-ClKO3-11 mP10 11 [‘e’, ‘e’, ‘ef’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [4.63, 1.20259179266, 1.52203023758, 110.21] [0.121, 0.1745, 0.3531, 0.7086, 0.4009, 0.1165, 0.8544, 0.5361, 0.6943] 73 hR12-B-166 hR12 166 [‘hh’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’] [4.908, 2.56022616137] [0.0104, 0.65729, 0.2206, 0.6323] 74 tI8-NbP-141 tI8 141 [‘a’, ‘b’] [‘a’, ‘c/a’] [] [3.325, 3.42255639098] [] 75 hP2-CW-187 hP2 187 [‘d’, ‘a’] [‘a’, ‘c/a’] [] [2.9065, 0.975950455875] [] 76 hR2-CuPt-166 hR2 166 [‘a’, ‘b’] [‘a’, ‘c/a’] [] [3.13, 4.78594249201] [] 77 hR6-NiS-160 hR6 160 [‘b’, ‘b’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’] [9.619, 0.327466472606] [0.00019, 0.26362, 0.7288, 0.39161] 78 tP36-O2Si-96 tP36 96 [‘bbb’, ‘ab’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [7.464, 1.15487674169] [0.41, 0.445, 0.132, 0.4, 0.117, 0.123, 0.296, 0.344, 0.297, 0.143, 0.326, 0.12, 0.248] 79 hP24-Cl3Cr-151 hP24 151 [‘ccc’, ‘aa’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.017, 2.87518697025] [0.8889, 0.5556, 0.8889, 0.1111, 0.0731, 0.5556, 0.4444, 0.0731, 0.2222, 0.77778, 0.0731] 80 oP12-HgCl2-62 oP12 62 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’] [12.735, 0.468237141735, 0.339615233608] [0.733, 0.125, 0.508, 0.722, 0.874, 0.447] 81 mC40-CaFeO6Si2-15 mC40 15 [‘e’, ‘e’, ‘fff’, ‘f’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [9.79, 0.901123595506, 0.548518896834, 105.81] [0.3082, -0.0942, 0.3888, 0.4123, 0.8659, 0.1365, 0.2411, 0.6799, 0.1468, 0.4802, 0.0124, 0.2117, 0.4057, 0.7764] 82 tP2-AuCu-123 tP2 123 [‘a’, ‘d’] [‘a’, ‘c/a’] [] [2.8, 1.31071428571] [] 83 hR3-Sm-166 hR3 166 [‘ac’] [‘a’, ‘c/a’] [‘x2’] [3.62036, 7.25049442597] [0.22222] 84 cF128-Cr9Fe16Ni7-225 cF128 225 [‘acd’, ‘ff’, ‘be’] [‘a’] [‘x5’, ‘x6’, ‘x7’] [11.48] [0.25, 0.875, 0.625] 85 oP12-Ag2Se-19 oP12 19 [‘aa’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [7.764, 0.909582689335, 0.558088614116] [0.185, 0.07, 0.465, 0.055, 0.765, -0.008, 0.884, -0.011, 0.391] 86 tP16-PdS-84 tP16 84 [‘cej’, ‘k’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘z4’] [6.429, 1.02830922383] [0.46779, 0.25713, 0.19361, 0.30754, 0.22904] 87 mC12-Po-5 mC12 5 [‘ccc’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [7.42, 0.578167115903, 1.90026954178, 92.0] [0.05, 0.27, 0.245, 0.63, 0.3, 0.4, 0.245, 0.43, 0.07] 88 hR10-Al2O3-167 hR10 167 [‘c’, ‘e’] [‘a’, ‘c/a’] [‘x1’, ‘x2’] [4.7607, 2.72957758313] [0.35216, 0.5561] 89 mC8-CuO-15 mC8 15 [‘c’, ‘e’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’] [4.6837, 0.730747058949, 1.0950317057, 120.34] [0.4184] 90 hP12-CSi-186 hP12 186 [‘abb’, ‘abb’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘z5’, ‘z6’] [3.08129, 4.90695780014] [0.1254, 0.0, 0.29215, -0.0415, 0.16675, 0.8335] 91 tP30-CrFe-136 tP30 136 [‘bfiij’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘z5’] [8.7966, 0.518177477662] [0.39864, 0.13122, 0.46349, 0.06609, 0.73933, 0.18267, 0.25202] 92 oP16-CKNS-57 oP16 57 [‘d’, ‘c’, ‘d’, ‘d’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’] [6.707, 0.997614432682, 1.13627553303] [0.208, 0.7704, 0.2871, 0.889, 0.4154, 0.605, 0.1087] 93 oC12-Si2Zr-63 oC12 63 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘y3’] [3.73, 3.94638069705, 0.983914209115] [0.061, 0.75, 0.396] 94 hP24-MgNi2-194 hP24 194 [‘ef’, ‘fgh’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x5’] [4.824, 3.28067993367] [0.04598, 0.84417, 0.12514, 0.16429] 95 hR6-CSi-160 hR6 160 [‘aaa’, ‘aaa’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘x6’] [3.01791, 7.34847294982] [0.0, 0.22222, 0.77778, 0.08333, 0.30556, 0.86111] 96 hP9-O2Si-180 hP9 180 [‘j’, ‘c’] [‘a’, ‘c/a’] [‘x2’] [4.9977, 1.09252256038] [0.2072] 97 oC80-B2C2Mg-64 oC80 64 [‘efg’, ‘efg’, ‘df’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y2’, ‘y3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [10.922, 0.866233290606, 0.682933528658] [0.84657, 0.0946, 0.9271, 0.5886, 0.276, -0.0792, 0.2314, 0.27981, -0.0113, 0.1278, 0.3415, 0.2438, 0.1245, 0.175, 0.2231] 98 mC48-O2Si-15 mC48 15 [‘aefff’, ‘ff’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [7.1356, 1.73344918437, 1.00532541062, 120.34] [0.1163, 0.266, 0.1234, 0.9401, 0.3114, 0.1038, 0.3282, 0.0172, 0.2117, 0.4782, 0.14033, 0.10833, 0.07227, 0.50682, 0.15799, 0.54077] 99 cI16-Li-220 cI16 220 [‘c’] [‘a’] [‘x1’] [5.2716] [0.049] 100 hP6-CaCu5-191 hP6 191 [‘a’, ‘cg’] [‘a’, ‘c/a’] [] [5.405, 0.773913043478] [] 101 cF24-AuBe5-216 cF24 216 [‘a’, ‘ce’] [‘a’] [‘x3’] [6.1] [0.625] 102 cI40-Ga4Ni-197 cI40 197 [‘cde’, ‘c’] [‘a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’] [8.4295] [0.1668, 0.3345, 0.6476, 0.7484] 103 cI40-C3Pu2-220 cI40 220 [‘d’, ‘c’] [‘a’] [‘x1’, ‘x2’] [8.135] [0.0492, 0.2896] 104 cF24-Cu2Mg-227 cF24 227 [‘d’, ‘a’] [‘a’] [] [7.02] [] 105 hR5-Bi2Te3-166 hR5 166 [‘c’, ‘ac’] [‘a’, ‘c/a’] [‘x2’, ‘x3’] [4.36914, 6.96313919902] [0.399, 0.208] 106 hP8-AlCCr2-194 hP8 194 [‘d’, ‘a’, ‘f’] [‘a’, ‘c/a’] [‘z3’] [2.86, 4.48251748252] [0.086] 107 tP7-CoGa5Ho-123 tP7 123 [‘b’, ‘ci’, ‘a’] [‘a’, ‘c/a’] [‘z4’] [4.207, 1.61516520086] [0.312] 108 mP4-Te-4 mP4 4 [‘aa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’] [3.104, 2.42042525773, 1.53350515464, 92.71] [0.25, 0.23, 0.48, 0.48, 0.0, 0.02] 109 cP6-NbO-221 cP6 221 [‘c’, ‘d’] [‘a’] [] [4.2101] [] 110 hP4-AsNi-194 hP4 194 [‘c’, ‘a’] [‘a’, ‘c/a’] [] [3.619, 1.39375518099] [] 111 hP6-InNi2-194 hP6 194 [‘c’, ‘ad’] [‘a’, ‘c/a’] [] [4.186, 1.22527472527] [] 112 mC10-O3Pb(Ti0.48)Zr0.52-8 mC10 8 [‘ab’, ‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.72204, 0.9978207073, 0.722908263486, 90.498] [0.5515, -0.0994, 0.0, 0.0, 0.523, 0.4492, 0.288, 0.2434, 0.3729] 113 mP12-O2Zr-14 mP12 14 [‘ee’, ‘e’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.1505, 1.01186292593, 1.03238520532, 99.23] [0.07, 0.3317, 0.3447, 0.4496, 0.7569, 0.4792, 0.2754, 0.0395, 0.2083] 114 cI58-Mn-217 cI58 217 [‘acgg’] [‘a’] [‘x2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [8.911] [0.31787, -0.08958, 0.28194, 0.64294, 0.03457] 115 hP6-CoSn-191 hP6 191 [‘f’, ‘ad’] [‘a’, ‘c/a’] [] [5.279, 0.806914188293] [] 116 tP4-CaCuO2-123 tP4 123 [‘d’, ‘a’, ‘f’] [‘a’, ‘c/a’] [] [3.8611, 0.828649866618] [] 117 cI16-Si-206 cI16 206 [‘c’] [‘a’] [‘x1’] [4.11971] [0.1001] 118 cP16-ClCu-205 cP16 205 [‘c’, ‘c’] [‘a’] [‘x1’, ‘x2’] [6.4162] [0.1527, 0.6297] 119 tP4-Np-129 tP4 129 [‘ac’] [‘a’, ‘c/a’] [‘z2’] [4.897, 0.69185215438] [0.375] 120 aP12-FeS2-1 aP12 1 [‘aaaa’, ‘aaaaaaaa’] [‘a’, ‘b/a’, ‘c/a’, ‘alpha’, ‘beta’, ‘gamma’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’] [5.417, 1.0, 1.0, 90.0, 90.0, 90.0] [0.001, 0.002, 0.003, 0.4966, 0.0001, 0.5036, 0.5001, 0.502, 0.0011, -0.0006, 0.5013, 0.5038, 0.3857, 0.3832, 0.384, 0.1149, 0.6114, 0.8846, 0.8854, 0.1157, 0.6143, 0.6153, 0.8865, 0.1141, 0.6151, 0.6132, 0.6137, 0.8854, 0.3818, 0.1149, 0.1147, 0.8856, 0.3841, 0.3857, 0.1161, 0.8842] 121 oP20-CaO3Ti-62 oP20 62 [‘c’, ‘cd’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.4224, 1.41099881971, 0.996661994689] [0.4877, -0.0084, 0.0313, 0.0586, 0.288, 0.537, 0.213] 122 tP10-Si2U3-127 tP10 127 [‘g’, ‘ah’] [‘a’, ‘c/a’] [‘x2’, ‘x3’] [7.3364, 0.530232811733] [0.3841, 0.1821] 123 cP6-Cu2O-224 cP6 224 [‘b’, ‘a’] [‘a’] [] [4.267] [] 124 mP16-Pu-11 mP16 11 [‘eeeeeeee’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘z6’, ‘x7’, ‘z7’, ‘x8’, ‘z8’] [6.183, 0.779880316998, 1.77308749798, 101.79] [0.345, 0.162, 0.767, 0.168, 0.128, 0.34, 0.657, 0.457, 0.025, 0.618, 0.473, 0.653, 0.328, -0.074, 0.869, 0.894] 125 oI4-AsGa-44 oI4 44 [‘a’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’] [4.92, 0.973577235772, 0.535569105691] [0.0, 0.425] 126 tI16-SiU3-140 tI16 140 [‘b’, ‘ah’] [‘a’, ‘c/a’] [‘x3’] [6.017, 1.44241316271] [0.231] 127 oP2-CdTe-25 oP2 25 [‘b’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’] [2.8102, 1.87104120703, 1.0769696107] [0.0, 0.25] 128 tP8-BaS3-113 tP8 113 [‘a’, ‘ce’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘z3’] [6.871, 0.606622034638] [0.206, 0.1797, 0.476] 129 cF8-ClNa-225 cF8 225 [‘a’, ‘b’] [‘a’] [] [5.63931] [] 130 cP20-Mn-213 cP20 213 [‘cd’] [‘a’] [‘x1’, ‘y2’] [6.315] [0.06361, 0.20224] 131 hP6-AlB4Mg-191 hP6 191 [‘a’, ‘h’, ‘b’] [‘a’, ‘c/a’] [‘z3’] [3.04436, 2.20489035462] [0.2413] 132 hR5-Ni3S2-155 hR5 155 [‘e’, ‘c’] [‘a’, ‘c/a’] [‘x1’, ‘x2’] [5.73296, 1.24097324942] [0.2521, 0.2449] 133 oP8-Np-62 oP8 62 [‘cc’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [6.663, 0.708839861924, 0.73345339937] [0.464, 0.292, 0.181, 0.658] 134 hP2-Mg-194 hP2 194 [‘c’] [‘a’, ‘c/a’] [] [3.2093, 1.62359393014] [] 135 oP16-CFe3-62 oP16 62 [‘c’, ‘cd’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.09, 1.3257367387, 0.888605108055] [0.39, 0.05, 0.036, 0.852, 0.186, 0.063, 0.328] 136 tP50-B-134 tP50 134 [‘bmmnn’] [‘a’, ‘c/a’] [‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [8.74, 0.575514874142] [0.0048, 0.1685, 0.1305, 0.628, 0.1695, 0.5228, 0.1635, 0.0753, 0.3383, 0.1485] 137 oC12-Br2Hg-36 oC12 36 [‘aa’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’] [4.624, 1.46820934256, 2.69139273356] [0.333, 0.0, 0.061, 0.134, 0.395, 0.366] 138 cP8-N-205 cP8 205 [‘c’] [‘a’] [‘x1’] [5.65] [0.05569] 139 hP9-Fe2P-150 hP9 150 [‘ef’, ‘bd’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’] [5.85, 0.589743589744] [0.875, 0.26, 0.6] 140 cF4-Cu-225 cF4 225 [‘a’] [‘a’] [] [3.61491] [] 141 oP4-CuTe-59 oP4 59 [‘a’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’] [3.15, 1.29841269841, 2.20634920635] [0.051, 0.277] 142 hP6-MoS2-194 hP6 194 [‘c’, ‘f’] [‘a’, ‘c/a’] [‘z2’] [3.161, 3.8895919013] [0.6275] 143 hR26-AlPd-148 hR26 148 [‘bff’, ‘aff’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [15.659, 0.335334312536] [0.054, 0.346, 0.098, 0.754, 0.15699, 0.6, 0.555, 0.84401, 0.599, 0.252, 0.65501, 0.098] 144 cI52-Cu5Zn8-217 cI52 217 [‘ce’, ‘cg’] [‘a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘z4’] [8.8664] [0.32774, 0.10781, 0.64421, 0.68844, 0.03674] 145 cP12-FeS2-205 cP12 205 [‘a’, ‘c’] [‘a’] [‘x2’] [5.417] [0.3851] 146 tI16-SeTl-140 tI16 140 [‘ab’, ‘h’] [‘a’, ‘c/a’] [‘x3’] [8.03, 0.87297633873] [0.179] 147 hP12-CuS-194 hP12 194 [‘df’, ‘ce’] [‘a’, ‘c/a’] [‘z3’, ‘z4’] [3.976, 4.12022132797] [0.0637, 0.10724] 148 oC20-PtSn4-41 oC20 41 [‘a’, ‘bb’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [6.388, 1.00485284909, 1.7778647464] [0.0, 0.673, 0.327, 0.376, 0.827, 0.673, 0.125] 149 cP32-CrFe27MoNi3-221 cP32 221 [‘a’, ‘dij’, ‘b’, ‘c’] [‘a’] [‘y5’, ‘y6’] [7.04] [0.245, 0.26] 150 oP13-Ba2Cu3O7–xY-47 oP13 47 [‘t’, ‘aq’, ‘eqrs’, ‘h’] [‘a’, ‘b/a’, ‘c/a’] [‘z4’, ‘z5’, ‘z6’, ‘z7’, ‘z8’] [3.8187, 1.01691675177, 3.05567339671] [0.3554, 0.1579, 0.3771, 0.3788, 0.18445] 151 cI32-CrFe12Ni3-229 cI32 229 [‘a’, ‘h’, ‘b’] [‘a’] [‘y3’] [7.04] [0.7625] 152 hP9-Fe2P-189 hP9 189 [‘fg’, ‘bc’] [‘a’, ‘c/a’] [‘x3’, ‘x4’] [5.877, 0.584822188191] [0.256, 0.589] 153 cP5-CFe4-215 cP5 215 [‘a’, ‘e’] [‘a’] [‘x2’] [3.878] [0.265] 154 oP16-CuS2Sb-62 oP16 62 [‘c’, ‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [6.018, 0.630741110003, 2.4086075108] [0.2522, 0.8276, 0.6221, 0.095, 0.8706, 0.8244, 0.226, 0.06333] 155 tP30-U-136 tP30 136 [‘bfiij’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘z5’] [10.59, 0.532011331445] [0.1033, 0.3667, 0.0383, 0.5608, 0.2354, 0.3183, 0.27] 156 cF12-CaF2-225 cF12 225 [‘a’, ‘c’] [‘a’] [] [5.4631] [] 157 hP18-Mg2Ni-180 hP18 180 [‘fi’, ‘bd’] [‘a’, ‘c/a’] [‘z3’, ‘x4’] [5.198, 2.54136206233] [0.163, 0.1141] 158 hR2-C-166 hR2 166 [‘c’] [‘a’, ‘c/a’] [‘x1’] [2.456, 4.08957654723] [0.16667] 159 cF108-CrFe18Ni8-225 cF108 225 [‘a’, ‘eh’, ‘f’] [‘a’] [‘x2’, ‘x3’, ‘y4’] [10.56] [0.325, 0.65833, 0.66] 160 hP16-AlN3Ti4-194 hP16 194 [‘c’, ‘af’, ‘ef’] [‘a’, ‘c/a’] [‘z3’, ‘z4’, ‘z5’] [2.988, 7.82195448461] [0.1543, 0.605, 0.0539] 161 oP20-S3Sb2-62 oP20 62 [‘ccc’, ‘cc’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [11.282, 0.339443361106, 0.994947704308] [0.2922, 0.19181, 0.4504, 0.877, 0.6246, 0.5611, -0.02937, 0.17398, 0.64939, -0.03603] 162 tP4-PtS-131 tP4 131 [‘c’, ‘e’] [‘a’, ‘c/a’] [] [4.9073, 1.24500234345] [] 163 oC4-U-63 oC4 63 [‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’] [2.8444, 2.06331739558, 1.73379271551] [0.10228] 164 cP16-CrFe11MoNi3-221 cP16 221 [‘a’, ‘dg’, ‘b’, ‘c’] [‘a’] [‘x5’] [5.74] [0.245] 165 oP8-SnS-62 oP8 62 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [11.18, 0.356171735242, 0.387209302326] [0.3507, 0.0201, 0.61937, 0.3806] 166 hP12-MgZn2-194 hP12 194 [‘f’, ‘ah’] [‘a’, ‘c/a’] [‘z2’, ‘x3’] [5.223, 1.64005360904] [0.06286, 0.83048] 167 oP8-AsCo-33 oP8 33 [‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’] [5.2857, 1.11007056776, 0.659950432298] [0.1996, 0.5867, 0.2506, 0.002, 0.2003, 0.25] 168 hP6-C-194 hP6 194 [‘h’] [‘a’, ‘c/a’] [‘x1’] [4.40445, 0.568892824303] [0.44799] 169 cP8-N-198 cP8 198 [‘aa’] [‘a’] [‘x1’, ‘x2’] [5.65] [0.0699, -0.0378] 170 oP12-AlPS4-16 oP12 16 [‘ag’, ‘cd’, ‘uu’] [‘a’, ‘b/a’, ‘c/a’] [‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [5.61, 1.01069518717, 1.61319073084] [0.2, 0.26, 0.125, 0.74, 0.8, 0.63] 171 cF24-O2Si-227 cF24 227 [‘c’, ‘a’] [‘a’] [] [7.166] [] 172 cF52-B12U-225 cF52 225 [‘i’, ‘a’] [‘a’] [‘y2’] [7.468] [0.666] 173 hP8-CFe3-182 hP8 182 [‘c’, ‘g’] [‘a’, ‘c/a’] [‘x2’] [4.8507, 0.866967654153] [0.3249] 174 cF16-BiF3-225 cF16 225 [‘a’, ‘bc’] [‘a’] [] [5.853] [] 175 cP46-Si-223 cP46 223 [‘dik’] [‘a’] [‘x2’, ‘y3’, ‘z3’] [10.355] [0.1837, 0.1172, 0.3077] 176 mC28-B2Pd5-15 mC28 15 [‘f’, ‘eff’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [12.786, 0.387533239481, 0.427968090099, 97.03333] [0.5727, 0.106, 0.311, 0.077, 0.0958, 0.0952, 0.4213, 0.7127, 0.0726, 0.3138] 177 oC8-CdPt3-65 oC8 65 [‘a’, ‘bf’] [‘a’, ‘b/a’, ‘c/a’] [] [5.82068, 1.35259626023, 0.493507631411] [] 178 hP36-Ag(CKN)2-163 hP36 163 [‘h’, ‘i’, ‘bf’, ‘i’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [7.384, 2.37716684724] [0.01, 0.833, 0.33333, 0.03833, 0.141, 0.03167, 0.365, 0.083] 179 oC8-I-64 oC8 64 [‘f’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’] [7.11906, 0.654575182679, 1.37596817557] [0.15485, 0.1175] 180 tI12-O2Ti-141 tI12 141 [‘e’, ‘a’] [‘a’, ‘c/a’] [‘z2’] [3.785, 2.51360634082] [0.08306] 181 oF8-Pu-70 oF8 70 [‘a’] [‘a’, ‘b/a’, ‘c/a’] [] [3.1587, 1.82613100326, 3.21714629436] [] 182 hP9-NV2-162 hP9 162 [‘ad’, ‘k’] [‘a’, ‘c/a’] [‘x3’, ‘z3’] [4.917, 0.929021761237] [0.325, 0.272] 183 oP24-AuTe2-28 oP24 28 [‘acd’, ‘ccddd’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [16.54, 0.533252720677, 0.269649334946] [0.0, 0.319, 0.014, 0.018, 0.042, 0.617, 0.042, 0.624, 0.334, 0.5, 0.503, 0.301, 0.042, 0.632, 0.636, 0.5, 0.619, 0.036, 0.5] 184 cI80-Mn2O3-206 cI80 206 [‘a’, ‘d’, ‘e’] [‘a’] [‘x2’, ‘x3’, ‘y3’, ‘z3’] [9.4] [-0.0344, 0.338, 0.1, 0.125] 185 hP3-Se-152 hP3 152 [‘a’] [‘a’, ‘c/a’] [‘x1’] [4.3662, 1.13453346159] [0.2254] 186 tP6-O2Ti-136 tP6 136 [‘f’, ‘a’] [‘a’, ‘c/a’] [‘x2’] [4.5922, 0.644005052045] [0.30496] 187 cP8-alpha-CO-198 cP8 198 [‘a’, ‘a’] [‘a’] [‘x1’, ‘x2’] [5.63] [-0.042, 0.067] 188 mP4-NiTi-11 mP4 11 [‘e’, ‘e’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [2.8837, 1.42393452856, 1.61854561848, 82.062] [0.0387, 0.8252, 0.5887, 0.7184] 189 cP12-NiSSb-198 cP12 198 [‘a’, ‘a’, ‘a’] [‘a’] [‘x1’, ‘x2’, ‘x3’] [5.881] [-0.024, 0.39, 0.875] 190 hR1-beta-Po-166 hR1 166 [‘a’] [‘a’, ‘c/a’] [] [5.07846, 0.968139947937] [] 191 hP9-CrSi2-180 hP9 180 [‘d’, ‘j’] [‘a’, ‘c/a’] [‘x2’] [4.42758, 1.43826876081] [0.16559] 192 tI14-Al2CdS4-82 tI14 82 [‘bc’, ‘a’, ‘g’] [‘a’, ‘c/a’] [‘x4’, ‘y4’, ‘z4’] [5.55, 1.85585585586] [0.26, 0.25, 0.13] 193 hR7-B5Mo2-166 hR7 166 [‘acc’, ‘c’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘x4’] [3.011, 6.9511790103] [0.186, 0.33333, 0.075] 194 oF72-GeS2-43 oF72 43 [‘ab’, ‘bbb’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [11.66, 1.91595197256, 0.58833619211] [0.0, 0.125, 0.13889, 0.0, 0.02222, 0.08056, 0.18333, 0.15278, -0.01389, -0.18333, 0.0625, 0.125, 0.27778] 195 hP4-C-186 hP4 186 [‘ab’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [2.47, 2.75303643725] [0.0, 0.07143] 196 cP2-ClCs-221 cP2 221 [‘b’, ‘a’] [‘a’] [] [4.07925] [] 197 hP1-HgSn6–10-191 hP1 191 [‘a’] [‘a’, ‘c/a’] [] [3.2062, 0.931195808122] [] 198 hP9-AgZn-147 hP9 147 [‘g’, ‘ad’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘y3’, ‘z3’] [7.636, 0.369264012572] [0.25, 0.33333, 0.0, 0.25] 199 tI16-BMo-141 tI16 141 [‘e’, ‘e’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [3.108, 5.45045045045] [0.227, 0.071] 200 cP16-H3N-198 cP16 198 [‘b’, ‘a’] [‘a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [5.1305] [0.2107, 0.3689, 0.2671, 0.1159] 201 oC8-C2CeNi-38 oC8 38 [‘e’, ‘a’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘y3’, ‘z3’] [3.875, 1.17470967742, 1.59019354839] [0.0, 0.6144, 0.155, 0.2914] 202 tP4-N-136 tP4 136 [‘f’] [‘a’, ‘c/a’] [‘x1’] [3.957, 1.29112964367] [0.098] 203 hP3-AlB2-191 hP3 191 [‘a’, ‘d’] [‘a’, ‘c/a’] [] [3.005, 1.08276206323] [] 204 hR1-alpha-Hg-166 hR1 166 [‘a’] [‘a’, ‘c/a’] [] [3.45741, 1.92728082582] [] 205 hP8-AsNa3-194 hP8 194 [‘c’, ‘bf’] [‘a’, ‘c/a’] [‘z3’] [5.088, 1.76533018868] [-0.083] 206 oF128-S-70 oF128 70 [‘hhhh’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [10.4646, 1.22947843205, 2.33988876785] [0.14415, 0.04732, 0.0486, 0.29277, 0.2269, 0.25406, 0.21598, 0.28022, 0.32618, 0.21405, 0.15761, 0.37947] 207 tI4-Si-139 tI4 139 [‘e’] [‘a’, ‘c/a’] [‘z1’] [3.34916, 1.94217355994] [0.819] 208 hR105-B-166 hR105 166 [‘bchhhhhhhhhiiii’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘x7’, ‘y7’, ‘x8’, ‘y8’, ‘x9’, ‘y9’, ‘x10’, ‘y10’, ‘x11’, ‘y11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’] [10.96, 2.17974452555] [0.3848, 0.3843, 0.21309, 0.4895, 0.2178, 0.3873, 0.56899, 0.1991, 0.50609, 0.1983, 0.6874, 0.1032, 0.49209, 0.9933, 0.6698, 0.1008, 0.8374, 0.0025, 0.16801, 0.3622, 0.58109, 0.0976, 0.3765, 0.68261, 0.2024, 0.1673, 0.55209, 0.8921, 0.1777, 0.3473, 0.0033] 209 hP4-C-194 hP4 194 [‘bc’] [‘a’, ‘c/a’] [] [2.464, 2.72362012987] [] 210 tI24-O4SiZr-141 tI24 141 [‘h’, ‘b’, ‘a’] [‘a’, ‘c/a’] [‘y3’, ‘z3’] [6.6042, 0.905423821205] [0.066, 0.1951] 211 tI12-BO4P-82 tI12 82 [‘c’, ‘g’, ‘a’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘z3’] [4.3404, 1.53216293429] [0.256, 0.2566, 0.3722] 212 oP6-FeS2-58 oP6 58 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’] [4.4446, 1.22049228277, 0.761913333033] [0.2004, 0.3787] 213 cP5-CaO3Ti-221 cP5 221 [‘a’, ‘c’, ‘b’] [‘a’] [] [3.795] [] 214 oP16-CdSb-61 oP16 61 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’] [6.471, 1.27538247566, 1.31757070005] [0.136, 0.072, 0.108, 0.456, 0.119, 0.872] 215 mP32-Se-14 mP32 14 [‘eeeeeeee’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [9.31, 0.866809881847, 1.38023630505, 93.13333] [0.437, 0.185, 0.084, 0.246, 0.273, -0.023, 0.24, 0.102, 0.828, 0.05, -0.08, 0.852, 0.157, 0.669, -0.09, 0.142, 0.66, 0.09, 0.368, 0.746, 0.16, 0.334, 0.021, 0.21] 216 hP4-SZn-186 hP4 186 [‘b’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [3.8227, 1.63776911607] [0.3748, 0.0] 217 oC8-IrV-65 oC8 65 [‘j’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y2’] [5.971, 1.1314687657, 0.468263272484] [0.28, 0.22] 218 hP6-BCLi-194 hP6 194 [‘c’, ‘d’, ‘a’] [‘a’, ‘c/a’] [] [2.752, 2.56468023256] [] 219 cF48-CTi2-227 cF48 227 [‘c’, ‘e’] [‘a’] [‘x2’] [8.6] [0.245] 220 cI10-F4Si-217 cI10 217 [‘c’, ‘a’] [‘a’] [‘x2’] [5.45858] [0.165] 221 mP84-P-13 mP84 13 [‘ggggggggggggggggggggg’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’] [9.21, 0.99348534202, 2.45385450597, 106.1] [0.30089, 0.20127, 0.18147, 0.17387, 0.03262, 0.11695, 0.05014, -0.05231, 0.18035, -0.07589, 0.78099, 0.11634, 0.79463, 0.67872, 0.1738, 0.68463, 0.51532, 0.10402, 0.56601, 0.44932, 0.17224, 0.42424, 0.27741, 0.11672, 0.0412, 0.39067, 0.07245, -0.00092, 0.15881, 0.04497, 0.78847, 0.13878, 0.07346, 0.7486, -0.09081, 0.04464, 0.53574, 0.87264, 0.06842, 0.50833, 0.63715, 0.03304, 0.30515, 0.63715, 0.06617, 0.25041, 0.40555, 0.0442, 0.146, 0.38905, 0.17219, 0.86038, 0.10055, 0.17357, 0.59606, 0.82384, 0.1694, 0.41856, 0.64581, 0.16732, -0.05418, 0.32296, 0.2006] 222 hP24-H3Ho-165 hP24 165 [‘adg’, ‘f’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [6.308, 1.03994927077] [0.167, 0.666, 0.356, 0.028, 0.096] 223 cP7-B6Ca-221 cP7 221 [‘f’, ‘a’] [‘a’] [‘x2’] [4.145] [0.2117] 224 hP9-O2Si-152 hP9 152 [‘c’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [4.914, 1.10012210012] [0.4699, 0.413, 0.2668, 0.214] 225 tI16-CuFeS2-122 tI16 122 [‘a’, ‘b’, ‘d’] [‘a’, ‘c/a’] [‘x3’] [5.289, 1.97069389299] [0.2574] 226 cI112-Ga4Ni3-230 cI112 230 [‘af’, ‘g’] [‘a’] [‘x2’, ‘y3’] [11.411] [0.0, 0.625] 227 oC8-BCr-63 oC8 63 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’] [2.9782, 2.64253575985, 0.985360284736] [0.436, 0.14525] 228 cF96-NiTi2-227 cF96 227 [‘e’, ‘cf’] [‘a’] [‘x2’, ‘x3’] [11.278] [0.215, 0.44] 229 tI10-Al4Ba-139 tI10 139 [‘de’, ‘a’] [‘a’, ‘c/a’] [‘z3’] [4.53, 2.45033112583] [0.38] 230 oC24-PdSn2-41 oC24 41 [‘aa’, ‘bb’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [6.478, 1.0, 1.87635072553] [0.01, 0.238, 0.342, 0.158, 0.125, 0.25, 0.25, -0.125] 231 cI26-Al12W-204 cI26 204 [‘g’, ‘a’] [‘a’] [‘y2’, ‘z2’] [7.58] [0.184, 0.691] 232 cF8-SZn-216 cF8 216 [‘c’, ‘a’] [‘a’] [] [5.4093] [] 233 cF16-NaTl-227 cF16 227 [‘a’, ‘b’] [‘a’] [] [7.483] [] 234 oP6-CaCl2-58 oP6 58 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’] [6.24, 1.03044871795, 0.673076923077] [0.275, 0.325] 235 hR2-alpha-As-166 hR2 166 [‘c’] [‘a’, ‘c/a’] [‘x1’] [3.7595, 2.7815666977] [0.22754] 236 mC34-Pu-12 mC34 12 [‘ahiiijj’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [11.93871, 0.876392843113, 0.658278825769, 129.00411] [0.22, 0.854, 0.241, 0.663, 0.745, 0.566, 0.238, 0.355, 0.232, -0.037, 0.333, 0.35, 0.586] 237 oP20-B4Mg-62 oP20 62 [‘ccd’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.464, 0.810395314788, 1.36749633968] [0.22451, 0.65626, 0.55801, 0.6466, 0.05131, 0.36362, 0.13079, 0.0579, 0.06543] 238 tP6-Cu2Sb-129 tP6 129 [‘ac’, ‘c’] [‘a’, ‘c/a’] [‘z2’, ‘z3’] [4.0006, 1.52584612308] [0.27, 0.7] 239 tI80-In2S3-141 tI80 141 [‘ceh’, ‘hhh’] [‘a’, ‘c/a’] [‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’] [7.5937, 4.26037373086] [0.2044, 0.5201, 0.3324, 0.516, 0.2547, 0.494, 0.0859, 0.4667, 0.4164] 240 cF112-CFe3W3-227 cF112 227 [‘c’, ‘de’, ‘f’] [‘a’] [‘x3’, ‘x4’] [11.087] [0.7047, 0.323] 241 hR10-FeO3Ti-148 hR10 148 [‘c’, ‘f’, ‘c’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [5.0884, 2.76815894977] [0.35537, 0.1464, 0.22174, 0.56249, 0.95095] 242 tI96-PPrS4-142 tI96 142 [‘e’, ‘ab’, ‘gg’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [10.914, 1.77396005131] [0.0375, 0.2482, 0.3197, -0.0867, 0.0923, 0.1117, 0.0025] 243 tI26-Mn12Th-139 tI26 139 [‘fij’, ‘a’] [‘a’, ‘c/a’] [‘x3’, ‘x4’] [8.47, 0.584415584416] [0.361, 0.278] 244 oC16-CuO2Sr-63 oC16 63 [‘c’, ‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘y3’, ‘y4’] [3.577, 4.56863293263, 1.09538719597] [0.06109, -0.0558, 0.1792, 0.33096] 245 tI14-CuLa2O4-139 tI14 139 [‘a’, ‘e’, ‘ce’] [‘a’, ‘c/a’] [‘z3’, ‘z4’] [3.7817, 3.50337149959] [0.36075, 0.1824] 246 tI4-Sn-141 tI4 141 [‘a’] [‘a’, ‘c/a’] [] [5.8318, 0.545611989437] [] 247 mC14-Au5Mn2-12 mC14 12 [‘aii’, ‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [9.188, 0.430343926861, 0.705158902917, 97.56] [0.14286, 0.42857, 0.28571, 0.85714, 0.42857, 0.28571] 248 hP8-CSi-186 hP8 186 [‘ab’, ‘ab’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’] [3.08051, 3.27374363336] [0.18784, 0.0, 0.43671, 0.24982] 249 mC16-AlCl3-12 mC16 12 [‘g’, ‘ij’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘x2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.914, 1.73047007102, 1.03956712885, 108.25] [0.1662, 0.2147, 0.2263, 0.2518, 0.32131, 0.2248] 250 hR7-C6Ca-166 hR7 166 [‘g’, ‘a’] [‘a’, ‘c/a’] [‘x2’] [4.33304, 3.13251204697] [0.16667] 251 tI6-H2Th-139 tI6 139 [‘d’, ‘a’] [‘a’, ‘c/a’] [] [4.1, 1.22682926829] [] 252 hR8-AlF3-155 hR8 155 [‘c’, ‘de’] [‘a’, ‘c/a’] [‘x1’, ‘y2’, ‘y3’] [4.91608, 2.53341483458] [0.237, 0.43, 0.07] 253 oP12-PbCl2-62 oP12 62 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’] [7.6204, 0.595008136056, 1.1869718125] [0.125, 0.4217, 0.0202, 0.837, 0.2377, 0.0959] 254 hP6-CaIn2-194 hP6 194 [‘b’, ‘f’] [‘a’, ‘c/a’] [‘z2’] [4.895, 1.58324821246] [0.045] 255 oP40-C3Cr7-62 oP40 62 [‘cd’, ‘cccdd’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [4.526, 1.54882898807, 2.68272205038] [0.4594, 0.5629, 0.0579, 0.6261, 0.2501, 0.2063, 0.2619, 0.4165, 0.0288, 0.0291, 0.3428, 0.0565, 0.0642, 0.8119, 