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COD_XRD_small_nohc

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train · 1.19k rows

Database stringclasses 1 value	Material ID stringlengths 7 7	Reduced Formula stringlengths 3 16	CIF stringlengths 842 1.72k	Condition Vector stringlengths 195 239
COD	2100551	Cr2O7P2	data_[Cr24P24O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.1776] _cell_length_b [8.4073] _cell_length_c [9.2788] _ce...	[0.749,0.31,0.798,0.67,0.71,0.634,0.525,0.792,0.863,0.704,0.522,0.57,0.675,0.807,0.996,0.993,0.749,0.844,0.748,0.907,1.0,0.535,0.534,0.409,0.4,0.357,0.327,0.299,0.247,0.19,0.164,0.159,0.157,0.156,0.154,0.142,0.14,0.137,0.135,0.13]
COD	2237763	As3Co2LiO10	data_[Li2Co4As6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8300] _cell_length_b [8....	[0.711,0.307,0.617,0.359,0.737,0.667,0.674,0.717,0.396,0.339,0.46,0.817,0.736,0.676,0.508,0.993,0.77,0.723,0.973,0.432,1.0,0.888,0.874,0.804,0.755,0.754,0.496,0.462,0.455,0.4,0.389,0.38,0.376,0.343,0.334,0.319,0.312,0.305,0.304,0.295]
COD	4336635	InO4V	data_[V4In4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7380] _cell_length_b [8.4920] _cell_length_c [6.5820] _cell_...	[0.767,0.42,0.464,0.898,0.524,0.42,0.524,0.346,0.722,0.301,0.448,0.741,0.378,0.786,-100,-100,-100,-100,-100,-100,1.0,0.951,0.751,0.714,0.66,0.247,0.143,0.13,0.12,0.114,0.099,0.077,0.06,0.006,-100,-100,-100,-100,-100,-100]
COD	2238073	H10Li2O8Sn	data_[Li4Sn2H20O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.1028] _cell_length_b [10....	[0.37,0.806,0.423,0.821,0.544,0.706,0.576,0.206,0.212,0.266,0.186,0.426,0.705,0.494,0.344,0.575,0.596,0.339,0.378,0.937,1.0,0.993,0.917,0.897,0.867,0.835,0.715,0.707,0.67,0.668,0.649,0.629,0.623,0.619,0.604,0.594,0.585,0.582,0.578,0.564]
COD	2108017	HO4RbS	data_[Rb8H8S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.3240] _cell_length_b [4.626...	[0.481,0.933,0.513,0.203,0.728,0.821,0.556,0.735,0.155,0.264,0.603,0.336,0.687,0.52,0.988,0.596,0.521,0.481,0.702,0.296,1.0,0.596,0.307,0.217,0.181,0.173,0.163,0.16,0.16,0.134,0.13,0.096,0.09,0.085,0.085,0.082,0.081,0.074,0.072,0.071]
COD	2217287	H6Na3NpO8	data_[Na6Np2H12O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Np 1.3600 1.7500 1.0000 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8166] _cell_length_b [7.7...	[0.368,0.527,0.45,0.522,0.254,0.328,0.658,0.408,0.71,0.587,0.568,0.451,0.207,0.3,0.364,0.545,0.618,0.519,0.275,0.186,1.0,0.906,0.892,0.668,0.616,0.581,0.546,0.535,0.528,0.521,0.516,0.472,0.47,0.468,0.452,0.441,0.437,0.43,0.427,0.423]
COD	4328031	GaO5ScSr2	data_[Sr8Sc4Ga4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.7046] _cell_length_b [15.1...	[0.261,0.534,0.893,0.373,0.533,0.781,0.783,0.885,0.92,0.92,0.945,0.94,0.837,0.917,0.635,0.61,0.737,0.514,0.788,0.508,1.0,0.965,0.779,0.698,0.615,0.303,0.253,0.183,0.183,0.146,0.136,0.091,0.082,0.077,0.066,0.051,0.043,0.041,0.035,0.035]
COD	2020125	Bi2GdLi3	data_[Li3Gd1Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6188] _cell_length_b [4.6188] _cell_length_c [7.3280] _c...	[0.433,0.282,0.553,0.482,0.523,0.784,0.721,0.663,0.368,0.697,0.93,0.818,0.756,0.368,0.578,0.904,0.991,0.743,0.578,0.27,1.0,0.932,0.706,0.697,0.617,0.555,0.553,0.528,0.492,0.468,0.439,0.408,0.393,0.373,0.351,0.321,0.305,0.268,0.261,0.223]
COD	2014117	As2Li2Mo2O12	data_[Li4Mo4As4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.1173] _cell_length_b [8.56...	[0.322,0.239,0.753,0.726,0.715,0.4,0.66,0.535,0.423,0.667,0.649,0.224,0.644,0.818,0.381,0.569,0.646,0.729,0.405,0.621,1.0,0.717,0.63,0.585,0.566,0.543,0.54,0.535,0.533,0.516,0.464,0.448,0.446,0.444,0.431,0.424,0.417,0.416,0.412,0.401]