0.2509, 0.0657, 0.0218] 256 hP6-Cu2Te-191 hP6 191 [‘h’, ‘e’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [4.237, 1.71040830776] [0.306, 0.16] 257 oI12-S2Si-72 oI12 72 [‘j’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’] [9.583, 0.585829072316, 0.578837524783] [0.1182, 0.2088] 258 oF24-Si2Ti-70 oF24 70 [‘e’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’] [8.2671, 0.580614725841, 1.0342804611] [0.4615] 259 oC24-O2Si-20 oC24 20 [‘abc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [8.74, 0.576659038902, 0.942791762014] [0.3336, 0.4403, 0.2453, 0.1971, 0.2713, 0.33154, 0.03589, 0.81143] 260 cP8-AsCu3S4-215 cP8 215 [‘a’, ‘c’, ‘e’] [‘a’] [‘x3’] [5.28] [0.25] 261 hR2-beta-O-166 hR2 166 [‘c’] [‘a’, ‘c/a’] [‘x1’] [3.289, 3.42991790818] [0.0543] 262 hP12-O2Si-194 hP12 194 [‘cg’, ‘f’] [‘a’, ‘c/a’] [‘z2’] [5.052, 1.63697545527] [0.062] 263 tI18-Te4Ti5-87 tI18 87 [‘h’, ‘ah’] [‘a’, ‘c/a’] [‘x2’, ‘y2’, ‘x3’, ‘y3’] [10.164, 0.37111373475] [0.2797, -0.0589, 0.3752, 0.6856] 264 hP4-La-194 hP4 194 [‘ac’] [‘a’, ‘c/a’] [] [3.77, 3.2175066313] [] 265 hP12-CMo-194 hP12 194 [‘af’, ‘bf’] [‘a’, ‘c/a’] [‘z3’, ‘z4’] [3.01, 4.85382059801] [0.166, 0.583] 266 oP20-O3Sb2-56 oP20 56 [‘ce’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [4.911, 2.53797597231, 1.10201588271] [0.029, 0.147, 0.058, 0.861, 0.044, 0.128, 0.179] 267 oC12-Au2V-38 oC12 38 [‘de’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’] [4.684, 1.81084543126, 1.0269000854] [0.06, 0.5, 0.17, 0.56, 0.17, 0.0] 268 mP12-AgAuTe4-13 mP12 13 [‘e’, ‘a’, ‘gg’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [8.95, 0.500335195531, 1.63360893855, 145.35] [0.5182, 0.2986, 0.0278, 0.0003, 0.2821, 0.4045, 0.2366] 269 tI18-Pt8Ti-139 tI18 139 [‘hi’, ‘a’] [‘a’, ‘c/a’] [‘x2’, ‘x3’] [8.312, 0.468840230991] [0.333, 0.327] 270 aP4-Cf-2 aP4 2 [‘aci’] [‘a’, ‘b/a’, ‘c/a’, ‘alpha’, ‘beta’, ‘gamma’] [‘x3’, ‘y3’, ‘z3’] [3.307, 2.24130631993, 0.844572119746, 89.06, 85.15, 85.7] [0.572, 0.259, 0.433] 271 oC16-Ga3Pt5-65 oC16 65 [‘ah’, ‘bej’] [‘a’, ‘b/a’, ‘c/a’] [‘x4’, ‘y5’] [8.031, 0.926410160628, 0.491595069107] [0.25, 0.225] 272 aP6-I4P2-2 aP6 2 [‘ii’, ‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘alpha’, ‘beta’, ‘gamma’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [4.56, 1.54824561404, 1.62280701754, 80.2, 106.96667, 98.2] [0.557, 0.73, 0.165, 0.82, 0.803, 0.695, 0.397, 0.639, 0.463] 273 oC8-P-64 oC8 64 [‘f’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’] [3.3136, 3.16211974891, 1.32070859488] [0.10168, 0.08056] 274 oI6-MoPt2-71 oI6 71 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘y2’] [2.75984, 2.9999963766, 1.4241115427] [0.35333] 275 hR16-C8H8-148 hR16 148 [‘cf’, ‘cf’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [6.29713, 1.8633345667] [0.11546, 0.21, 0.10706, 0.81289, 0.19519, 0.1848, 0.6754, 0.3468] 276 oP12-Co2Si-62 oP12 62 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’] [4.918, 0.7600650671, 1.44550630338] [0.038, 0.282, 0.674, 0.562, 0.202, 0.611] 277 cI2-W-229 cI2 229 [‘a’] [‘a’] [] [3.155] [] 278 tI6-MoSi2-139 tI6 139 [‘a’, ‘e’] [‘a’, ‘c/a’] [‘z2’] [3.2064, 2.44754241517] [0.3353] 279 tP16-Cl-138 tP16 138 [‘j’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’] [8.56, 0.714953271028] [0.375, -0.083, 0.857] 280 tP6-ClFPb-129 tP6 129 [‘c’, ‘a’, ‘c’] [‘a’, ‘c/a’] [‘z2’, ‘z3’] [4.11, 1.76301703163] [0.6497, 0.2058] 281 cF8-C-227 cF8 227 [‘a’] [‘a’] [] [3.55] [] 282 hP3-CdI2-164 hP3 164 [‘a’, ‘d’] [‘a’, ‘c/a’] [‘z2’] [4.24, 1.61320754717] [0.252] 283 aP16-AsKSe2-1 aP16 1 [‘aaaa’, ‘aaaa’, ‘aaaaaaaa’] [‘a’, ‘b/a’, ‘c/a’, ‘alpha’, ‘beta’, ‘gamma’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’] [6.554, 1.00061031431, 1.92662496186, 100.43475, 100.46074, 107.53] [0.3267, 0.582, 0.177, 0.565, -0.0132, 0.4424, 0.5217, 0.3883, 0.6767, -0.0744, 0.6254, -0.0574, 0.0338, 0.0476, 0.2599, 0.0831, 0.6072, 0.4974, -0.0131, 0.0949, 0.7583, 0.5449, 0.1443, -0.0022, -0.0211, 0.5213, 0.2073, 0.2907, 0.5956, -0.0183, -0.0616, 0.0602, 0.4998, 0.5068, -0.0175, 0.2448, 0.4596, 0.0397, 0.708, 0.5326, 0.352, 0.4818, 0.0, 0.0, 0.0, -0.078, 0.569, 0.7448] 284 hP8-Ni3Sn-194 hP8 194 [‘h’, ‘c’] [‘a’, ‘c/a’] [‘x2’] [5.295, 0.802077431539] [0.8392] 285 cF16-AlCu2Mn-225 cF16 225 [‘a’, ‘c’, ‘b’] [‘a’] [] [5.95] [] 286 hP4-BN-194 hP4 194 [‘c’, ‘d’] [‘a’, ‘c/a’] [] [2.50399, 2.66023426611] [] 287 tI2-In-139 tI2 139 [‘a’] [‘a’, ‘c/a’] [] [3.25283, 1.52061313499] [] 288 mP18-As2Ba-7 mP18 7 [‘aaaaaa’, ‘aaa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’] [6.5499839723, 1.91328244277, 1.22717557252, 127.75] [0.6753, 0.4828, 0.3393, 0.4711, 0.6498, 0.3067, 0.4174, 0.3433, 0.0893, 0.2883, 0.1551, 0.3432, 0.1472, 0.1112, 0.5582, 0.0, 0.0746, 0.0, 0.5693, 0.07852, 0.0933, 0.1184, 0.41567, 0.2938, 0.8473, 0.27155, 0.6656] 289 oC8-ClH-36 oC8 36 [‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’] [5.825, 0.945115879828, 0.922403433476] [0.25, 0.0, 0.081, 0.83] 290 hP16-Mn5Si3-193 hP16 193 [‘dg’, ‘g’] [‘a’, ‘c/a’] [‘x2’, ‘x3’] [6.9104160691, 0.696671490596] [0.2358, 0.5992] 291 cP33-Al2Ca3O6-221 cP33 221 [‘cd’, ‘ag’, ‘fh’] [‘a’] [‘x4’, ‘x5’, ‘x6’] [7.624] [0.3, 0.2, 0.2] 292 cP34-P12PrRu4-195 cP34 195 [‘jj’, ‘ab’, ‘ee’] [‘a’] [‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [8.0357772599] [0.2493, 0.7507, 0.14225, 0.5, 0.35579, 0.0002, 0.14286, 0.35831] 293 cF112-NaZn-226 cF112 226 [‘a’, ‘bi’] [‘a’] [‘y3’, ‘z3’] [12.2836] [0.1806, 0.1192] 294 cI28-P4Th3-220 cI28 220 [‘c’, ‘a’] [‘a’] [‘x2’] [8.6] [0.08333] 295 hR5-Ag3IS-146 hR5 146 [‘b’, ‘a’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [6.8858547087, 1.22475238897] [0.47, 0.0, 0.49, -0.002, -0.14399] 296 hP72-AlO4P-192 hP72 192 [‘m’, ‘jkkl’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘z5’] [13.7705812079, 0.608458538779] [0.6373, 0.7895, 0.4221, 0.6688, 0.5445, 0.1221, 0.4551, 0.686] 297 mP16-O3W-7 mP16 7 [‘aaaaaa’, ‘aa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [5.2778002048, 0.97690325515, 1.45210125431, 91.762] [0.5044, 0.292, 0.01, 0.5764, 0.215, 0.586, 0.0, 0.209, 0.0, 0.0864, 0.29, 0.58, 0.2874, 0.0717, 0.287, 0.7924, 0.4201, 0.301, 0.2874, 0.014, 0.0012, 0.7994, 0.528, 0.078] 298 oP28-La2NiO4-50 oP28 50 [‘ij’, ‘ac’, ‘ijm’] [‘a’, ‘b/a’, ‘c/a’] [‘y3’, ‘y4’, ‘y5’, ‘y6’, ‘x7’, ‘y7’, ‘z7’] [5.5348069961, 2.26684733515, 0.987895212291] [0.8726, 0.445, 0.3867, -0.076, 0.5, 0.743, 0.226] 299 hP30-Al2S3-170 hP30 170 [‘aa’, ‘aaa’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.4300116544, 2.78071539658] [0.013, 0.3579, 0.87264, 0.3339, 0.3226, 0.70114, 0.3347, 0.0, -0.004, 0.0119, 0.3343, 0.0, 0.338, 0.0064, 0.66177] 300 cF56-Co3O4-227 cF56 227 [‘ad’, ‘e’] [‘a’] [‘x3’] [8.0835] [0.2642] 301 hP20-Bi2O3-159 hP20 159 [‘bc’, ‘cc’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [7.7488577892, 0.813266227893] [0.0, 0.337, 0.154, 0.021, 0.451, 0.061, 0.287, 0.149, 0.282, 0.083] 302 tP64-B2H)6MgOO(-77 tP64 77 [‘dd’, ‘dddddd’, ‘d’, ‘abdddddd’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’] [7.6159522234, 1.07480314961] [0.0, 0.035, 0.1167, 0.1203, 0.418, 0.392, 0.3817, 0.132, 0.362, 0.099, 0.309, 0.136, 0.393, 0.161, 0.192, 0.355, 0.442, 0.312, 0.133, 0.03, 0.028, 0.14, 0.14, 0.47, 0.35, 0.32, 0.2491, 0.7483, 0.273, 0.2602, 0.0188, 0.013, 0.2316, 0.4834, 0.184, 0.1644, 0.2577, 0.529, 0.3406, 0.2365, 0.012, 0.0182, 0.2119, 0.275, 0.4808, 0.3008, 0.268] 303 tP18-B4CeCo4-137 tP18 137 [‘g’, ‘b’, ‘g’] [‘a’, ‘c/a’] [‘y2’, ‘z2’, ‘y3’, ‘z3’] [5.0593101041, 1.39612571654] [0.08, 0.1, 0.503, 0.384] 304 tI96-NbO2-88 tI96 88 [‘ff’, ‘ffff’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [13.66, 0.436603221083] [0.1155, 0.1249, 0.4746, 0.1356, 0.125, 0.0267, -0.0134, 0.1262, -0.0046, -0.0251, 0.1252, 0.5, 0.2739, 0.1245, -0.0002, 0.2631, 0.1241, 0.5043] 305 tI32-Ni3P-82 tI32 82 [‘ggg’, ‘g’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [8.954, 0.495711413893] [0.0775, 0.1117, 0.2391, 0.3649, 0.0321, 0.9765, 0.1689, 0.22, 0.7524, 0.2862, 0.0487, 0.4807] 306 oF52-O10W3-42 oF52 42 [‘aabce’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘z5’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [7.4494846573, 1.70036689767, 1.04688136975] [0.76, 0.27, 0.0, 0.31, 0.06, 0.79, 0.6, 0.17, 0.11, 0.07] 307 oP24-BaO4S-62 oP24 62 [‘c’, ‘ccd’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [8.884, 0.614362899595, 0.805155335434] [0.8154, 0.3419, 0.5878, 0.6062, 0.3192, 0.5515, 0.437, 0.6914, 0.4186, 0.4702, 0.819] 308 tP26-Ba2O8Si2Ti-100 tP26 100 [‘c’, ‘abcd’, ‘c’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [8.527, 0.611047261639] [0.7904, 0.4646, 0.3707, 0.32701, 0.0, 0.1259, 0.7949, 0.1282, 0.4871, 0.2924, 0.5772, 0.3571] 309 cF60-CCu2Fe[N]6-196 cF60 196 [‘h’, ‘bc’, ‘a’] [‘a’] [‘x4’, ‘y4’, ‘z4’] [9.9799933334] [0.0, 0.0625, 0.25] 310 tP10-Ge3Ti2-83 tP10 83 [‘adk’, ‘j’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’] [6.2840064744, 0.638128580522] [0.375, 0.191, 0.109, 0.314] 311 hR6-ISSm-166 hR6 166 [‘c’, ‘c’, ‘c’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’] [3.8548, 7.95397945419] [0.1159, 0.3017, 0.3815] 312 hP13-Ag5O6Pb2-157 hP13 157 [‘aac’, ‘cc’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘z6’] [5.939, 1.08233709379] [0.264, 0.736, 0.022, 0.5, 0.522, 0.603, 0.215, 0.397, 0.829] 313 oP28-Mg2O4Si-62 oP28 62 [‘ac’, ‘ccd’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [10.193, 0.586382811734, 0.466202295693] [0.2774, -0.0085, 0.0913, 0.7657, 0.4474, 0.2215, 0.094, 0.4262, 0.1628, 0.0331, 0.2777] 314 tI16-S-142 tI16 142 [‘f’] [‘a’, ‘c/a’] [‘x1’] [8.5939, 0.420984651904] [0.1405] 315 hP8-Cl3Ru-158 hP8 158 [‘d’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’] [6.12, 0.924509803922] [0.0, 0.318, 0.027, 0.237] 316 mP8-C-10 mP8 10 [‘mmnn’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [4.7302, 0.527461840937, 0.86332501797, 106.1] [0.1175, 0.6746, 0.5344, 0.3333, 0.1131, 0.8977, 0.4209, 0.1319] 317 tP20-As2BaGe2-105 tP20 105 [‘f’, ‘ac’, ‘ee’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [7.7858653925, 1.11276650398] [0.0, 0.0241, 0.3351, 0.3664, 0.1632, 0.6068, 0.3453, 0.229, 0.2558] 318 hP20-Fe3Th7-186 hP20 186 [‘c’, ‘bcc’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [9.85, 0.624365482234] [0.06, 0.815, 0.31, 0.126, 0.25, 0.544, 0.31] 319 cI48-Ag3AuTe2-214 cI48 214 [‘f’, ‘a’, ‘e’] [‘a’] [‘x2’, ‘x3’] [10.38] [0.266, 0.365] 320 mP8-AgAuTe2-10 mP8 10 [‘ac’, ‘eh’, ‘mn’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x5’, ‘z5’, ‘x6’, ‘z6’] [5.1177434753, 0.86107854631, 1.45123094959, 90.021] [0.6089, 0.24179, 0.1277, 0.24913] 321 oP120-C7H8-60 oP120 60 [‘ddddddd’, ‘dddddddd’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’] [13.85, 0.824548736462, 0.53357400722] [0.382, 0.3932, 0.5783, 0.2764, 0.38, 0.5411, 0.2264, 0.4631, 0.4411, 0.1289, 0.4507, 0.4069, 0.0794, 0.3554, 0.4717, 0.1276, 0.2723, 0.571, 0.2251, 0.2844, 0.6054, 0.2616, 0.5329, 0.393, 0.094, 0.5116, 0.3344, 0.0088, 0.3466, 0.4468, 0.0917, 0.2026, 0.6185, 0.2593, 0.2232, 0.6779, 0.3972, 0.4784, 0.595, 0.4192, 0.3624, 0.4724, 0.4002, 0.3492, 0.6895] 322 cP12-Si2Sr-212 cP12 212 [‘c’, ‘a’] [‘a’] [‘x2’] [6.54] [0.428] 323 tP184-C17FeO4Pt-89 tP184 89 [‘ppppppppppppppppp’, ‘p’, ‘pppp’, ‘io’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’] [16.2503, 0.81957871547] [0.86772, 0.10962, 0.1709, 0.485, 0.7893, 0.2334, 0.4627, 0.7103, 0.2146, 0.4383, 0.6125, 0.2885, 0.416, 0.5631, 0.354, 0.4242, 0.6323, 0.3206, 0.4579, 0.7209, 0.234, 0.226, 0.661, 0.3111, 0.2275, 0.696, 0.3148, 0.2616, 0.794, 0.236, 0.287, 0.818, 0.179, 0.265, 0.733, -0.0696, 0.3435, -0.084, -0.078, 0.2512, -0.097, -0.004, 0.378, 0.549, -0.01, 0.309, 0.593, -0.003, 0.238, 0.558, -0.006, 0.165, 0.6, 0.2676, 0.3463, 0.6943, 0.1965, 0.4869, 0.8803, 0.096, 0.4889, 0.7614, 0.1143, 0.375, 0.0177, -0.0146, 0.3768, 0.8623] 324 oP12-FeS2-29 oP12 29 [‘a’, ‘aa’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.4179557747, 1.0, 1.0] [0.5049, 0.2419, 0.0, 0.615, 0.135, 0.3834, 0.615, 0.635, 0.1134] 325 mC16-ClH3-15 mC16 15 [‘e’, ‘cf’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’, ‘x3’, ‘y3’, ‘z3’] [3.282, 2.64137720902, 0.970749542962, 91.9] [0.86, 0.577, 0.068, 0.169] 326 tI4-GeP-107 tI4 107 [‘a’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [3.5440505103, 1.57477426639] [0.0, 0.427] 327 oP16-Ge3Rh5-55 oP16 55 [‘ch’, ‘agh’] [‘a’, ‘b/a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’] [5.4199981729, 1.90405904061, 0.730627306278] [0.348, 0.22, 0.112, 0.152, 0.17, 0.393] 328 oP12-H2S-26 oP12 26 [‘abc’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [4.6806, 0.627034995513, 1.05710806307] [0.455, 0.858, 0.179, 0.623, 0.048, 0.545, 0.375, 0.355, 0.751, 0.119, 0.213] 329 hR10-NiO3Pr-167 hR10 167 [‘b’, ‘e’, ‘a’] [‘a’, ‘c/a’] [‘x3’] [5.4577, 2.40134122433] [0.6946] 330 oI12-Hg2K-74 oI12 74 [‘h’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘y2’, ‘z2’] [5.158858099, 1.56976744188, 1.70096899227] [-0.047, 0.56, 0.663] 331 tP24-O2Se-135 tP24 135 [‘gh’, ‘h’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘x3’, ‘y3’] [8.3218, 0.607332548247] [0.36248, -0.05789, 0.17358, 0.13396, 0.20929] 332 tP20-B4Th-127 tP20 127 [‘ehj’, ‘g’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘x4’, ‘y4’] [7.256, 0.56684123484] [0.2, 0.31, 0.1, 0.2, 0.04] 333 oI32-H3S-23 oI32 23 [‘ijkk’, ‘k’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [5.82463, 1.24369101557, 1.32254065924] [0.04851, 0.45153, 0.75475, 0.49255, 0.20405, 0.4421, 0.23223, 0.28616, 0.76005, 0.8216, 0.36488] 334 hP3-AuCN-183 hP3 183 [‘a’, ‘a’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [3.3908401495, 1.49568037743] [0.608, 0.0, 0.226] 335 cF116-Mn23Th6-225 cF116 225 [‘bdff’, ‘e’] [‘a’] [‘x3’, ‘x4’, ‘x5’] [12.523] [0.203, 0.178, 0.378] 336 cI40-Ge7Ir3-229 cI40 229 [‘df’, ‘e’] [‘a’] [‘x2’, ‘x3’] [8.735] [0.342, 0.156] 337 hP39-H2O6][O]4S2Sr[-172 hP39 172 [‘ccccc’, ‘c’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [6.3199906634, 3.05221518986] [0.0, -0.004, 0.253, 0.76367, 0.015, 0.248, 0.88966, 0.681, 0.192, 0.83267, 0.448, 0.188, 0.70467, 0.449, 0.25, -0.048, 0.373, 0.065, 0.49533] 338 oP6-FeSb2-34 oP6 34 [‘a’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’] [5.8327827022, 1.12083390481, 0.548158688784] [0.5, 0.6881, 0.8565, 0.0097] 339 tI32-Si3Sr5-108 tI32 108 [‘ac’, ‘acc’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [8.0549870847, 1.94761018001] [0.007, 0.75, 0.109, 0.257, 0.676, 0.114, 0.676, 0.4] 340 cP64-CCs2Fe[N]6Zn-208 cP64 208 [‘m’, ‘ad’, ‘b’, ‘m’, ‘c’] [‘a’] [‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [10.3701312618] [0.057, 0.25, 0.23, 0.235, 0.25, 0.458] 341 tP28-Bi2CuO4-130 tP28 130 [‘f’, ‘c’, ‘g’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [8.5103337343, 0.683196239716] [0.58, 0.5815, 0.045, 0.136, 0.597] 342 oP14-O5Ta2-49 oP14 49 [‘dehq’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘x6’, ‘y6’] [3.6705354001, 1.69539132804, 2.12544314151] [0.002, 0.681] 343 tP20-Al2Gd3-102 tP20 102 [‘cc’, ‘bcc’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [8.3289849893, 0.909833113223] [0.5, 0.604, 0.439, 0.623, 0.031, 0.795, 0.725, 0.848, 0.251] 344 oI20-AlU-74 oI20 74 [‘beh’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’, ‘z3’, ‘y4’, ‘z4’] [4.39, 1.42369020501, 3.12528473804] [-0.111, 0.111, -0.033, 0.314] 345 hP72-Al[O4]P-168 hP72 168 [‘dd’, ‘dddddddd’, ‘dd’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’] [13.759939558, 0.609738372094] [0.4498, 0.113, 0.6253, 0.1278, 0.466, 0.1246, 0.4154, 0.2053, 0.0456, 0.2066, 0.4189, 0.5576, 0.4218, 0.0894, 0.8248, 0.1514, 0.4907, 0.3249, 0.3746, 0.0106, 0.0948, 0.0083, 0.3667, 0.4879, 0.5693, 0.1616, 0.0357, 0.1505, 0.5625, 0.5943, 0.4451, 0.1173, 0.0, 0.1291, 0.4589, 0.4993] 346 oP16-Al3Ni-62 oP16 62 [‘cd’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [6.5982, 1.11416750023, 0.727789397108] [0.011, 0.415, 0.369, 0.555, 0.174, 0.053, 0.856] 347 oP20-BrCuSe3-30 oP20 30 [‘aa’, ‘c’, ‘ccc’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [4.480982758, 1.71211783083, 3.19772372237] [0.8543, 0.5, 0.3011, 0.721, 0.4096, 0.3607, 0.7305, 0.1733, 0.5847, 0.8629, 0.0496, 0.6302, 0.8523, 0.2991] 348 mP13-Mo8P5-6 mP13 6 [‘abbbbbbb’, ‘aaabb’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘z6’, ‘x7’, ‘z7’, ‘x8’, ‘z8’, ‘x9’, ‘z9’, ‘x10’, ‘z10’, ‘x11’, ‘z11’, ‘x12’, ‘z12’, ‘x13’, ‘z13’] [6.5369054321, 0.490874879533, 1.43786810261, 109.592] [0.5119, 0.7172, 0.4546, 0.4285, 0.044, 0.5911, 0.37, 0.0053, 0.3887, 0.2195, 0.6277, 0.0001, 0.1818, 0.4663, 0.7456, 0.5256, 0.1826, 0.7901, 0.7824, 0.2724, 0.0, 0.0, 0.8188, 0.8026, 0.0123, 0.2051] 349 cF36-Cl6K2Pt-225 cF36 225 [‘e’, ‘c’, ‘a’] [‘a’] [‘x3’] [9.725] [0.24] 350 tP44-F14Fe3Na5-94 tP44 94 [‘cggg’, ‘ad’, ‘bg’] [‘a’, ‘c/a’] [‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [7.3451315192, 1.41592920353] [0.8225, -0.0016, 0.7086, -0.0024, 0.6281, -0.0287, 0.6575, 0.6242, 0.54, 0.75, 0.5448, 0.7312, 0.7348, 0.7403] 351 hR7-Al4C3-166 hR7 166 [‘cc’, ‘ac’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘x4’] [3.335, 7.48635682159] [0.29422, 0.12967, 0.2168] 352 mC16-ClH3-9 mC16 9 [‘a’, ‘aaa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [3.5367, 2.67777872028, 0.986823875364, 93.018] [0.50691, 0.35551, 0.49997, 0.28659, 0.26502, 0.27913, 0.57076, 0.06256, 0.41996, 0.42173, 0.07037, 0.56036] 353 hP14-N4Si3-173 hP14 173 [‘bc’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [7.603038022, 0.382612126795] [0.0, 0.3284, 0.0313, 0.05, 0.2314, 0.4063, 0.013] 354 tP10-As4CaFe4Rb-123 tP10 123 [‘gh’, ‘a’, ‘i’, ‘d’] [‘a’, ‘c/a’] [‘z3’, ‘z4’, ‘z5’] [3.8757, 3.38106664603] [0.3336, 0.1193, 0.2246] 355 mP4-FeNi-6 mP4 6 [‘bb’, ‘aa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [3.580975428, 1.00027925162, 1.00167550965, 90.04] [0.0, 0.0, 0.518, 0.507, 0.026, 0.501, 0.529, 0.027] 356 tP12-F2Mn-111 tP12 111 [‘nn’, ‘adf’] [‘a’, ‘c/a’] [‘x4’, ‘z4’, ‘x5’, ‘z5’] [5.1219931862, 1.02616165562] [0.205, 0.28, 0.301, 0.622] 357 oP12-Ag2Se-17 oP12 17 [‘abe’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [7.0499703347, 1.11347517732, 0.614184397158] [0.893, 0.878, 0.379, 0.225, 0.522, 0.202, 0.275, 0.022] 358 hP4-CuI-156 hP4 156 [‘ab’, ‘ab’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’] [4.2794836776, 1.67515774714] [0.636, 0.0, 0.894, 0.5] 359 tP40-Cs3P7-76 tP40 76 [‘aaa’, ‘aaaaaaa’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [9.046, 1.84766747734] [0.7435, 0.3852, 0.0, 0.4169, 0.733, 0.8359, 0.026, 0.8404, -0.0086, 0.79, 0.6, 0.8105, 0.443, 0.095, -0.053, 0.106, 0.473, 0.8928, 0.357, 0.024, 0.061, 0.629, 0.794, 0.017, -0.002, 0.341, 0.7049, 0.011, 0.29, 0.84] 360 tP22-HgI6Tl4-104 tP22 104 [‘a’, ‘aac’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [9.3940153509, 0.981690440703] [0.786, 0.5, 0.0649, 0.8297, 0.6458, 0.286, 0.6491, 0.8588, 0.036] 361 hP30-Al2S3-169 hP30 169 [‘aa’, ‘aaa’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.4300116544, 2.78071539658] [0.013, 0.3579, 0.12736, 0.3339, 0.3226, 0.29886, 0.3347, 0.0, 0.004, 0.0119, 0.3343, 0.0, 0.338, 0.0064, 0.33823] 362 tP10-NbTe4-103 tP10 103 [‘a’, ‘d’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’] [6.5509768136, 1.04518394138] [0.0, 0.144, 0.3276, 0.242] 363 hP28-BaO9Si4-188 hP28 188 [‘e’, ‘kl’, ‘ak’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘z5’] [6.4953629976, 1.43896355826] [0.07103, 0.48306, 0.12023, 0.75436, 0.22923, 0.00127, 0.6032] 364 cP52-Al4Cu9-215 cP52 215 [‘ei’, ‘eeefgi’] [‘a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘x6’, ‘x7’, ‘z7’, ‘x8’, ‘z8’] [8.7068] [0.1157, 0.8296, 0.3253, 0.6066, 0.3534, 0.8549, 0.8113, 0.5332, 0.3153, 0.0322] 365 hP12-MoS2-143 hP12 143 [‘cd’, ‘abdd’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [6.5003859369, 0.944615384626] [0.0, 0.5, 0.25, 0.0548, 0.2679, 0.25, 0.33333, 0.16667, 0.5, 0.0, 0.5, 0.0] 366 cI76-Cu15Si4-220 cI76 220 [‘ae’, ‘c’] [‘a’] [‘x2’, ‘x3’, ‘y3’, ‘z3’] [9.718] [-0.042, 0.12, 0.16, -0.04] 367 tP64-H]3NaOZn[-106 tP64 106 [‘ccc’, ‘c’, ‘ccc’, ‘c’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [10.8312004139, 0.492105992062] [0.836, 0.614, 0.2, 0.531, 0.845, 0.11, 0.858, 0.825, 0.08, 0.5929, 0.62036, 0.0343, 0.8146, 0.6194, 0.0688, 0.5681, 0.8298, 0.1322, 0.8669, -0.0994, 0.0636, 0.69285, -0.05677, 0.0] 368 hP21-Fe12P7Zr2-174 hP21 174 [‘jjkk’, ‘ajk’, ‘cf’] [‘a’, ‘c/a’] [‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘x7’, ‘y7’, ‘x8’, ‘y8’, ‘x9’, ‘y9’] [9.0004021308, 0.399102242177] [0.4309, 0.3719, 0.1189, 0.2772, 0.4163, 0.1204, 0.0495, 0.4359, 0.2232, 0.124, 0.2889, 0.4096] 369 tP10-Pb4Pt-125 tP10 125 [‘m’, ‘a’] [‘a’, ‘c/a’] [‘x2’, ‘z2’] [6.6398746049, 0.899096385539] [0.425, 0.255] 370 cP64-Pd17Se15-207 cP64 207 [‘acfk’, ‘eij’] [‘a’] [‘x3’, ‘x4’, ‘y5’, ‘y6’, ‘x7’, ‘y7’, ‘z7’] [10.6058825779] [0.2422, 0.2622, 0.3319, 0.2701, 0.142, 0.1539, 0.3498] 371 hP4-NRe3-187 hP4 187 [‘e’, ‘fh’] [‘a’, ‘c/a’] [‘z3’] [2.8065, 2.53411722786] [0.198] 372 oI12-NbPS-71 oI12 71 [‘h’, ‘j’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘z3’] [3.438, 3.4554973822, 1.37434554974] [0.212, 0.1232, 0.235] 373 tP76-BaCr2O12Ru4-75 tP76 75 [‘aabb’, ‘dd’, ‘dddddddddddd’, ‘dddd’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’] [9.8880614494, 0.922431229769] [0.3333, 0.0, 0.5003, 0.1666, 0.167, 0.348, 0.1666, 0.333, 0.152, 0.0, 0.208, 0.152, 0.8333, 0.458, 0.152, 0.8333, 0.292, 0.348, 0.6666, 0.042, 0.348, 0.6666, 0.208, 0.152, 0.5, 0.458, 0.152, 0.5, 0.292, 0.348, 0.3333, 0.042, 0.348, 0.3333, 0.208, 0.152, 0.1666, 0.458, 0.152, 0.1666, 0.292, 0.348, 0.0, 0.042, 0.348, 0.0, 0.167, 0.348, 0.8333, 0.333, 0.152, 0.6666, 0.167, 0.348, 0.5, 0.333, 0.152, 0.3333] 374 tP28-Al2BiS4-126 tP28 126 [‘cd’, ‘e’, ‘k’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’] [7.4920241479, 1.58609183128] [0.11808, 0.0865, 0.5924, 0.1254] 375 mP22-Ga9Rh2-7 mP22 7 [‘aaaaaaaaa’, ‘aa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’] [6.4165085102, 0.999298672153, 1.36910105356, 93.39] [0.4944, 0.2369, 0.0135, 0.2965, 0.2623, 0.5568, 0.4955, 0.4453, 0.2912, 0.2817, 0.0557, 0.2805, 0.8067, 0.5491, 0.0506, 0.0, 0.0309, 0.0, 0.6774, 0.1539, 0.7442, 0.096, 0.6343, 0.3258, 0.8638, 0.2389, 0.2526, 0.6359, 0.1217, 0.4513, 0.156, 0.3761, 0.11377] 376 hP21-B8Nb7Ru6-175 hP21 175 [‘ck’, ‘aj’, ‘k’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’] [9.5057625379, 0.329093950194] [0.36335, 0.08627, 0.0661, 0.221, 0.15405, 0.51373] 377 oP12-SeO2-26 oP12 26 [‘abc’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [5.0725824349, 0.881353258932, 1.48474034935] [0.12, 0.0, 0.2484, 0.461, 0.246, 0.289, 0.3781, 0.0862, 0.253, 0.652, 0.12] 378 oP20-BiGaO3-54 oP20 54 [‘e’, ‘d’, ‘cf’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.3467489374, 0.956627452436, 1.81710213776] [0.8667, 0.6417, 0.8902, 0.4055, 0.2686, 0.5503] 379 hP48-CCa3[F3[H2NaO3]2O]-145 hP48 145 [‘aa’, ‘aaa’, ‘aaa’, ‘a’, ‘aaaaaaa’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’] [6.7260126433, 2.23669342849] [0.567, 0.317, 0.168, 0.432, 0.752, 0.169, 0.6161, -0.0009, 0.0, -0.0011, 0.6284, 0.0045, 0.3706, 0.371, -0.0043, -0.003, 0.266, 0.01, 0.271, 0.002, -0.005, 0.73, 0.734, -0.02, 0.001, 0.297, 0.165, 0.664, 0.348, 0.09, 0.668, 0.333, 0.238, 0.353, 0.273, 0.167, 0.321, 0.654, -0.092, 0.336, 0.666, 0.761, 0.646, -0.079, 0.165, 0.203, 0.202, 0.831] 380 cP20-ClNaO3-198 cP20 198 [‘a’, ‘a’, ‘b’] [‘a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [6.57] [0.417, 0.064, 0.303, 0.592, 0.5] 381 oP24-As2Ge-55 oP24 55 [‘gghh’, ‘gh’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’] [10.1600191136, 1.45275590551, 0.366929133855] [0.0628, 0.4022, 0.1014, 0.1118, 0.2024, 0.2667, 0.226, 0.0384, 0.3532, 0.2953, 0.4192, 0.1378] 382 oP16-ClH3-19 oP16 19 [‘a’, ‘aaa’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.668, 0.758997882851, 0.528757939308] [0.584, 0.123, 0.027, 0.31, 0.159, 0.417, 0.257, 0.073, 0.603, 0.983, 0.124, 0.227] 383 mP12-H2S-13 mP12 13 [‘gg’, ‘ef’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.6255, 0.61198115723, 1.23780997245, 127.44] [0.1808, -0.004, 0.155, 0.346, 0.225, 0.345, 0.273, 0.573] 384 tP40-Ce3N11Si6-100 tP40 100 [‘ac’, ‘bcdd’, ‘cd’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [10.1311200179, 0.47843253381] [0.0, 0.0672, 0.18111, 0.0154, 0.6536, 0.6912, 0.6174, 0.0432, 0.5814, 0.678, 0.6402, 0.7288, 0.574, 0.1742, 0.7098, 0.5782, 0.5334] 385 oC20-MgO3Si-63 oC20 63 [‘a’, ‘cf’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y2’, ‘y3’, ‘y4’, ‘z4’] [2.456, 3.27442996743, 2.48086319218] [0.077, 