COD	2012181	ClInO3Te	data_[In4Te4Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.2596] _cell_length_b [6....	[0.284,0.523,0.428,0.293,0.631,0.471,0.757,0.662,0.585,0.436,0.68,0.288,0.51,0.914,0.842,0.639,0.823,0.803,0.98,0.757,1.0,0.936,0.879,0.862,0.807,0.795,0.78,0.778,0.775,0.767,0.681,0.678,0.672,0.617,0.615,0.611,0.598,0.597,0.588,0.577]
COD	2217964	B2Ga2O7Rb2	data_[Rb8Ga8B8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8115] _cell_length_b [7.72...	[0.341,0.295,0.409,0.42,0.308,0.561,0.344,0.47,0.308,0.663,0.687,0.537,0.711,0.764,0.909,0.503,0.666,0.79,0.587,0.499,1.0,0.76,0.745,0.687,0.669,0.506,0.447,0.366,0.352,0.322,0.32,0.319,0.314,0.289,0.272,0.271,0.271,0.268,0.248,0.247]
COD	1560907	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [13.0040] _cell_length_b [8.7260] _cell_length_c [8.9510] _cel...	[0.675,0.477,0.752,0.871,0.582,0.744,0.998,0.714,0.344,0.889,0.673,0.57,0.616,0.219,0.338,0.655,0.471,0.752,0.999,0.974,1.0,0.9,0.845,0.797,0.73,0.672,0.672,0.665,0.612,0.597,0.587,0.553,0.539,0.529,0.497,0.427,0.413,0.401,0.399,0.39]
COD	1560960	NdO14P5	data_[Nd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7600] _cell_length_b [8.9910] _cell_length_c [13.0370] _c...	[0.267,0.461,0.339,0.518,0.627,0.518,0.566,0.467,0.902,0.901,0.648,0.697,0.563,0.377,0.258,0.458,0.671,0.965,0.668,0.663,1.0,0.607,0.567,0.425,0.341,0.33,0.329,0.298,0.293,0.256,0.255,0.255,0.249,0.234,0.23,0.227,0.223,0.222,0.21,0.204]
COD	1560930	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7510] _cell_length_b [8.8940] _cell_length_c [12.8370] _c...	[0.273,0.225,0.469,0.572,0.669,0.524,0.524,0.669,0.479,0.638,0.479,0.706,0.914,0.914,0.658,0.472,0.472,0.897,0.383,0.318,1.0,0.825,0.759,0.728,0.658,0.639,0.63,0.624,0.557,0.542,0.512,0.511,0.506,0.468,0.45,0.435,0.432,0.412,0.39,0.389]
COD	2013356	AgO4Tc	data_[Tc4Ag4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.3026] _cell_length_b [5.3026] _cell_length_c [11.8100] _...	[0.583,0.647,0.825,0.699,0.413,0.922,0.979,0.879,0.757,0.609,0.959,0.648,0.733,0.978,0.755,0.495,0.925,0.978,0.956,0.636,1.0,0.78,0.746,0.731,0.629,0.575,0.522,0.509,0.052,0.051,0.044,0.016,0.01,0.009,0.007,0.005,0.002,0.001,0.001,0.001]
COD	2216822	ILuO	data_[Lu2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8585] _cell_length_b [3.8585] _cell_length_c [9.1890] _cell...	[0.364,0.336,0.523,0.633,0.764,0.675,0.87,0.551,0.855,0.578,0.416,0.435,0.786,0.851,0.698,0.685,0.993,0.912,0.9,0.535,1.0,0.935,0.847,0.546,0.544,0.417,0.399,0.39,0.378,0.342,0.317,0.305,0.303,0.243,0.227,0.204,0.201,0.163,0.148,0.096]
COD	2003130	AlLiO6Si2	data_[Li4Al4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4560] _cell_length_b [8.38...	[0.639,0.325,0.858,0.607,0.945,0.962,0.91,0.809,0.348,0.675,0.325,0.613,0.984,0.852,0.687,0.987,0.827,0.745,0.591,0.593,1.0,0.988,0.807,0.786,0.738,0.717,0.635,0.632,0.627,0.608,0.587,0.573,0.573,0.526,0.525,0.521,0.521,0.515,0.505,0.486]
COD	2011970	H4NO4PZn	data_[Zn8P8H32N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [1...	[0.213,0.213,0.492,0.665,0.431,0.372,0.431,0.213,0.213,0.818,0.926,0.58,0.926,0.629,0.665,0.823,0.901,0.792,0.665,0.838,1.0,0.908,0.801,0.627,0.373,0.351,0.345,0.343,0.295,0.295,0.291,0.287,0.286,0.279,0.253,0.253,0.244,0.24,0.235,0.228]
COD	2229264	B2Mg3O8Ti	data_[Mg6Ti2B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.3013] _cell_length_b [3.1008...	[0.212,0.672,0.812,0.748,0.75,0.637,0.753,0.455,0.786,0.55,0.647,0.848,0.891,0.743,0.334,0.87,0.677,0.682,0.385,0.788,1.0,0.614,0.401,0.311,0.173,0.159,0.157,0.157,0.127,0.125,0.1,0.098,0.076,0.075,0.075,0.074,0.07,0.07,0.067,0.064]