0.747, 0.631, -0.064] 386 oP108-Al6Ca4O16S-27 oP108 27 [‘abcdeeee’, ‘eeee’, ‘eeeeeeeeeeeeeeee’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’, ‘x25’, ‘y25’, ‘z25’, ‘x26’, ‘y26’, ‘z26’, ‘x27’, ‘y27’, ‘z27’, ‘x28’, ‘y28’, ‘z28’, ‘x29’, ‘y29’, ‘z29’] [13.0409854622, 0.999877309088, 0.703110981603] [0.0, 0.005, 0.03, 0.05, 0.373, 0.379, 0.296, 0.122, 0.125, 0.249, 0.369, 0.129, 0.28, 0.122, 0.376, 0.26, 0.058, 0.751, 0.449, 0.237, 0.574, 0.086, 0.257, 0.012, 0.554, 0.483, 0.247, 0.028, 0.729, 0.183, 0.412, 0.162, 0.684, 0.26, 0.23, 0.164, 0.679, 0.651, 0.299, 0.6217, 0.4, 0.254, 0.238, 0.433, 0.091, 0.44, 0.445, 0.395, 0.455, 0.245, 0.09, 0.304, 0.404, 0.057, 0.126, 0.093, 0.054, 0.102, 0.243, 0.402, 0.336, 0.099, 0.466, 0.124, 0.392, 0.467, 0.154, 0.103, 0.253, 0.191, 0.047, 0.385, 0.425, 0.052, 0.111, 0.41, 0.74634, 0.2513, 0.28218] 387 tP16-AgF6U-132 tP16 132 [‘d’, ‘io’, ‘a’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘z4’] [5.4229923801, 1.46597824081] [0.3, 0.2, 0.333] 388 hP5-La2O3-164 hP5 164 [‘d’, ‘ad’] [‘a’, ‘c/a’] [‘z2’, ‘z3’] [3.9381, 1.55813717275] [0.2467, 0.647] 389 hP9-S-154 hP9 154 [‘bc’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’] [6.9082, 0.616557134999] [0.876, 0.23, 0.534, 0.051] 390 tP12-CoNb4Si-124 tP12 124 [‘a’, ‘m’, ‘c’] [‘a’, ‘c/a’] [‘x3’, ‘y3’] [6.1884808485, 0.816448537725] [0.162, 0.662] 391 hP9-O2Si-181 hP9 181 [‘j’, ‘c’] [‘a’, ‘c/a’] [‘x2’] [4.9977, 1.09252256038] [0.2072] 392 tP40-P2Zn3-137 tP40 137 [‘cdf’, ‘ggg’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’] [8.097, 1.41410398913] [0.0, 0.011, 0.511, 0.533, 0.147, 0.467, 0.864, 0.5, 0.603] 393 hP24-OTi3-149 hP24 149 [‘acgi’, ‘lll’] [‘a’, ‘c/a’] [‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [5.1418156677, 2.78268310709] [0.33333, 0.33333, 0.0, 0.33333, 0.421, 0.33333, 0.33333, 0.246, 0.0, 0.33333, 0.088] 394 hP39-H2O6][O]4S2Sr[-171 hP39 171 [‘ccccc’, ‘c’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [6.3199906634, 3.05221518986] [0.0, -0.004, 0.253, 0.23633, 0.015, 0.248, 0.11034, 0.681, 0.192, 0.16733, 0.448, 0.188, 0.29533, 0.449, 0.25, 0.048, 0.373, 0.065, 0.50467] 395 tP48-H2S-77 tP48 77 [‘dddddddd’, ‘dddd’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’] [13.47, 0.304380103935] [0.193, 0.14, 0.163, 0.091, 0.059, 0.837, 0.693, 0.14, 0.163, 0.591, 0.059, 0.837, 0.193, 0.64, 0.163, 0.193, 0.64, 0.837, 0.693, 0.64, 0.837, 0.591, 0.559, 0.163, 0.11, 0.14, 0.0, 0.61, 0.14, 0.0, 0.11, 0.64, 0.0, 0.61, 0.64, 0.0] 396 cI96-AlLiN-206 cI96 206 [‘c’, ‘e’, ‘ad’] [‘a’] [‘x2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [9.46] [0.115, 0.205, 0.16, 0.382, 0.11] 397 oC20-PdSn4-68 oC20 68 [‘a’, ‘i’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’, ‘z2’] [6.44222, 1.77662048176, 0.991771470083] [0.3313, 0.1233, 0.0801] 398 mP16-ClH3-10 mP16 10 [‘mn’, ‘mmmnnn’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘z6’, ‘x7’, ‘z7’, ‘x8’, ‘z8’] [3.678, 0.71098423056, 1.23817292007, 91.0] [0.263, 0.339, 0.08, 0.059, 0.795, 0.341, 0.438, -0.069, 0.763, 0.161, 0.705, 0.841, 0.58, 0.441, 0.062, 0.431] 399 cP39-Mg2Zn11-200 cP39 200 [‘f’, ‘aghij’] [‘a’] [‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘y6’, ‘z6’] [8.5520223662] [0.18, 0.34, 0.265, 0.278, 0.157, 0.257] 400 tP18-Cu2Rb2Se4Ti-132 tP18 132 [‘e’, ‘i’, ‘o’, ‘d’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘z4’] [5.6046, 2.34700067801] [0.2369, 0.26316, 0.34803] 401 cF208-CClCo(Na3O3)2-203 cF208 203 [‘e’, ‘c’, ‘d’, ‘f’, ‘g’] [‘a’] [‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’] [13.9898] [0.2826, -0.099, 0.2257, 0.2665, 0.3531] 402 oF8-BN-42 oF8 42 [‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’] [2.5000573158, 1.33999999997, 1.73599999999] [0.0, 0.333] 403 oI20-Ga2MnSb2-45 oI20 45 [‘c’, ‘b’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.9678340183, 1.97721179624, 0.981568364609] [0.25, 0.2729, 0.629, 0.493, 0.2296, 0.8629, 0.474] 404 cF416-Cl5[CrCuH3]6N-228 cF416 228 [‘eg’, ‘c’, ‘b’, ‘h’] [‘a’] [‘x3’, ‘y4’, ‘x5’, ‘y5’, ‘z5’] [22.2649775014] [0.19, 0.425, 0.05, 0.18, 0.28] 405 oC24-CaO4S-63 oC24 63 [‘c’, ‘fg’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘y3’, ‘z3’, ‘x4’, ‘y4’] [6.995, 0.892780557541, 0.999714081487] [0.6524, 0.15556, 0.7025, -0.0819, 0.1699, 0.0162] 406 hP9-HIINW2-164 hP9 164 [‘bd’, ‘cdd’] [‘a’, ‘c/a’] [‘z2’, ‘z3’, ‘z4’, ‘z5’] [2.89, 7.90657439446] [0.0607, 0.154, 0.27263, 0.39403] 407 hP15-Ge4Ir-144 hP15 144 [‘aaaa’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.2151204722, 1.25245374096] [0.4904, 0.2194, 0.2268, 0.2226, 0.4873, 0.1142, 0.0775, 0.0012, 0.0, 0.6097, 0.0014, 0.0018, 0.3178, 0.0008, 0.5062] 408 tI12-LaPtSi-109 tI12 109 [‘a’, ‘a’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [4.2490694941, 3.42174629325] [0.081, 0.666, 0.5] 409 tP40-H2Na4O22[O]4Si8Ti2-90 tP40 90 [‘g’, ‘d’, ‘cefgg’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘x5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [7.3739946979, 1.45226471387] [-0.0654, 0.7769, 0.83072, 0.6476, 0.7846, 0.648, 0.751, 0.001, 0.7502, 0.5354, 0.32757, 0.7289, 0.8811, 0.2635] 410 oP46-Bi5Nb3O15-30 oP46 30 [‘acc’, ‘bc’, ‘accccccc’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’] [5.4630061801, 1.00183049606, 3.84605528098] [0.5, 0.107, 0.523, 0.2442, 0.513, 0.019, 0.3675, 0.026, 0.016, 0.1074, 0.003, 0.02, 0.1949, 0.05, 0.074, 0.097, 0.687, 0.22, 0.0844, 0.254, 0.226, 0.413, 0.52, 0.105, 0.505, 0.718, 0.31, 0.305, 0.763, 0.271, 0.695, 0.752, 0.289] 411 cF104-B6H6K-202 cF104 202 [‘h’, ‘h’, ‘c’] [‘a’] [‘y2’, ‘z2’, ‘y3’, ‘z3’] [10.6100296668] [0.5827, 0.6359, 0.638, 0.72] 412 aP6-H2S-2 aP6 2 [‘aei’, ‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘alpha’, ‘beta’, ‘gamma’] [‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [2.7804, 1.00438785786, 1.53100273342, 78.28, 76.53, 70.42] [0.259, 0.415, 0.663, 0.192, 0.183, 0.255] 413 tP24-BCTh-91 tP24 91 [‘d’, ‘d’, ‘d’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [3.7620082462, 6.71079213192] [0.303, 0.202, 0.019, 0.296, 0.189, 0.08, 0.2975, 0.1983, 0.1795] 414 cF104-F6KP-209 cF104 209 [‘j’, ‘a’, ‘b’] [‘a’] [‘x3’, ‘y3’, ‘z3’] [7.7099775082] [0.043, 0.109, 0.165] 415 hP26-BaCo4O7Yb-159 hP26 159 [‘b’, ‘ac’, ‘acc’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [6.2653109789, 1.6324735851] [0.0, 0.3057, 0.0613, 0.4379, 0.3425, 0.1575, 0.2472, 0.0015, 0.5149, 0.3102, 0.3347, 0.1157, 0.0618] 416 oP20-C2Cr3-62 oP20 62 [‘cc’, ‘ccc’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [5.5329, 0.511305102207, 2.07339731425] [0.1008, 0.2055, 0.2432, -0.0464, 0.0157, 0.4015, 0.1808, 0.7737, 0.8691, -0.0688] 417 mP6-Cl2Pd-10 mP6 10 [‘mn’, ‘bg’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x3’, ‘z3’, ‘x4’, ‘z4’] [4.012, 0.819541375872, 2.93668993021, 97.03] [0.843, 0.126, 0.558, 0.644] 418 oP12-SrH2-62 oP12 62 [‘cc’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’] [3.875, 1.64232258065, 1.89496774194] [0.004, 0.758, 0.24, 0.07, 0.24, 0.39] 419 oP48-Be-61 oP48 61 [‘ccc’, ‘ccc’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [6.914, 1.08128435059, 1.38313566676] [0.1297, 0.5762, 0.40803, 0.1235, 0.6328, 0.54518, 0.0057, 0.4432, 0.36289, 0.2172, 0.6275, 0.346, 0.2068, 0.7225, 0.5756, 0.0095, 0.4051, 0.2704] 420 cP16-H3P-208 cP16 208 [‘j’, ‘b’] [‘a’] [‘x2’] [6.31] [0.184] 421 oI14-B4Ta3-71 oI14 71 [‘gh’, ‘cg’] [‘a’, ‘b/a’, ‘c/a’] [‘y2’, ‘y3’, ‘y4’] [3.29, 4.25531914894, 0.951367781155] [0.375, 0.18, 0.444] 422 tP10-NbTe4-124 tP10 124 [‘a’, ‘m’] [‘a’, ‘c/a’] [‘x2’, ‘y2’] [6.4989671731, 1.05200800123] [0.1425, 0.3361] 423 oC16-CdK2Pb-40 oC16 40 [‘a’, ‘bb’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’] [6.4580033647, 1.33199132859, 1.69634561784] [0.0, 0.3467, 0.1773, 0.8661, 0.3301, 0.7281, 0.0093] 424 oC28-Al2Se4Sr-66 oC28 66 [‘l’, ‘kl’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’] [6.2700590867, 1.72567783094, 1.73046251993] [0.833, 0.005, 0.268, 0.737, 0.42] 425 oP20-Bi3Sr2-52 oP20 52 [‘de’, ‘cd’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [15.5832022616, 0.434585119311, 0.426069989123] [0.443, 0.4294, 0.0001, 0.6539, 0.064, 0.0788] 426 tP32-MgNiSn-101 tP32 101 [‘bde’, ‘ade’, ‘d’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [9.8510697809, 0.697188102729] [0.0, 0.4692, 0.17136, 0.73945, 0.2254, 0.3402, 0.30926, 0.0086, 0.2384, 0.5244, 0.2259, 0.0352, 0.3449, 0.0281] 427 cI72-O2Si-211 cI72 211 [‘hi’, ‘i’] [‘a’] [‘y1’, ‘y2’, ‘y3’] [9.68882] [0.37338, 0.15866, 0.38235] 428 hR24-BKO2-167 hR24 167 [‘e’, ‘e’, ‘ee’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’] [12.76, 0.575235109718] [1.1389, 0.8113, 1.0343, 0.3584] 429 oC24-H2S-64 oC24 64 [‘ff’, ‘f’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’] [2.9986, 1.44314013206, 2.534682852] [0.372, 0.27, 0.6, 0.092, 0.371, 0.615] 430 oP16-C-55 oP16 55 [‘gghh’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’] [7.7886, 0.613101199189, 0.320442698303] [0.6731, -0.037, 0.8435, 0.8087, -0.0454, 0.8613, 0.5704, 0.8926] 431 oC24-Fe2KS3-63 oC24 63 [‘e’, ‘c’, ‘cg’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘x3’, ‘x4’, ‘y4’] [9.049, 1.21770361366, 0.600176815118] [0.6699, 0.1191, 0.8502, 0.2174, 0.3859] 432 oI44-AlF7MgNa2-24 oI44 24 [‘a’, ‘bddd’, ‘c’, ‘ac’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘x2’, ‘y3’, ‘z4’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [7.0501914381, 1.035035461, 1.41546099291] [0.7511, 0.2496, 0.1361, -0.0003, 0.5002, 0.7501, 0.2213, 0.3356, 0.5662, 0.0681, 0.1362, -0.0648, 0.0709, 0.1385] 433 oC6-HTa2-21 oC6 21 [‘a’, ‘k’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’] [3.3982513, 1.3943496174, 1.40170688639] [0.268] 434 hR26-Al8Cr5-160 hR26 160 [‘abbbc’, ‘abbb’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘x7’, ‘y7’, ‘x8’, ‘y8’, ‘x9’, ‘y9’, ‘z9’] [12.71838, 0.624030733474] [0.672, 0.194, 0.654, 0.01201, 0.349, 0.58199, 0.722, 0.35601, 1.003, -0.20599, 0.998, -0.66, 0.355, 1.00601, 1.033, -0.339, 0.28799] 435 tI24-Co5Ge7-107 tI24 107 [‘ac’, ‘abd’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [7.6400197048, 0.760471204184] [0.0, 0.056, 0.04, 0.22, 0.0, 0.243, 0.29] 436 oP40-Al2O3-33 oP40 33 [‘aaaa’, ‘aaaaaa’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [4.8437, 1.71975968784, 1.84873134174] [0.6787, 0.8416, 0.0, 0.1846, 0.3432, 0.7868, 0.8115, 0.6489, 0.6972, 0.6677, 0.4696, 0.9993, 0.329, 0.8313, 0.8927, 0.0248, 0.4908, 0.6292, 0.4717, 0.6647, 0.6381, 0.5145, 0.6728, 0.1212, 0.8608, 0.3301, 0.8662, 0.336, 0.4992, 0.9] 437 hP24-Cu3P-165 hP24 165 [‘bdg’, ‘f’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [7.07, 1.00919377652] [0.17, 0.38, 0.69, 0.07, 0.08] 438 hP30-Cl3KNi-185 hP30 185 [‘cd’, ‘c’, ‘ab’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [11.795090915, 0.502416278086] [0.0, 0.377, 0.1598, 0.2396, 0.6647, 0.1706, 0.1732, 0.5056, 0.1148] 439 cF608-H]6OTe[-210 cF608 210 [‘hhhh’, ‘hh’, ‘e’] [‘a’] [‘x1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [16.4321054599] [0.3771, 0.0157, 0.2009, 0.1224, 0.5287, 0.1425, 0.0068, 0.0949, 0.2596, 0.2225, 0.6117, 0.1785, 0.0224, 0.0928, 0.2607, 0.1616, 0.0194, 0.0793, 0.3503] 440 oC260-La43Mg5Ni17-63 oC260 63 [‘cffffffffghhhhhh’, ‘cfg’, ‘cefffhh’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘y3’, ‘x4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’, ‘y7’, ‘z7’, ‘y8’, ‘z8’, ‘y9’, ‘z9’, ‘y10’, ‘z10’, ‘y11’, ‘z11’, ‘y12’, ‘z12’, ‘y13’, ‘z13’, ‘y14’, ‘z14’, ‘y15’, ‘z15’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘x18’, ‘y18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’, ‘x25’, ‘y25’, ‘z25’, ‘x26’, ‘y26’, ‘z26’] [10.11895, 1.73974572461, 4.16742843872] [0.38998, 0.0432, 0.5987, 0.1275, 0.13992, 0.17412, 0.7278, 0.20648, 0.19723, 0.62632, 0.1388, 0.02884, 0.39065, 0.0988, 0.06788, 0.55569, 0.59876, 0.1328, 0.28079, 0.54761, 0.0678, 0.6912, 0.07797, 0.09224, 0.45337, 0.1675, 0.43146, 0.0091, 0.18607, 0.20422, 0.3338, 0.3774, 0.18828, 0.32898, 0.174, 0.19344, 0.2014, 0.10123, 0.30731, 0.03499, 0.20655, 0.30495, 0.49596, 0.12681, 0.19578, 0.33018, 0.026, 0.31697, 0.03483, 0.04522, 0.2812, 0.17213, 0.16828, 0.2807, 0.35936, 0.09067] 441 tI48-NbO2-80 tI48 80 [‘bb’, ‘bbbb’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [9.693, 0.617455896007] [0.2621, 0.5076, 0.0299, 0.2455, 0.4909, 