COD	2016782	As3FO12Sr5	data_[Sr10As6O24F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.9900] _cell_length_b [9.9...	[0.344,0.37,0.464,0.228,0.718,0.484,0.993,0.732,0.416,0.553,0.228,0.507,0.114,0.835,0.948,0.605,0.778,0.438,0.922,0.808,1.0,0.559,0.389,0.353,0.298,0.259,0.241,0.226,0.2,0.188,0.187,0.186,0.181,0.174,0.158,0.143,0.136,0.135,0.129,0.129]
COD	2217496	CuH12Na2O14S2	data_[Na4Cu2H24S4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	[0.229,0.346,0.329,0.414,0.503,0.394,0.553,0.236,0.352,0.42,0.644,0.546,0.519,0.564,0.356,0.159,0.708,0.535,0.453,0.515,1.0,0.922,0.899,0.832,0.771,0.71,0.69,0.62,0.564,0.536,0.519,0.494,0.438,0.411,0.401,0.386,0.372,0.362,0.361,0.337]
COD	2104266	O8V4Yb	data_[Yb4V16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7497] _cell_length_b [10.6244] _cell_length_c [10.7070] _...	[0.375,0.574,0.78,0.703,0.701,0.417,0.419,0.59,0.788,0.941,0.593,0.76,0.759,0.974,0.891,0.894,0.897,0.665,0.662,0.995,1.0,0.771,0.655,0.631,0.624,0.593,0.591,0.583,0.58,0.561,0.536,0.519,0.518,0.512,0.506,0.505,0.495,0.482,0.481,0.468]
COD	2012560	AlF6HHg3O2	data_[Al3Hg9O6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2621] _cell_length_b [7.2621...	[0.397,0.564,0.84,0.926,0.684,0.84,0.747,0.835,0.564,0.329,0.431,0.835,0.397,0.713,0.713,0.78,-100,-100,-100,-100,1.0,0.891,0.79,0.765,0.667,0.565,0.149,0.142,0.07,0.069,0.056,0.052,0.052,0.05,0.036,0.007,-100,-100,-100,-100]
COD	2019640	Ge2NaO6Sc	data_[Na4Sc4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.1705] _cell_length_b [9.1...	[0.297,0.423,0.612,0.976,0.761,0.785,0.561,0.558,0.894,0.623,0.722,0.928,0.674,0.898,0.82,0.325,0.924,0.837,0.532,0.924,1.0,0.63,0.629,0.595,0.589,0.459,0.438,0.435,0.426,0.402,0.368,0.363,0.352,0.331,0.329,0.266,0.262,0.259,0.256,0.25]
COD	2106652	F7H12N3Ti	data_[Ti8H96N24F56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [11.9597] _cell_length_b [11....	[0.332,0.332,0.164,0.164,0.236,0.233,0.481,0.289,0.594,0.689,0.475,0.689,0.786,0.563,0.645,0.642,0.642,0.563,0.534,0.782,1.0,0.949,0.874,0.863,0.779,0.776,0.761,0.725,0.536,0.519,0.483,0.364,0.285,0.264,0.262,0.261,0.252,0.226,0.217,0.216]
COD	2206440	H7NO13P3Ti2	data_[Ti8P12H28N4O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a ...	[0.315,0.315,0.375,0.375,0.171,0.705,0.705,0.171,0.588,0.588,0.937,0.696,0.937,0.548,0.548,0.548,0.812,0.812,0.528,0.528,1.0,0.94,0.508,0.501,0.5,0.493,0.491,0.489,0.439,0.435,0.42,0.412,0.41,0.402,0.397,0.397,0.395,0.39,0.379,0.367]
COD	2010930	AsCsO5Ti	data_[Cs8Ti8As8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.4892] _cell_length_b [6...	[0.238,0.702,0.821,0.364,0.606,0.352,0.604,0.372,0.337,0.235,0.473,0.613,0.356,0.907,0.381,0.657,0.672,0.485,0.546,0.978,1.0,0.909,0.909,0.903,0.86,0.785,0.78,0.743,0.734,0.67,0.662,0.625,0.621,0.619,0.582,0.555,0.553,0.547,0.544,0.543]
COD	2012741	H5KO9P2Zn	data_[K4Zn4P8H20O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [1...	[0.518,0.81,0.662,0.431,0.303,0.207,0.756,0.683,0.811,0.311,0.229,0.644,0.935,0.519,0.235,0.644,0.394,0.687,0.647,0.833,1.0,0.668,0.543,0.512,0.46,0.345,0.337,0.322,0.321,0.307,0.272,0.243,0.242,0.23,0.223,0.219,0.204,0.201,0.189,0.186]
COD	2107297	F10RbY3	data_[Rb4Y12F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [8.1976] _cell_length_b [8.1976] _cell_length_c [13.3840] _c...	[0.491,0.296,0.581,0.581,0.535,0.535,0.609,0.903,0.316,0.316,0.593,0.749,0.593,0.749,0.81,0.81,0.844,0.97,0.844,0.97,1.0,0.966,0.811,0.809,0.564,0.55,0.526,0.512,0.446,0.441,0.371,0.337,0.335,0.324,0.281,0.274,0.26,0.255,0.234,0.232]