0.4804, 0.3974, 0.1497, 0.0077, 0.1102, 0.3642, -0.0098, 0.6086, 0.3609, 0.5064, 0.65, 0.1038, 0.2484] 442 oI48-Ag[CKO3]-73 oI48 73 [‘d’, ‘e’, ‘e’, ‘ef’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z2’, ‘z3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [5.7750411261, 1.02926406926, 3.53056277057] [0.63427, 0.3734, 0.18032, 0.311, 0.1349, 0.6124, 0.0967] 443 tI24-Cu2F8GdNa-97 tI24 97 [‘d’, ‘k’, ‘a’, ‘b’] [‘a’, ‘c/a’] [‘x4’, ‘y4’, ‘z4’] [5.4068544677, 1.92010356944] [0.1697, 0.3128, 0.1237] 444 tP18-Cl6K2Sn-128 tP18 128 [‘eh’, ‘d’, ‘a’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’] [7.057532571, 1.41383170154] [0.2523, 0.2217, 0.2511] 445 tP18-F6Li2Mo-94 tP18 94 [‘eg’, ‘c’, ‘a’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [4.6863209101, 1.96124874637] [0.6623, 0.7093, 0.684, 0.707, 0.6579] 446 oC28-Al6Mn-63 oC28 63 [‘efg’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘x2’, ‘y3’, ‘z3’, ‘x4’, ‘y4’] [7.5551, 0.860266574896, 1.17435904224] [0.45686, 0.32602, 0.13917, 0.10039, 0.31768, 0.28622] 447 tP12-HgI2-115 tP12 115 [‘j’, ‘egi’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘x4’, ‘z4’] [8.7863400452, 0.701854022742] [0.0288, 0.0315, 0.26398, 0.24918, 0.24945] 448 oC8-FeSe-67 oC8 67 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’] [5.32495, 0.997010300566, 1.02896740814] [0.26686] 449 cF192-B7ClMg3O13-219 cF192 219 [‘de’, ‘b’, ‘c’, ‘ah’] [‘a’] [‘x5’, ‘x6’, ‘y6’, ‘z6’] [12.0986] [0.0808, 0.0987, 0.0214, 0.1821] 450 oP24-P5Tl-26 oP24 26 [‘aaabbbcc’, ‘ab’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’, ‘y7’, ‘z7’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [6.465013742, 1.07113689096, 1.87440061873] [0.1628, 0.2907, 0.112, 0.0, 0.1452, 0.8256, 0.4859, 0.1227, 0.1146, 0.0096, 0.3286, 0.1358, 0.1565, 0.2905, 0.7214, 0.2818, 0.2489, 0.2854, 0.3947, 0.249, 0.0963, 0.5436] 451 tP5-P2Rh3-115 tP5 115 [‘g’, ‘ag’] [‘a’, ‘c/a’] [‘z2’, ‘z3’] [3.3269188443, 1.84881274424] [0.253, 0.6308] 452 cF224-H6O6Te-228 cF224 228 [‘h’, ‘c’] [‘a’] [‘x2’, ‘y2’, ‘z2’] [15.4800297791] [0.043, 0.138, 0.278] 453 oC64-I3Th-66 oC64 66 [‘klmm’, ‘bdl’] [‘a’, ‘b/a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [8.735, 2.32364052662, 1.67842014883] [0.1826, -0.0318, 0.1994, 0.327, 0.1716, 0.2894, 0.451, 0.1302, 0.1133, 0.3773, 0.3708] 454 cP16-Ag3[O4]P-218 cP16 218 [‘c’, ‘e’, ‘a’] [‘a’] [‘x3’] [6.0258147002] [0.6486] 455 oC16-CuHoP2-67 oC16 67 [‘b’, ‘g’, ‘ag’] [‘a’, ‘b/a’, ‘c/a’] [‘z3’, ‘z4’] [5.2729860526, 1.00606865161, 1.82912952778] [0.765, 0.3403] 456 tI8-Cl2Hg2-139 tI8 139 [‘e’, ‘e’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [4.4795, 2.43451278044] [0.3356, 0.119] 457 hP28-N4Si3-159 hP28 159 [‘abcc’, ‘cc’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [7.7479899913, 0.724961280333] [0.0, 0.3649, 0.0424, 0.3891, 0.0408, 0.3169, 0.3198, 0.2712, 0.0821, 0.5089, 0.3172, 0.1712, 0.2563, 0.0274] 458 hP18-Al9FeMg3Si5-189 hP18 189 [‘fi’, ‘a’, ‘g’, ‘bh’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘z5’, ‘x6’, ‘z6’] [6.6, 1.19696969697] [0.378, 0.43, 0.266, 0.755, 0.236] 459 oC16-CeTe3-40 oC16 40 [‘b’, ‘bbb’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’] [4.3850022361, 5.92335058951, 0.997331752147] [0.83109, 0.0, 0.70417, 0.0021, 0.56971, 0.4966, -0.07002, 0.4978] 460 hP21-Al4H]OO13[Ta3-143 hP21 143 [‘bd’, ‘acdddd’, ‘d’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’] [7.3813879247, 0.611841213925] [0.0, 0.305, 0.497, 0.453, 0.09, 0.302, 0.087, 0.605, 0.536, 0.253, 0.059, 0.583, 0.141, 0.429, 0.08, 0.444, 0.296, 0.071, 0.2215, 0.2757, 0.806] 461 tI32-Si3W5-140 tI32 140 [‘ah’, ‘bk’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘y4’] [9.64, 0.515560165975] [0.17, 0.074, 0.223] 462 oP20-BrCuSe3-53 oP20 53 [‘e’, ‘g’, ‘hi’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y2’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [14.3630679002, 0.312469539787, 0.535821207264] [0.6826, 0.2856, 0.3458, 0.2708, 0.6247, 0.6057, 0.3575] 463 oP6-Cl2Pd-58 oP6 58 [‘g’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x2’, ‘y2’] [3.7572, 2.89952624295, 0.89063664431] [0.3326, 0.63309] 464 tP24-Ca2MgO7Si2-113 tP24 113 [‘e’, ‘a’, ‘cef’, ‘e’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [7.8338, 0.639306594501] [0.8201, 0.8324, 0.4935, 0.6407, 0.7471, 0.6396, 0.0642, 0.0798, 0.1862, 0.7856] 465 tI12-Si2Th-141 tI12 141 [‘e’, ‘a’] [‘a’, ‘c/a’] [‘z2’] [3.785, 2.51360634082] [0.08306] 466 hP72-Al[O4]P-184 hP72 184 [‘d’, ‘dddd’, ‘d’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [13.7178848276, 0.616168537688] [0.45652, 0.12053, 0.0, 0.42, 0.2069, 0.071, 0.1224, 0.4519, 0.2982, 0.3629, 0.0019, 0.0649, 0.1538, 0.5737, 0.0602, 0.12298, 0.4525, 0.12746] 467 mC16-C-12 mC16 12 [‘iiii’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [9.089, 0.274617669711, 0.451534822313, 96.96] [-0.0572, 0.1206, 0.4419, 0.3467, 0.7858, -0.0594, 0.2715, 0.4149] 468 tP6-O2Zr-137 tP6 137 [‘d’, ‘a’] [‘a’, ‘c/a’] [‘z2’] [3.64008007, 1.4478021978] [0.565] 469 hP8-Cl3U-176 hP8 176 [‘h’, ‘c’] [‘a’, ‘c/a’] [‘x2’, ‘y2’] [7.4429335392, 0.580545478976] [0.375, 0.083] 470 hP16-Ge5Sm3-190 hP16 190 [‘bdh’, ‘g’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘y4’] [6.9236970109, 1.22634969237] [0.3313, 0.0628, 0.6682] 471 hP28-Al5Co2-194 hP28 194 [‘ahk’, ‘ch’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘x5’, ‘z5’] [7.656, 0.991771159875] [0.533, 0.872, 0.196, 0.439] 472 mP6-LiSn-10 mP6 10 [‘en’, ‘am’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x3’, ‘z3’, ‘x4’, ‘z4’] [5.1700416367, 0.61508704062, 1.49709864605, 104.5] [0.234, 0.66, 0.263, 0.336] 473 oP20-Rh2S3-60 oP20 60 [‘d’, ‘cd’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [8.4598035458, 0.706855791961, 0.724586288418] [0.547, 0.394, 0.75, 0.033, 0.348, 0.611, 0.396] 474 tI4-GaSb-119 tI4 119 [‘c’, ‘a’] [‘a’, ‘c/a’] [] [5.4790101504, 0.558496075934] [] 475 mP120-C7H8-14 mP120 14 [‘eeeeeeeeeeeeee’, ‘eeeeeeeeeeeeeeee’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’, ‘x25’, ‘y25’, ‘z25’, ‘x26’, ‘y26’, ‘z26’, ‘x27’, ‘y27’, ‘z27’, ‘x28’, ‘y28’, ‘z28’, ‘x29’, ‘y29’, ‘z29’, ‘x30’, ‘y30’, ‘z30’] [7.5889, 0.766725085322, 3.55545599494, 106.136] [0.25252, 0.5751, 0.3402, 0.76924, 0.888, 0.47034, 0.13489, 0.3866, 0.33222, 0.8218, 0.8146, 0.42747, 0.12506, 0.2343, 0.29191, 0.78423, 0.9464, 0.38285, 0.23276, 0.2673, 0.25885, 0.69189, 0.1533, 0.38027, 0.34844, 0.4547, 0.26591, 0.63874, 0.2281, 0.42248, 0.35819, 0.6069, 0.3061, 0.67752, 0.0969, 0.46714, 0.26777, 0.7386, 0.3843, 0.8119, 0.7461, 0.51889, 0.0602, 0.3617, 0.3547, 0.8843, 0.6723, 0.4287, 0.0438, 0.1068, 0.2871, 0.822, 0.8945, 0.354, 0.2273, 0.1621, 0.2315, 0.6653, 0.243, 0.3497, 0.4219, 0.4796, 0.2431, 0.5754, 0.3699, 0.4209, 0.4385, 0.7352, 0.3104, 0.6409, 0.1506, 0.496, 0.9409, 0.7672, 0.5381, 0.7891, 0.5835, 0.5099, 0.7334, 0.7952, 0.5403, 0.2081, 0.8842, 0.3711, 0.3975, 0.7664, 0.4019, 0.2077, 0.6717, 0.4087] 476 oC22-MoO8V2-35 oC22 35 [‘a’, ‘abeee’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘y6’, ‘z6’, ‘y7’, ‘z7’] [4.534758023, 1.1408839779, 2.72580110498] [0.0, 0.5838, -0.042, 0.189, 0.5461, 0.0961, 0.122, 0.2982, 0.1399, 0.1866, 0.0038] 477 hP18-Al8FeMg3Si6-189 hP18 189 [‘bfh’, ‘a’, ‘g’, ‘i’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘z5’, ‘x6’, ‘z6’] [6.62, 1.20241691843] [0.403, 0.444, 0.231, 0.75, 0.222] 478 hR42-Be2O4Si-148 hR42 148 [‘ff’, ‘ffff’, ‘f’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [12.4401, 0.661634552777] [0.20546, -0.56835, 0.60961, 0.87265, 0.10211, -0.72078, 0.66221, -0.37042, -0.03997, 0.41696, -0.2507, 0.0834, 0.70548, 0.00275, 0.03736, 0.37614, -0.32772, 0.70785, 0.53815, -0.23404, -0.05466] 479 oI50-Cu8(Fe,S12Sn2Zn)3-23 oI50 23 [‘bcfk’, ‘i’, ‘kkk’, ‘j’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x4’, ‘z5’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [10.767, 0.502554100492, 1.4969815176] [0.2511, 0.3298, 0.1693, 0.2465, 0.0107, 0.1695, 0.1308, 0.2443, 0.0826, 0.3792, 0.7558, 0.0801, 0.1294, 0.7488, 0.2546] 480 tI176-BBe[H4]2-110 tI176 110 [‘bb’, ‘b’, ‘bbbbbbbb’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’] [13.62003, 0.668135092213] [0.5491, 0.8362, 0.259, 0.8065, 0.6386, 0.3704, 0.1998, 0.0869, 0.0, 0.5687, -0.0955, 0.3098, 0.6012, 0.7807, 0.2082, 0.5033, 0.7931, 0.3482, 0.6413, 0.5083, 0.4159, 0.8436, 0.6054, 0.2752, 0.8374, 0.7122, 0.3904, 0.7286, 0.645, 0.3515, 0.815, 0.5899, 0.4761] 481 tP54-BaCu4[O4]4O][PV-90 tP54 90 [‘a’, ‘g’, ‘cgggg’, ‘g’, ‘c’] [‘a’, ‘c/a’] [‘z2’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’] [9.5601062765, 0.748953974895] [0.2035, -0.023, 0.7639, 0.5152, 0.407, 0.6525, 0.8664, 0.4465, 0.8786, 0.838, 0.2708, 0.6666, 0.8964, 0.0943, 0.6838, 0.656, 0.2468, 0.7207, 0.8114, 0.2609] 482 tP16-C2LaRh-76 tP16 76 [‘aa’, ‘a’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [3.9810644174, 3.85606631503] [0.143, 0.173, 0.1347, 0.353, 0.141, 0.2027, 0.3461, 0.3475, 0.5937, 0.1519, 0.1578, 0.0] 483 oI16-FeNaS2-23 oI16 23 [‘ab’, ‘i’, ‘k’] [‘a’, ‘b/a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’] [5.3999384419, 1.15740740741, 2.00555555555] [0.28, 0.25, 0.2, 0.115] 484 hP24-FeS-190 hP24 190 [‘i’, ‘afh’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘z4’] [5.9699820408, 1.96984924623] [0.52, 0.6683, 0.6653, 0.3786, 0.3233, 0.623] 485 mP12-H2S-7 mP12 7 [‘aaaa’, ‘aa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [5.0942, 0.627360527659, 1.04603274312, 90.38] [0.498, -0.062, 0.472, -0.023, 0.574, 0.143, 0.777, -0.052, 0.799, 0.271, 0.151, 0.261, -0.001, 0.808, 0.36, 0.494, 0.649, 0.658] 486 tP10-Pd4Se-114 tP10 114 [‘e’, ‘a’] [‘a’, ‘c/a’] [‘x2’, ‘y2’, ‘z2’] [5.2323591487, 1.07923706139] [0.626, 0.768, 0.846] 487 hP6-TeZn-144 hP6 144 [‘a’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’] [4.0452497415, 2.30951792334] [0.33, 0.16, 0.197, 0.13, 0.32, 0.0] 488 oP12-AsCoS-29 oP12 29 [‘a’, ‘a’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.2594682584, 0.963498098863, 0.965209125484] [0.61885, 0.63065, 0.11668, 0.50496, 0.24091, 0.0, 0.61734, 0.13129, 0.37996] 489 tP12-GeSe2-81 tP12 81 [‘adg’, ‘hh’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [5.3391020438, 1.87980670176] [0.25, 0.2739, 0.234, 0.128, 0.2289, 0.23, 0.6373] 490 cF488-B12H2H12[MgO]12-210 cF488 210 [‘h’, ‘hhh’, ‘a’, ‘fg’] [‘a’] [‘x2’, ‘y3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [16.4321054599] [0.12536, 0.51382, 0.55423, 0.58845, 0.50025, 0.5008, 0.59, 0.3557, 0.5123, 0.5411, 0.1708, 0.5347, 0.2125, 0.5888] 491 oP8-FeAs-62 oP8 62 [‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [5.454, 0.609644297763, 1.10542720939] [0.2005, 0.5741, 0.0058, 0.1993] 492 oP12-O2Zr-29 oP12 29 [‘aa’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [5.2594682584, 0.963498098863, 0.965209125484] [0.639, 0.068, 0.0, 0.771, 0.537, 0.106, 0.53, 0.267, 0.356] 493 cF232-CMg2(Na6O3)4O4)(S-203 cF232 203 [‘e’, ‘d’, ‘f’, ‘eg’, ‘a’] [‘a’] [‘x3’, ‘x4’, ‘x5’, ‘x6’, ‘y6’, ‘z6’] [13.9038] [0.28207, 0.06362, 0.34379, 0.26626, 0.22529, 0.35333] 494 oP16-MoO3-62 oP16 62 [‘c’, ‘ccc’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’] [13.855, 0.266791771923, 0.28601948755] [0.398, 0.425, 0.074, -0.026, 0.414, -0.066, 0.276, 0.49] 495 hR4-H3S-160 hR4 160 [‘b’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘y2’] [4.405, 0.610442678774] [0.0, 0.52073, -0.02217] 496 hP6-Sc-178 hP6 178 [‘a’] [‘a’, ‘c/a’] [‘x1’] [2.355, 4.43566878981] [0.461] 497 tP8-NV-111 tP8 111 [‘n’, ‘n’] [‘a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’] [4.1305540686, 0.998959140196] [0.2522, 0.7473, 0.24415, 0.24404] 498 tI44-ISe8Ta2-97 tI44 97 [‘e’, ‘kk’, ‘cd’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [9.5317026755, 1.33879580768] [0.1553, 0.0449, 0.284, 0.3693, 0.312, 0.1212, 0.1191] 499 oI12-BPS4-23 oI12 23 [‘a’, ‘b’, ‘k’] [‘a’, ‘b/a’, ‘c/a’] [‘x3’, ‘y3’, ‘z3’] [5.2501580231, 1.06666666665, 1.7219047619] [0.21, 0.2, 0.115] 500 tP30-Br2Sr-85 tP30 85 [‘abgg’, ‘cg’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [11.6179902668, 0.614391461525] [0.6517, 0.5428, 0.6612, 0.5963, 0.6531, 0.541, 0.1258, 0.5856, 0.1045, 0.2524] 501 oF40-B2CeRu2-22 oF40 22 [‘fi’, ‘ad’, ‘gh’] [‘a’, ‘b/a’, ‘c/a’] [‘y3’, ‘z4’, ‘z5’, ‘y6’] [6.4793068924, 1.3977127159, 1.54737394473] [0.3134, 0.3627, 