COD	2021990	H4K2Mn3O16P4	data_[K4Mn6P8H8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [...	[0.35,0.35,0.32,0.899,0.655,0.35,0.512,0.714,0.283,0.381,0.926,0.649,0.432,0.957,0.533,0.516,0.696,0.693,0.805,0.516,1.0,0.978,0.789,0.747,0.629,0.576,0.56,0.524,0.469,0.458,0.447,0.417,0.412,0.407,0.405,0.396,0.386,0.376,0.365,0.36]
COD	2100723	BaGeO3	data_[Ba12Ge12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1895] _cell_length_b [7.6204] _cell_length_c [11.7170] ...	[0.275,0.161,0.324,0.182,0.306,0.318,0.213,0.306,0.405,0.38,0.401,0.338,0.597,0.286,0.431,0.302,0.622,0.564,0.419,0.389,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
COD	2013257	CuH3O7V2	data_[V4Cu2H6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1290] _cell_length_b [5.3070] _...	[0.357,0.685,0.685,0.71,0.498,0.688,0.71,0.626,0.619,0.367,0.32,0.489,0.638,0.611,0.299,0.394,0.663,0.482,0.662,0.47,1.0,0.953,0.894,0.872,0.772,0.759,0.72,0.714,0.607,0.564,0.553,0.538,0.535,0.507,0.5,0.495,0.464,0.462,0.446,0.435]
COD	2241692	CrMo6Na9O24	data_[Na18Cr2Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.6550] _cell_length_b [1...	[0.466,0.626,0.619,0.626,0.251,0.707,0.748,0.734,0.653,0.77,0.401,0.933,0.592,0.347,0.434,0.484,0.745,0.35,0.319,0.266,1.0,0.866,0.708,0.557,0.373,0.322,0.32,0.313,0.304,0.297,0.294,0.277,0.268,0.257,0.257,0.22,0.216,0.216,0.206,0.189]
COD	2228584	Ba2O7P2	data_[Ba8P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2842] _cell_length_b [5.6113] _cell_length_c [13.7960] _cell...	[0.212,0.435,0.431,0.239,0.471,0.37,0.74,0.582,0.388,0.813,0.483,0.68,0.89,0.417,0.788,0.666,0.625,0.776,0.935,0.758,1.0,0.975,0.912,0.898,0.875,0.709,0.604,0.555,0.549,0.535,0.478,0.455,0.434,0.419,0.413,0.377,0.359,0.347,0.344,0.319]
COD	2200911	H4O6P2Sr	data_[Sr2P4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7970] _cell_length_b [7.2060] _cell_length_c [8.0680] _cell_a...	[0.31,0.306,0.316,0.495,0.294,0.365,0.53,0.575,0.258,0.587,0.53,0.387,0.517,0.836,0.566,0.358,0.524,0.771,0.531,0.909,1.0,0.914,0.808,0.748,0.688,0.647,0.601,0.584,0.583,0.564,0.542,0.53,0.468,0.457,0.454,0.447,0.437,0.427,0.426,0.418]
COD	2225403	As12Eu11Zn6	data_[Eu22Zn12As24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [30.3100] _cell_length_b [4.3318] _cell_length_c [11.7740...	[0.178,0.359,0.511,0.318,0.57,0.42,0.515,0.435,0.569,0.823,0.694,0.646,0.551,0.695,0.662,0.682,0.486,0.908,0.251,0.74,1.0,0.375,0.257,0.229,0.159,0.145,0.102,0.098,0.081,0.072,0.07,0.066,0.065,0.061,0.058,0.057,0.055,0.053,0.051,0.051]
COD	2018984	As4Cd5Rb2	data_[Rb8Cd20As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.4320] _cell_length_b [7.5870] _cell_length_c [12.5070]...	[0.656,0.482,0.558,0.445,0.583,0.933,0.72,0.654,0.558,0.839,0.39,0.613,0.579,0.991,0.317,0.445,0.579,0.958,0.859,0.913,1.0,0.811,0.696,0.679,0.563,0.467,0.455,0.45,0.436,0.419,0.401,0.378,0.369,0.362,0.342,0.267,0.262,0.262,0.255,0.252]
COD	2010932	AsCsO5Ti	data_[Cs8Ti8As8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [13.4623] _cell_length_b [6...	[0.238,0.823,0.704,0.365,0.607,0.352,0.338,0.372,0.605,0.235,0.474,0.909,0.674,0.615,0.356,0.534,0.887,0.381,0.294,0.547,1.0,0.929,0.908,0.907,0.864,0.785,0.753,0.744,0.7,0.679,0.673,0.636,0.629,0.628,0.614,0.61,0.603,0.595,0.585,0.583]
COD	2104039	NaO6Si2Ti	data_[Na2Ti2Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2989] _cell_length_b [6.544...	[0.739,0.734,0.625,0.624,0.629,0.826,0.825,0.852,0.857,0.926,0.831,0.785,0.398,0.74,0.735,0.699,0.401,0.682,0.682,0.338,1.0,0.971,0.68,0.674,0.646,0.638,0.635,0.609,0.6,0.568,0.561,0.548,0.548,0.547,0.542,0.535,0.523,0.522,0.497,0.482]