0.1144, 0.0719] 502 oI36-FeSiTi-46 oI36 46 [‘ac’, ‘bc’, ‘bbb’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘y2’, ‘z2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [6.9969353511, 1.54780620265, 0.898527940538] [0.25, 0.5253, 0.0054, 0.7207, 0.7706, -0.0021, -0.0823, 0.2996, 0.7963, 0.5295, 0.6236, 0.1199, 0.006, 0.3325, 0.4952] 503 mP6-Cl2Pd-14 mP6 14 [‘e’, ‘a’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x2’, ‘y2’, ‘z2’] [5.5496, 0.695689779444, 1.15512829753, 107.151] [0.255, 0.2573, 0.3141] 504 tI32-B3Cr5-140 tI32 140 [‘ah’, ‘cl’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘z4’] [5.46, 1.91575091575] [0.625, 0.166, 0.15] 505 cP264-Al2Ca3O6-205 cP264 205 [‘dd’, ‘abccdd’, ‘dddddd’] [‘a’] [‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’] [15.263] [0.2561, 0.375, 0.2526, 0.0133, 0.0197, 0.2444, 0.2335, 0.0046, 0.1386, 0.3763, 0.1272, 0.38, 0.3838, 0.1209, 0.2777, 0.1241, 0.0103, 0.4835, 0.1315, 0.2536, 0.2664, 0.2841, 0.1049, 0.235, 0.4047, 0.2921, 0.3491, -0.0385, -0.1074, 0.1509, -0.0104, -0.0242] 506 hP8-Cl3Ru-185 hP8 185 [‘c’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘z2’] [6.1197165237, 0.924509803925] [0.0, 0.305, 0.245] 507 tI8-AsNb-109 tI8 109 [‘a’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’] [3.4517145504, 3.38383984705] [0.416, 0.0] 508 tP6-HgI-137 tP6 137 [‘a’, ‘d’] [‘a’, ‘c/a’] [‘z2’] [4.3675, 2.8551803091] [0.389] 509 tP12-C-138 tP12 138 [‘bi’] [‘a’, ‘c/a’] [‘x2’, ‘z2’] [3.388, 1.77420306966] [0.086, 0.107] 510 tI28-Au4KSn2-120 tI28 120 [‘i’, ‘d’, ‘e’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘y3’, ‘z3’] [8.8470588481, 0.924381146154] [0.856, 0.6452, 0.6575, 0.0851] 511 tP32-O3Se-114 tP32 114 [‘eee’, ‘e’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [9.6362543341, 0.547945205485] [0.6, 0.743, 0.809, 0.836, 0.555, 0.604, 0.881, 0.899, 0.844, 0.5125, 0.7273, 0.563] 512 hP24-AuF3-179 hP24 179 [‘b’, ‘ac’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [5.14898393, 3.15789473684] [0.8361, 0.7601, 0.5338, 0.3099, 0.0053] 513 hP8-I3P-173 hP8 173 [‘c’, ‘b’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’] [7.1329719992, 1.03939436422] [0.0, 0.0337, 0.3475, 0.146] 514 hP12-GdIS-174 hP12 174 [‘cj’, ‘fk’, ‘aj’] [‘a’, ‘c/a’] [‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’] [10.7303215747, 0.395153774459] [0.30167, 0.15433, 0.03467, 0.51733, 0.14967, 0.31433] 515 cF88-Eu2Ir2O7-227 cF88 227 [‘c’, ‘d’, ‘af’] [‘a’] [‘x4’] [10.2663] [0.4157] 516 hR18-Cl2Pd-148 hR18 148 [‘ff’, ‘f’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [13.0471, 0.659280606418] [0.7407, -0.76315, 0.0238, 1.14609, 0.38403, -0.59217, 0.08714, 0.06386, 0.3263] 517 tP12-AlCl4Cu-112 tP12 112 [‘b’, ‘n’, ‘e’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘z3’] [5.4410982776, 1.85862633019] [0.2334, 0.2761, 0.6295] 518 oF8-FeS-22 oF8 22 [‘a’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [] [5.5400291632, 0.990433212996, 0.937725631773] [] 519 hP58-Al2Be3O18Si6-192 hP58 192 [‘c’, ‘f’, ‘lm’, ‘l’] [‘a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘z5’] [9.214, 0.997829390059] [0.3103, 0.2369, 0.3876, 0.1159, 0.4985, 0.1456, 0.1453] 520 mC32-N5P3-9 mC32 9 [‘aaaaa’, ‘aaa’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [8.12077, 0.718445418353, 1.12797801194, 115.809] [0.009, -0.003, 0.269, 0.129, 0.341, 0.45, 0.37, 0.119, 0.066, 0.142, 0.351, 0.147, 0.356, 0.135, 0.348, 0.0, 0.5182, 0.0, 0.136, 0.2, 0.309, 0.365, 0.2924, 0.196] 521 oP6-ClFeO-59 oP6 59 [‘a’, ‘b’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [3.301, 1.14298697364, 2.39612238716] [0.32961, -0.04795, 0.89243] 522 cP96-Ce5Mo3O16-222 cP96 222 [‘ce’, ‘d’, ‘fi’] [‘a’] [‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’] [11.1199004528] [0.0, 0.125, 0.084, 0.166, 0.625] 523 oP22-Al2Br8Ti-34 oP22 34 [‘c’, ‘cccc’, ‘a’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [6.2740008991, 2.04032515143, 1.38284985656] [0.5, 0.605, 0.8135, 0.499, 0.7349, 0.6796, 0.009, 0.743, -0.0925, 0.3064, 0.2388, 0.5935, 0.2196, 0.7131, 0.6459, 0.513] 524 tP20-Ru2Sn3-116 tP20 116 [‘bci’, ‘fj’] [‘a’, ‘c/a’] [‘x3’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.1720115185, 1.606448477] [0.177, 0.625, 0.655, 0.216, 0.582] 525 hP16-Ni3Ti-194 hP16 194 [‘gh’, ‘ac’] [‘a’, ‘c/a’] [‘x4’] [5.096, 1.6295133438] [-0.16667] 526 hP12-CuI-156 hP12 156 [‘aabccc’, ‘aabccc’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘z5’, ‘z6’, ‘z7’, ‘z8’, ‘z9’, ‘z10’, ‘z11’, ‘z12’] [4.2499813346, 4.90823529409] [0.375, 0.70833, 0.5, 0.83333, 0.04167, 0.16667, 0.45833, 0.79167, 0.125, 0.33333, 0.66667, 0.0] 527 cI160-Al2Co3O12Si3-230 cI160 230 [‘a’, ‘c’, ‘h’, ‘d’] [‘a’] [‘x4’, ‘y4’, ‘z4’] [11.4597] [0.3471, 0.4664, 0.0512] 528 oP24-CuFe2S3-62 oP24 62 [‘c’, ‘d’, ‘cd’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [6.231, 1.78414379714, 1.03787514043] [0.123, 0.0823, 0.2579, 0.4127, 0.1366, 0.087, 0.5853, 0.267, 0.0846, -0.088] 529 oC44-Cl9PV-39 oC44 39 [‘cccddd’, ‘a’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’] [6.2123847492, 1.90215711527, 2.62509658728] [0.5, 0.2673, 0.7493, 0.6176, 0.8879, 0.6246, 0.6059, 0.6191, 0.7476, 0.2266, 0.0857, 0.2459, 0.1789, 0.5932, 0.0649, 0.18, 0.5948, 0.4281] 530 hP24-Cu3P-185 hP24 185 [‘abcc’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [6.9593, 1.02639633296] [0.3213, 0.1998, 0.2806, 0.0765, 0.3761, 0.4246, 0.3322, 0.75] 531 hP11-P4Rh6Sc-143 hP11 143 [‘bd’, ‘dd’, ‘a’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.9672687469, 0.526119402977] [0.0004, -0.0007, 0.8181, 0.1915, 0.4998, 0.5475, 0.48, 0.0003, 0.1859, 0.799, 0.5002] 532 oC36-Li2O5Si2-37 oC36 37 [‘d’, ‘cdd’, ‘d’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [5.8071602545, 2.51110728429, 0.821939039086] [0.0, 0.654, 0.0584, 0.0469, 0.6705, 0.0718, 0.471, 0.0932, 0.1377, 0.4004, 0.1552, 0.14836, 0.0571] 533 oF48-BMn2-70 oF48 70 [‘f’, ‘fg’] [‘a’, ‘b/a’, ‘c/a’] [‘y1’, ‘y2’, ‘z3’] [4.2082, 3.45504015969, 1.7326647973] [0.2495, 0.54337, 0.29445] 534 tP32-SV3-133 tP32 133 [‘h’, ‘ijj’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’] [9.3810096033, 0.497068542799] [-0.0329, 0.8986, 0.658, 0.0472] 535 hP36-H]Mg[N-175 hP36 175 [‘jk’, ‘jk’, ‘jk’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘x2’, ‘y2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’] [11.5799622371, 0.317895264089] [0.255, 0.0598, 0.1323, 0.416, 0.3483, 0.0762, 0.2334, 0.5727, 0.4279, 0.0715, 0.1367, 0.5046] 536 tP16-In3Ru-118 tP16 118 [‘ei’, ‘f’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [6.9983025398, 1.03510852635] [0.237, 0.15, 0.343, 0.149, 0.509] 537 tP32-PTi3-86 tP32 86 [‘g’, ‘ggg’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [9.997999333, 0.499899979999] [0.0439, 0.20812, 0.5354, 0.11009, 0.22151, 0.0295, 0.14275, 0.66613, 0.7153, 0.53342, 0.06957, 0.7593] 538 tI12-As2Cd-98 tI12 98 [‘f’, ‘a’] [‘a’, ‘c/a’] [‘x2’] [7.953376649, 0.587954231111] [0.44] 539 cF240-C-202 cF240 202 [‘hii’] [‘a’] [‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [14.26] [0.249, 0.052, 0.105, 0.085, 0.22, 0.185, 0.052, 0.165] 540 hP18-Li2Sb-190 hP18 190 [‘gh’, ‘bf’] [‘a’, ‘c/a’] [‘z2’, ‘x3’, ‘x4’, ‘y4’] [7.946, 0.789076264787] [0.0225, 0.294, 0.612, 0.01] 541 cI10-Hg4Pt-229 cI10 229 [‘c’, ‘a’] [‘a’] [] [6.186] [] 542 tP88-As2O7Sr2-78 tP88 78 [‘aaaa’, ‘aaaaaaaaaaaaaa’, ‘aaaa’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’] [7.1088964505, 3.60337042297] [0.14561, 0.23414, 0.69696, 0.22057, 0.48276, 0.79885, 0.18673, 0.10525, 0.29124, 0.24906, 0.35443, 0.19001, 0.4586, 0.3299, 0.02876, 0.0936, 0.3899, 0.1424, 0.4187, 0.2147, 0.16739, 0.1085, 0.2261, 0.23449, 0.2999, 0.2626, 0.32782, 0.0777, 0.3681, 0.7514, 0.2725, 0.3751, 0.65898, 0.0556, 0.3427, 0.02051, 0.3251, 0.3037, 0.52047, 0.4811, 0.0546, 0.59334, 0.0026, 0.0009, 0.31632, 0.3813, 0.3334, 0.82115, 0.2817, 0.0576, 0.71776, 0.168, 0.0503, -0.08181, 0.26434, 0.22687, 0.42638, 0.02701, 0.34822, 0.57318, 0.15408, 0.39584, -0.07135, 0.37469, 0.25769, 0.06464] 543 oP34-O4]2O5[Re2S-32 oP34 32 [‘acccccc’, ‘c’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’] [8.4261784988, 1.1450866366, 0.701103726564] [0.0, 0.808, 0.55, 0.8946, 0.614, 0.7595, -0.0255, 0.8197, 0.8044, 0.642, 0.5367, 0.6481, 0.3894, 0.7689, -0.0703, 0.2917, 0.8392, 0.688, 0.2793, 0.67666, 0.60773, 0.0844, 0.8643, 0.8235, 0.4147] 544 tP40-Al7Cu2Fe-128 tP40 128 [‘egi’, ‘h’, ‘e’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘z5’] [6.336, 2.34690656566] [0.366, 0.2008, 0.165, 0.278, 0.088, 0.198, 0.42, 0.1] 545 hP10-I3LiSc-188 hP10 188 [‘k’, ‘c’, ‘a’] [‘a’, ‘c/a’] [‘x3’, ‘y3’] [7.2864263258, 0.928891999832] [0.0041, 0.32685] 546 tP12-CeKSe4-125 tP12 125 [‘a’, ‘b’, ‘m’] [‘a’, ‘c/a’] [‘x3’, ‘z3’] [6.3759876428, 1.30630489336] [0.3822, 0.2163] 547 oP24-CsMoO4]2Pr[-49 oP24 49 [‘g’, ‘q’, ‘qqr’, ‘e’] [‘a’, ‘b/a’, ‘c/a’] [‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘z6’] [6.3302356554, 1.0, 1.50710900473] [0.5184, 0.7996, 0.258, -0.0697, 0.3652, 0.6307, 0.2617, 0.1943, 0.8286] 548 oC24-MgOS-63 oC24 63 [‘a’, ‘fg’, ‘c’] [‘a’, ‘b/a’, ‘c/a’] [‘y2’, ‘y3’, ‘z3’, ‘x4’, ‘y4’] [5.182, 1.52315708221, 1.25549980702] [0.37, 0.25, 0.06, 0.25, 0.47] 549 oP32-O3W-60 oP32 60 [‘ddd’, ‘d’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [7.3397836195, 1.05524748967, 1.03197678378] [0.5016, 0.7205, 0.0322, 0.2167, 0.7591, 0.2582, 0.2197, 0.5016, 0.013, 0.248, 0.783, 0.0291] 550 hP14-Fe3Te3Tl-176 hP14 176 [‘h’, ‘h’, ‘c’] [‘a’, ‘c/a’] [‘x2’, ‘y2’, ‘x3’, ‘y3’] [9.3500327107, 0.451336898402] [0.1493, 0.1701, 0.357, 0.0462] 551 oP24-MoO4]2Pr[Rb-48 oP24 48 [‘k’, ‘mm’, ‘d’, ‘b’] [‘a’, ‘b/a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.3302356554, 1.0, 1.50710900473] [0.4978, 0.56, 0.629, 0.114, 0.642, 0.558, 0.601] 552 tP184-AsCeMe8P4Ph4S8-93 tP184 93 [‘i’, ‘pppppppppppppppp’, ‘af’, ‘pp’, ‘pppp’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’, ‘x11’, ‘y11’, ‘z11’, ‘x12’, ‘y12’, ‘z12’, ‘x13’, ‘y13’, ‘z13’, ‘x14’, ‘y14’, ‘z14’, ‘x15’, ‘y15’, ‘z15’, ‘x16’, ‘y16’, ‘z16’, ‘x17’, ‘y17’, ‘z17’, ‘x18’, ‘y18’, ‘z18’, ‘x19’, ‘y19’, ‘z19’, ‘x20’, ‘y20’, ‘z20’, ‘x21’, ‘y21’, ‘z21’, ‘x22’, ‘y22’, ‘z22’, ‘x23’, ‘y23’, ‘z23’, ‘x24’, ‘y24’, ‘z24’, ‘x25’, ‘y25’, ‘z25’] [11.461, 2.92112381119] [0.62279, 0.369, 0.14, 0.5403, 0.251, 0.129, 0.6173, 0.138, 0.647, 0.7882, 0.215, 0.58, 0.8645, 0.138, 0.517, 0.591, 0.132, 0.58, 0.5541, 0.244, 0.605, 0.536, 0.345, 0.554, 0.5495, 0.343, 0.485, 0.5842, 0.237, 0.463, 0.6031, 0.008, 0.366, 0.6554, 0.077, 0.371, 0.6892, 0.082, 0.273, 0.7151, 0.023, 0.17, 0.7031, -0.04, 0.165, 0.6678, -0.05, 0.265, 0.6408, 0.2272, 0.1019, 0.5636, 0.2601, 0.5802, 0.812, 0.1021, 0.205, 0.5436, 0.1936, -0.0676, 0.5558, 0.404, 0.6758, 0.8049, 0.2809, 0.418, 0.7912] 553 tI24-Ga3Rb-119 tI24 119 [‘bii’, ‘af’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [6.315, 2.37529691211] [0.372, 0.2068, 0.2229, 0.3067, 0.3917] 554 oC40-S2Ta3-39 oC40 39 [‘dd’, ‘ccdd’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z1’, ‘x2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [7.47831, 2.30292940517, 0.749515599113] [0.3449, 0.5, 0.0058, 0.7654, 0.173, 0.5398, 0.3889, 0.5843, 0.6154, 0.3917, 0.28104, 0.16619, 0.0206, 0.10455, 0.6073, 0.0144] 555 cF16-AuLiMgSn-216 cF16 216 [‘c’, ‘d’, ‘b’, ‘a’] [‘a’] [] [6.465] [] 556 hR3-COS-160 hR3 160 [‘a’, ‘a’, ‘a’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’] [6.1703, 0.949908432329] [0.0, 0.79356, 0.25763] 557 tP20-Bi2O3-117 tP20 117 [‘i’, ‘adgh’] [‘a’, ‘c/a’] [‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’] [7.7289660931, 0.727131582349] [0.73, 0.73, 0.75, 0.52, 0.25] 558 cP240-C-205 cP240 205 [‘dddddddddd’] [‘a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [14.04078] [0.2294, -0.0325, 0.101, 0.2467, -0.054, 0.0061, 0.2081, 0.0646, 0.1289, 0.2066, 0.8599, -0.036, 0.171, -0.0963, 0.159, 0.2236, 0.1122, -0.0371, 0.2439, 0.0192, -0.0636, 0.2053, 0.1349, 0.0616, 0.1503, 0.7983, 0.0202, 0.1323, 0.8207, 0.1186] 559 oC64-H3S-66 oC64 66 [‘gillm’, ‘ll’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘z2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’, ‘x5’, ‘y5’, ‘x6’, ‘y6’, ‘x7’, ‘y7’, ‘z7’] [8.157, 1.00294225818, 0.59212945936] [0.54552, 0.3287, 0.39296, 0.16145, 0.33837, 0.89039, 0.24136, 0.07877, 0.42337, 0.74171, 