COD	2300448	Al2O3	data_[Al12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [4.7582] _cell_length_b [4.7582] _cell_length_c [12.9897] _cell_angle_alpha [90.0000] _cell_...	[0.801,0.858,0.602,0.989,0.894,0.95,0.961,0.284,0.584,0.633,0.456,0.679,0.482,0.42,0.679,0.584,0.664,0.664,-100,-100,1.0,0.646,0.643,0.477,0.404,0.37,0.267,0.174,0.157,0.135,0.115,0.103,0.046,0.037,0.015,0.011,0.008,0.004,-100,-100]
COD	2019139	Cl3H12NdO6	data_[Nd2H24Cl6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.9850] _cell_length_b [6.556...	[0.411,0.517,0.302,0.519,0.996,0.716,0.526,0.526,0.623,0.289,0.425,0.414,0.289,0.768,0.546,0.636,0.487,0.49,0.849,0.769,1.0,0.717,0.707,0.674,0.66,0.648,0.635,0.624,0.582,0.577,0.563,0.548,0.542,0.525,0.515,0.507,0.504,0.502,0.489,0.479]
COD	2108027	Fe2O3	data_[Fe12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.0358] _cell_length_b [5.0358] _cell_length_c [13.7516] _cell_angle_alpha [90.0000] _cell_...	[0.694,0.483,0.268,0.483,0.55,0.864,0.922,0.694,0.984,0.939,0.773,0.803,0.601,0.368,0.55,0.944,0.984,0.708,0.436,0.483,1.0,0.973,0.638,0.617,0.336,0.299,0.262,0.219,0.216,0.159,0.119,0.118,0.105,0.042,0.035,0.03,0.028,0.024,0.023,0.011]
COD	1560921	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [13.0000] _cell_length_b [8.7040] _cell_length_c [8.9560] _cel...	[0.273,0.318,0.417,0.677,0.713,0.22,0.477,0.447,0.752,0.872,0.583,0.715,0.745,0.892,0.673,0.344,0.268,0.487,0.219,0.571,1.0,0.783,0.678,0.559,0.542,0.507,0.488,0.485,0.445,0.426,0.39,0.37,0.344,0.339,0.321,0.308,0.291,0.282,0.28,0.279]
COD	2208744	F7K2Ta	data_[K8Ta4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.8155] _cell_length_b [5.8212] _cell_length_c [12.0041] _cell...	[0.588,0.236,0.201,0.341,0.534,0.366,0.575,0.331,0.548,0.525,0.389,0.63,0.317,0.833,0.745,0.556,0.129,0.784,0.858,0.801,1.0,0.927,0.814,0.805,0.733,0.73,0.686,0.663,0.628,0.617,0.609,0.568,0.553,0.535,0.525,0.487,0.477,0.462,0.448,0.442]
COD	2018253	H8NO11RbTe4	data_[Rb8Te32N8O88] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [25.0562] _cell_length_b [6.64...	[0.306,0.817,0.219,0.318,0.494,0.516,0.623,0.549,0.992,0.972,0.241,0.672,0.931,0.69,0.291,0.821,0.29,0.639,0.408,0.811,1.0,0.977,0.874,0.687,0.631,0.531,0.417,0.386,0.377,0.358,0.338,0.336,0.335,0.312,0.308,0.296,0.293,0.282,0.256,0.253]
COD	2232233	B5H2KO9	data_[K4B20H8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6690] _cell_length_b [9.0445]...	[0.343,0.373,0.739,0.37,0.417,0.424,0.617,0.609,0.472,0.342,0.636,0.594,0.392,0.237,0.447,0.41,0.375,0.776,0.529,0.909,1.0,0.807,0.674,0.652,0.547,0.499,0.459,0.445,0.416,0.403,0.359,0.356,0.351,0.348,0.325,0.313,0.306,0.289,0.284,0.277]
COD	2014617	ClLiO2	data_[Li4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/ncm] _cell_length_a [4.7223] _cell_length_b [4.7223] _cell_length_c [10.2980] ...	[0.611,0.284,0.296,0.749,0.778,0.626,0.417,0.355,0.973,0.83,0.387,0.443,0.467,0.905,0.722,0.886,0.312,0.817,0.516,0.486,1.0,0.93,0.866,0.502,0.41,0.353,0.346,0.317,0.299,0.297,0.279,0.275,0.264,0.261,0.203,0.19,0.175,0.128,0.12,0.113]
COD	2015084	As3CsGaH5O12	data_[Cs4Ga4As12H20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length...	[0.378,0.534,0.737,0.418,0.694,0.548,0.447,0.99,0.675,0.893,0.682,0.51,0.453,0.965,0.921,0.563,0.287,0.894,0.679,0.872,1.0,0.992,0.973,0.851,0.822,0.726,0.569,0.541,0.529,0.52,0.504,0.474,0.469,0.465,0.463,0.421,0.406,0.379,0.361,0.338]
COD	2213127	Cl5Cs3Zn	data_[Cs12Zn4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [9.2421] _cell_length_b [9.2421] _cell_length_c [14.4928...	[0.808,0.559,0.876,0.686,0.411,0.44,0.653,0.952,0.469,0.632,0.727,0.882,0.881,0.949,0.676,0.97,0.421,0.752,0.894,0.911,1.0,0.924,0.813,0.797,0.791,0.789,0.767,0.755,0.752,0.694,0.639,0.596,0.595,0.569,0.474,0.452,0.437,0.394,0.358,0.326]
COD	2012692	Nb2PRbS10	data_[Rb2Nb4P2S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [7.1080] _cell_length_b [7.5290] ...	[0.364,0.601,0.737,0.262,0.904,0.309,0.196,0.752,0.145,0.468,0.468,0.443,0.453,0.856,0.623,0.64,0.618,0.468,0.657,0.655,1.0,0.712,0.659,0.629,0.614,0.511,0.495,0.479,0.463,0.44,0.438,0.4,0.385,0.375,0.37,0.366,0.365,0.36,0.357,0.319]
COD	2312481	BrCoH15N7O5	data_[Co4H60Br4N28O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a...	[0.546,0.203,0.588,0.412,0.315,0.275,0.263,0.121,0.243,0.409,0.634,0.333,0.461,0.702,0.894,0.709,0.564,0.357,0.945,0.738,1.0,0.96,0.952,0.499,0.488,0.426,0.395,0.371,0.322,0.306,0.284,0.275,0.25,0.245,0.236,0.222,0.218,0.194,0.191,0.19]
COD	2239823	Hg2O4S	data_[Hg4S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.2771] _cell_length_b [4.4290] _cell_length_c [8.3596] _cell_a...	[0.288,0.699,0.515,0.747,0.236,0.157,0.481,0.677,0.769,0.481,0.452,0.543,0.72,0.702,0.882,0.326,0.907,0.747,0.535,0.788,1.0,0.899,0.716,0.677,0.675,0.654,0.618,0.616,0.572,0.544,0.524,0.522,0.514,0.508,0.489,0.485,0.421,0.415,0.387,0.382]
COD	2108489	CaCu6O18P4Rb2	data_[Rb4Ca2Cu12P8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a ...	[0.237,0.354,0.791,0.482,0.556,0.669,0.833,0.37,0.714,0.506,0.736,0.506,0.739,0.477,0.37,0.833,0.738,0.639,0.518,0.918,1.0,0.976,0.951,0.7,0.487,0.443,0.418,0.384,0.352,0.341,0.319,0.296,0.263,0.256,0.238,0.215,0.202,0.202,0.2,0.194]
COD	2211811	Al10O20SiSr3	data_[Sr6Al20Si2O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1438] _cell_length_b [11...	[0.527,0.983,0.417,0.903,0.701,0.95,0.424,0.784,0.433,0.811,0.446,0.688,0.587,0.891,0.774,0.908,0.544,0.628,0.341,0.341,1.0,0.892,0.783,0.747,0.701,0.658,0.628,0.607,0.58,0.576,0.573,0.563,0.541,0.536,0.534,0.524,0.521,0.516,0.514,0.496]
COD	1560952	NdO14P5	data_[Nd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7640] _cell_length_b [8.9900] _cell_length_c [13.0340] _c...	[0.267,0.462,0.273,0.339,0.567,0.342,0.27,0.563,0.519,0.903,0.627,0.225,0.668,0.648,0.662,0.901,0.467,0.671,0.881,0.662,1.0,0.72,0.573,0.557,0.482,0.47,0.444,0.42,0.409,0.349,0.348,0.339,0.33,0.32,0.319,0.312,0.287,0.283,0.282,0.28]
COD	1560883	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [12.9580] _cell_length_b [8.7230] _cell_length_c [8.9210] _cel...	[0.273,0.417,0.676,0.478,0.449,0.221,0.711,0.753,0.745,0.872,0.583,0.89,0.999,0.345,0.715,0.486,0.219,0.572,0.339,0.507,1.0,0.739,0.572,0.556,0.551,0.532,0.532,0.447,0.43,0.416,0.368,0.352,0.34,0.335,0.334,0.317,0.294,0.287,0.285,0.247]
COD	2007633	CsO2Sb	data_[Cs4Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.1023] _cell_length_b [9.7724] _cell_length_c [5.5763] _cell...	[0.353,0.429,0.418,0.799,0.422,0.892,0.678,0.793,0.449,0.641,0.902,0.754,0.951,0.765,0.817,0.927,0.738,0.669,0.808,0.738,1.0,0.791,0.722,0.691,0.683,0.556,0.532,0.526,0.5,0.454,0.444,0.405,0.403,0.399,0.393,0.382,0.374,0.367,0.28,0.257]
COD	2236696	CaH2O8Si2Zn2	data_[Ca4Zn8Si8H8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Aea2] _cell_length_a...	[0.83,0.85,0.85,0.425,0.425,0.65,0.425,0.425,0.655,0.655,0.511,0.511,0.634,0.634,0.672,0.672,0.83,0.634,0.634,0.511,1.0,0.946,0.929,0.704,0.677,0.649,0.54,0.537,0.491,0.49,0.471,0.464,0.46,0.443,0.35,0.325,0.253,0.233,0.223,0.22]