0.33285, 0.66798, 0.24948] 560 hP4-CuNiSb-164 hP4 164 [‘a’, ‘b’, ‘d’] [‘a’, ‘c/a’] [‘z3’] [4.0482, 1.26777333136] [0.271] 561 hP6-CrFe3NiSn5-183 hP6 183 [‘c’, ‘ab’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’] [5.3175214551, 0.83247442072] [0.0, 0.513, 0.01] 562 hR10-CSi-160 hR10 160 [‘aaaaa’, ‘aaaaa’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘x6’, ‘x7’, ‘x8’, ‘x9’, ‘x10’] [3.09, 12.2653721683] [0.0, 0.13333, 0.4, 0.6, 0.86667, 0.05, 0.18333, 0.45, 0.65, -0.08333] 563 tI20-Sb2TlZn2-79 tI20 79 [‘c’, ‘aa’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [8.6489709127, 0.842525147414] [0.0, 0.4896, 0.337, 0.164, 0.2196, 0.1519, 0.1578, 0.0] 564 hP10-Er3Ru2-176 hP10 176 [‘h’, ‘bc’] [‘a’, ‘c/a’] [‘x3’, ‘y3’] [7.8700439404, 0.50025412961] [0.3847, 0.0915] 565 oC8-PbO-67 oC8 67 [‘a’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘z2’] [5.6124272786, 0.999376380873, 0.8895303257] [0.7642] 566 hP26-Al9Mn3Si-194 hP26 194 [‘hk’, ‘h’, ‘a’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘x4’, ‘z4’] [7.513, 1.03087980833] [0.458, 0.12, 0.201, -0.067] 567 cP60-KO3Sb-201 cP60 201 [‘be’, ‘fh’, ‘g’] [‘a’] [‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’] [9.5599167841] [0.3889, 0.6111, 0.0972, 0.0389, 0.0972, 0.75] 568 hP24-AsNa3-185 hP24 185 [‘c’, ‘abcc’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘z5’] [8.7838, 1.02449964708] [0.2684, 0.2311, 0.3321, 0.25, 0.3153, 0.5863, 0.3518, -0.0769] 569 hP57-F4K2O9Ta4-168 hP57 168 [‘d’, ‘cdddddd’, ‘dd’] [‘a’, ‘c/a’] [‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’, ‘x8’, ‘y8’, ‘z8’, ‘x9’, ‘y9’, ‘z9’, ‘x10’, ‘y10’, ‘z10’] [15.9361426085, 0.244226907628] [0.0, 0.4965, 0.179, 0.555, 0.035, 0.187, 0.007, 0.349, 0.034, 0.018, 0.168, 0.388, 0.01, 0.195, 0.569, 0.02, 0.093, 0.454, 0.539, 0.273, 0.095, 0.555, 0.2634, 0.09, 0.086, 0.0789, 0.4368, 0.071] 570 cF160-AsRb3Se16-203 cF160 203 [‘a’, ‘bc’, ‘eg’] [‘a’] [‘x4’, ‘x5’, ‘y5’, ‘z5’] [16.6600284675] [0.20516, 0.01201, 0.111, 0.42978] 571 hR10-FePSe3-146 hR10 146 [‘aa’, ‘aa’, ‘bb’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [6.2648898445, 3.16041500397] [0.3911, 0.7256, 0.1132, 0.0, 0.1454, -0.1886, 0.474, 0.6151, -0.0128, 0.3247] 572 oP24-Cl2Ga-52 oP24 52 [‘ee’, ‘cd’] [‘a’, ‘b/a’, ‘c/a’] [‘z1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [7.2235008877, 1.34576036547, 1.32098013428] [0.3175, 0.6759, 0.8271, 0.1762, 0.5576, 0.5093, 0.0419, 0.8142] 573 oP48-O3TeTl2-50 oP48 50 [‘mmm’, ‘m’, ‘mm’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’, ‘x6’, ‘y6’, ‘z6’] [11.0940438033, 1.50045069408, 0.472480620154] [0.0515, 0.8152, 0.238, 0.602, 0.5567, 0.315, 0.604, 0.8447, 0.116, 0.61286, 0.66266, 0.2344, 0.11964, 0.66839, 0.2479, 0.63183, 0.00412, 0.2439] 574 tP24-BCTh-95 tP24 95 [‘d’, ‘d’, ‘d’] [‘a’, ‘c/a’] [‘x1’, ‘y1’, ‘z1’, ‘x2’, ‘y2’, ‘z2’, ‘x3’, ‘y3’, ‘z3’] [3.7620082462, 6.71079213192] [0.303, 0.202, -0.019, 0.296, 0.189, -0.08, 0.2975, 0.1983, 0.8205] 575 hP9-CdI2-156 hP9 156 [‘bcc’, ‘aaabbc’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘z3’, ‘z4’, ‘z5’, ‘z6’, ‘z7’, ‘z8’, ‘z9’] [4.239807232, 4.83608490569] [0.0, 0.66667, 0.33333, 0.75, 0.16667, 0.5, 0.08333, 0.41667, 0.83333] 576 mC22-O7Sc,Si2Y]2-12 mC22 12 [‘aij’, ‘h’, ‘i’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y2’, ‘x3’, ‘z3’, ‘x4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.65, 1.29563909774, 0.704661654135, 102.2] [0.30503, 0.38654, 0.22171, 0.22108, -0.08762, 0.23655, 0.15499, 0.71826] 577 mC24-H-15 mC24 15 [‘eeff’] [‘a’, ‘b/a’, ‘c/a’, ‘beta’] [‘y1’, ‘y2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’] [4.939, 0.569143551326, 0.838023891476, 142.47] [0.1012, 0.3684, 0.226, 0.0672, 0.2464, 0.3443, 0.1958, 0.2227] 578 tI20-Cl4Th-88 tI20 88 [‘f’, ‘a’] [‘a’, ‘c/a’] [‘x2’, ‘y2’, ‘z2’] [6.407994829, 2.01685393259] [0.147, 0.017, 0.298] 579 hP36-O2Si-177 hP36 177 [‘jllm’, ‘n’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘x4’, ‘x5’, ‘y5’, ‘z5’] [12.7835, 0.291064262526] [0.61855, 0.39242, 0.79257, 0.44445, 0.52169, 0.86952, 0.16458] 580 oC16-Al2CuIr-67 oC16 67 [‘ag’, ‘b’, ‘g’] [‘a’, ‘b/a’, ‘c/a’] [‘z3’, ‘z4’] [5.0644067238, 1.60320657112, 1.02379259962] [0.3305, 0.8198] 581 oP16-NiTaTe2-53 oP16 53 [‘h’, ‘e’, ‘gh’] [‘a’, ‘b/a’, ‘c/a’] [‘x1’, ‘y2’, ‘y3’, ‘z3’, ‘y4’, ‘z4’] [11.6904618594, 0.282132455361, 0.78890717994] [0.79514, 0.3193, 0.1198, 0.3549, 0.224, 0.7493] 582 tP28-Ba5Bi5In4-104 tP28 104 [‘ac’, ‘ac’, ‘c’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [10.6225961282, 0.84830508475] [0.5, 0.8821, 0.8116, 0.6057, 0.3261, 0.60942, 0.80921, 0.00978, 0.8116, -0.072, 0.1681] 583 tP28-O4Sb2Zn-135 tP28 135 [‘gh’, ‘h’, ‘d’] [‘a’, ‘c/a’] [‘x2’, ‘x3’, ‘y3’, ‘x4’, ‘y4’] [8.4909023894, 0.697208809336] [0.169, 0.114, 0.386, 0.167, 0.175] 584 cI56-Ca3I3P-214 cI56 214 [‘g’, ‘h’, ‘a’] [‘a’] [‘y2’, ‘y3’] [12.31504] [0.108, 0.384] 585 tP32-Ga5Ir3-118 tP32 118 [‘gii’, ‘aceh’] [‘a’, ‘c/a’] [‘z3’, ‘x4’, ‘z5’, ‘x6’, ‘y6’, ‘z6’, ‘x7’, ‘y7’, ‘z7’] [5.8229835854, 2.43860552978] [0.6709, 0.675, 0.5861, 0.73, 0.85, 0.5515, 0.84, 0.8, 0.15] 586 cI52-Fe3Zn10-229 cI52 229 [‘e’, ‘fh’] [‘a’] [‘x1’, ‘x2’, ‘y3’] [8.9822] [0.3538, 0.13505, 0.3045] 587 hP24-AuF3-178 hP24 178 [‘b’, ‘ac’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’] [5.14898393, 3.15789473684] [0.8361, 0.7601, 0.5338, 0.3099, -0.0053] 588 tP32-BaSi-130 tP32 130 [‘cg’, ‘cf’] [‘a’, ‘c/a’] [‘z1’, ‘z2’, ‘x3’, ‘x4’, ‘y4’, ‘z4’] [8.465, 1.94329592439] [0.2271, 0.0095, 0.1482, 0.57997, 0.07997, 0.10688] 589 hP24-Cl3Cr-153 hP24 153 [‘ccc’, ‘bb’] [‘a’, ‘c/a’] [‘x1’, ‘x2’, ‘x3’, ‘y3’, ‘z3’, ‘x4’, ‘y4’, ‘z4’, ‘x5’, ‘y5’, ‘z5’] [6.017, 2.87518697025] [0.1111, 0.4444, 0.1111, 0.2222, 0.09357, 0.4444, 0.8888, 0.09357, 0.77778, 0.55558, 0.09357]
Classes for 3D unit cell¶
-
class
fedorov.Monoclinic[source]¶ A class for constructing a monoclinic unitcell
This class provides method to initialize a monoclinic unitcell
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classmethod
get_lattice_vectors(**user_lattice_params)[source]¶ Initialize a monoclinic unitcell and return lattice vectors [a1, a2, a3].
Parameters: user_lattice_params (float) – unit cell parameters, provide a, b, c, alpha, beta, gamma where applicable Returns: lattice_vectors Return type: np.ndarray
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classmethod
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class
fedorov.Orthorhombic[source]¶ A class for constructing a orthorhombic unitcell.
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classmethod
get_lattice_vectors(**user_lattice_params)[source]¶ Initialize a orthorhombi unitcell and return lattice vectors [a1, a2, a3].
Parameters: user_lattice_params (float) – unit cell parameters, provide a, b, c, alpha, beta, gamma where applicable Returns: lattice_vectors Return type: np.ndarray
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classmethod
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class
fedorov.Rhombohedral[source]¶ A class for constructing a rhombohedral unitcell.
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classmethod
get_lattice_vectors(**user_lattice_params)[source]¶ Initialize a rhombohedral unitcell and return lattice vectors [a1, a2, a3].
Parameters: user_lattice_params (float) – unit cell parameters, provide a, b, c, alpha, beta, gamma where applicable Returns: lattice_vectors Return type: np.ndarray
-
classmethod
Class for 2D crystal initialization¶
This section contains one class that allows user to initialize a 2D crystal structure with different user input.
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class
fedorov.PlaneGroup(plane_group_number=1, print_info=False)[source]¶ A class for plane group symmetry operation.
This class provides method to initialize a crystal unit cell with plane group and Wyckoff possition information.
Parameters: - plane_group_number (int) – Plane group number between 1 and 17.
- print_info (bool) – Print plane group information upon initialization.
All the plane group information was obtained from Bilbao Crystallographic Server
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get_basis_vectors(base_positions, base_type=[], base_quaternions=None, is_complete=False, apply_orientation=False)[source]¶ Get the basis vectors for the defined crystall structure.
Parameters: - base_positions (np.ndarray) – N by 2 np array of the Wyckoff postions
- base_type (list) – a list of string for particle type name
- base_quaternions (np.ndarray) – N by 4 np array of quaternions, default None
- is_complete (bool) – bool value to indicate if the positions are complete postions in a unitcell
- apply_orientations (bool) – bool value to indicate if the space group symmetry should be applied to orientatioin
Returns: basis_vectors
Return type: np.ndarray
Classes for 2D unit cell¶
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class
fedorov.Oblique2D[source]¶ A class for constructing a 2D oblique unitcell
This class provides method to initialize a 2D oblique unitcell
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class
fedorov.Rectangular2D[source]¶ A class for constructing a 2D rectangular unitcell
This class provides method to initialize a 2D rectangular unitcell
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class
fedorov.Hexagonal2D[source]¶ A class for constructing a 2D hexagonal unitcell
This class provides method to initialize a 2D hexagonal unitcell
Class for Point group symmetry operations¶
This section contains one class that allows user to obtain all point group symmetry operations.
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class
fedorov.PointGroup(point_group_number=1, print_info=False)[source]¶ A class to access all point group symmetry operations.
This class provides method to access all point group symmetry operation in both rotational matrix form or quaternion form.
Parameters: - point_group_number (int) – Point group number between 1 and 32.
- print_info (bool) – Print point group information upon initialization.
All the point group information was obtained from Bilbao Crystallographic Server
Some methods for crystal initialization¶
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fedorov.wrap(basis_vectors)[source]¶ Wrap fractional coordinates within a unitcell based on periodic boundary.
Parameters: basis_vectors (np.ndarray) – fractional coordinates for particle positions in N by 3 numpy array Returns: wrapped basis_vectors Return type: np.ndarray
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fedorov.convert_to_box(lattice_vectors)[source]¶ Convert lattice vectors to box parameter: Lx, Ly, Lz, xy, xz, yz.
Parameters: lattice_vectors (np.ndarray) – 3 by 3 numpy array of lattice vectors [a1, a2, a3] Returns: Lx, Ly, Lz, xy, xz, yz Return type: float
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fedorov.convert_to_vectors(Lx, Ly, Lz, xy, xz, yz)[source]¶ Convert box parameter: Lx, Ly, Lz, xy, xz, yz to lattice vectors [a1, a2, a3].
Parameters: - Lx (float) –
- Ly (float) –
- Lz (float) –
- xy (float) –
- xz (float) –
- yz (float) –
Returns: lattice_vectors in form [a1, a2, a3]
Return type: np.ndarray
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fedorov.get_volumn(lattice_vectors)[source]¶ Calculate volume of the unitcell
Parameters: lattice_vectors (np.ndarray) – 3 by 3 numpy array of lattice vectors [a1, a2, a3] Returns: volume Return type: float
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fedorov.fractional_to_cartesian(basis_vectors, lattice_vectors)[source]¶ Convert fractional coordinates to cartesian coordinates.
Parameters: - basis_vectors (np.ndarray) – N by 3 numpy array of basis vectors
- lattice_vectors (np.ndarray) – 3 by 3 numpy array of lattice vectors [a1, a2, a3]
Returns: N by 3 numpy array of cartesiann coordinates
Return type: np.ndarray
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fedorov.translate_to_vector(a=1, b=1, c=1, alpha=1.5707963267948966, beta=1.5707963267948966, gamma=1.5707963267948966)[source]¶ Convert box parameters a, b, c, alpha, beta, gamma to lattice vectors [a1, a2, a3].
Parameters: - a (float) –
- b (float) –
- c (float) –
- alpha (float) –
- beta (float) –
- gamma (float) –
Returns: lattice_vectors
Return type: np.ndarray