COD	2228059	Br10Ta2	data_[Ta12Br60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4330] _cell_length_b [18.7750] _cell_length_c [6.2034] _cell_angle_alpha [90.0000] _ce...	[0.773,0.629,0.293,0.642,0.622,0.634,0.657,0.146,0.831,0.491,0.293,0.329,0.665,0.768,0.454,0.871,0.898,0.666,0.187,0.445,1.0,0.971,0.588,0.569,0.546,0.447,0.412,0.271,0.251,0.235,0.225,0.176,0.174,0.143,0.12,0.12,0.118,0.113,0.112,0.111]
COD	2216715	Ba3Cr2O8	data_[Ba9Cr6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.7450] _cell_length_b [5.7450] _cell_length_c [21.3883] _ce...	[0.54,0.707,0.633,0.63,0.785,0.679,0.404,0.373,0.857,0.95,0.42,0.782,0.305,0.685,0.898,0.668,-100,-100,-100,-100,1.0,0.942,0.524,0.187,0.093,0.069,0.038,0.033,0.03,0.027,0.01,0.005,0.005,0.002,0.0,0.0,-100,-100,-100,-100]
COD	2107522	O3PbTi	data_[Ti1Pb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9043] _cell_length_b [3.9043] _cell_length_c [4.1407] _cell...	[0.754,0.73,0.636,0.616,0.636,0.73,0.616,0.807,0.936,0.852,0.858,0.807,0.852,0.936,0.754,0.903,0.783,0.903,0.754,0.958,1.0,0.953,0.943,0.922,0.919,0.877,0.872,0.841,0.806,0.777,0.771,0.768,0.76,0.717,0.684,0.592,0.576,0.567,0.565,0.559]
COD	4328658	Cu2S4SnZn	data_[Zn2Cu4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.4342] _cell_length_b [5.4342...	[0.9,0.848,0.592,0.875,0.623,0.849,0.684,0.654,0.654,0.769,0.875,0.9,0.411,0.316,0.624,0.692,0.499,0.748,0.568,0.421,1.0,0.783,0.704,0.641,0.636,0.632,0.579,0.53,0.419,0.419,0.384,0.314,0.296,0.295,0.269,0.091,0.089,0.085,0.085,0.084]
COD	2011157	H2K2O10Si3Ti	data_[K8Ti4Si12H8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_len...	[0.337,0.342,0.641,0.605,0.844,0.351,0.351,0.309,0.632,0.567,0.33,0.514,0.336,0.514,0.851,0.621,0.467,0.509,0.566,0.566,1.0,0.615,0.556,0.41,0.365,0.356,0.339,0.336,0.296,0.268,0.258,0.251,0.247,0.244,0.233,0.232,0.221,0.214,0.21,0.21]
COD	1560890	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7160] _cell_length_b [8.9270] _cell_length_c [12.9620] _c...	[0.269,0.273,0.273,0.342,0.342,0.569,0.46,0.522,0.226,0.67,0.522,0.569,0.464,0.669,0.669,0.631,0.91,0.478,0.67,0.478,1.0,0.837,0.766,0.753,0.635,0.602,0.568,0.567,0.542,0.529,0.514,0.508,0.488,0.482,0.455,0.452,0.42,0.406,0.402,0.384]
COD	2243893	H12LiNa3O14S2	data_[Na18Li6H72S12O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a...	[0.813,0.724,0.698,0.673,0.842,0.362,0.464,0.452,0.422,0.738,0.945,0.661,0.92,0.798,0.947,0.928,0.903,0.657,0.515,0.719,1.0,0.931,0.907,0.868,0.852,0.612,0.583,0.558,0.405,0.395,0.377,0.352,0.329,0.321,0.233,0.218,0.216,0.21,0.205,0.195]
COD	2012092	C4AgK3N4S4	data_[K12Ag4C16S16N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_...	[0.262,0.31,0.355,0.544,0.229,0.34,0.309,0.625,0.86,0.141,0.303,0.814,0.531,0.526,0.544,0.323,0.559,0.72,0.668,0.71,1.0,0.779,0.635,0.585,0.496,0.49,0.443,0.422,0.421,0.39,0.385,0.377,0.377,0.375,0.349,0.347,0.327,0.326,0.326,0.318]
COD	2105141	CCu2O5	data_[Cu8C4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.1155] _cell_length_b [12.0064] _cell_length_c [9.2295] _ce...	[0.669,0.669,0.196,0.196,0.196,0.196,0.73,0.73,0.196,0.196,0.196,0.669,0.669,0.666,0.693,0.693,0.666,0.813,0.813,0.666,1.0,0.996,0.686,0.685,0.684,0.68,0.556,0.554,0.512,0.507,0.502,0.416,0.414,0.375,0.373,0.362,0.361,0.345,0.337,0.278]
COD	2232654	BrOPr	data_[Pr2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0671] _cell_length_b [4.0671] _cell_length_c [7.4669] _ce...	[0.361,0.495,0.345,0.72,0.625,0.655,0.818,0.826,0.542,0.85,0.6,0.757,0.942,0.946,0.806,0.439,0.991,0.537,0.896,0.265,1.0,0.879,0.788,0.57,0.552,0.435,0.399,0.395,0.377,0.31,0.261,0.26,0.204,0.192,0.171,0.139,0.129,0.109,0.105,0.072]
COD	2202676	Cu2H12N8O10	data_[Cu8H48N32O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1677] _cell_length_b [8.571...	[0.37,0.516,0.498,0.777,0.665,0.159,0.717,0.31,0.931,0.753,0.54,0.69,0.612,0.286,0.667,0.943,0.564,0.615,0.669,0.216,1.0,0.707,0.686,0.576,0.511,0.391,0.385,0.308,0.248,0.235,0.227,0.203,0.2,0.197,0.192,0.182,0.178,0.174,0.173,0.166]
COD	2210014	Ir3MgSi7	data_[Mg6Si42Ir18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [7.5232] _cell_length_b [7.5232] _cell_length_c [19.9590] ...	[0.487,0.95,0.978,0.955,0.579,0.962,0.868,0.408,0.698,0.901,0.945,0.931,0.89,0.636,0.915,0.598,0.291,0.599,0.624,0.676,1.0,0.984,0.865,0.765,0.719,0.422,0.239,0.206,0.067,0.065,0.047,0.036,0.027,0.019,0.008,0.006,0.005,0.002,0.002,0.001]
COD	2300639	FFeO3Se	data_[Fe4Se4O12F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9560] _cell_length_b [5.20...	[0.281,0.314,0.568,0.651,0.612,0.532,0.393,0.796,0.277,0.392,0.435,0.385,0.449,0.668,0.297,0.808,0.605,0.309,0.687,0.414,1.0,0.757,0.639,0.631,0.618,0.569,0.559,0.528,0.493,0.457,0.392,0.377,0.376,0.372,0.354,0.354,0.336,0.306,0.282,0.255]
COD	2104215	B6Ce	data_[Ce1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1429] _cell_length_b [4.1429] _cell_length_c [4.1429] _cell_angle_alpha [90.0000] _cell_an...	[0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.417,0.417,0.417,0.417,0.417,0.417,0.417,0.485,0.485,0.485,0.485,0.485,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.983,0.983,0.983,0.982,0.982,0.982,0.982,0.968,0.968,0.968,0.968,0.968]
COD	2215686	Ca9CrO28P7	data_[Ca54Cr6P42O168] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3c] _cell_length_a [10.3272] _cell_length_b [10....	[0.829,0.97,0.605,0.601,0.725,0.579,0.714,0.559,0.895,0.635,0.973,0.884,0.899,0.745,0.885,0.648,0.758,0.591,0.343,0.294,1.0,0.963,0.875,0.264,0.24,0.229,0.228,0.227,0.222,0.214,0.155,0.146,0.141,0.134,0.132,0.124,0.104,0.096,0.094,0.089]
COD	2022887	CsI4	data_[Cs4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2978] _cell_length_b [8.4056] _cell_length_c [10.0857] _cell_angle_alpha [90.0000] _cell...	[0.504,0.436,0.627,0.415,0.465,0.787,0.852,0.894,0.758,0.673,0.749,0.865,0.82,0.397,0.832,0.714,0.797,0.729,0.611,0.857,1.0,0.917,0.662,0.632,0.606,0.487,0.483,0.463,0.455,0.448,0.429,0.419,0.403,0.393,0.39,0.39,0.386,0.377,0.335,0.302]
COD	2015030	As2HInO8Pb	data_[In4As8Pb4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.9550] _cell_length_b [8....	[0.313,0.268,0.341,0.38,0.418,0.607,0.508,0.403,0.545,0.664,0.632,0.481,0.673,0.609,0.876,0.537,0.302,0.527,0.671,0.659,1.0,0.902,0.859,0.696,0.442,0.436,0.435,0.375,0.365,0.311,0.302,0.282,0.278,0.277,0.271,0.266,0.256,0.256,0.248,0.247]
COD	4117452	N2Np	data_[Np4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.3236] _cell_length_b [5.3236] _cell_length_c [5.3236] _cell_angle_alpha [90.0000] _cell_an...	[0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5]
COD	4329321	InO4Ta	data_[Ta2In2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [4.8303] _cell_length_b [5.7751] _cell_length_c [5.1571] _cell...	[0.546,0.546,0.333,0.333,0.637,0.344,0.74,0.881,0.612,0.605,0.666,0.74,0.839,0.612,0.413,0.854,0.7,0.7,0.854,0.605,1.0,0.89,0.837,0.819,0.778,0.753,0.681,0.679,0.653,0.637,0.617,0.607,0.598,0.587,0.58,0.573,0.572,0.558,0.555,0.536]
COD	2236704	DyNi3	data_[Dy9Ni27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9660] _cell_length_b [4.9660] _cell_length_c [24.3700] _cell_angle_alpha [90.0000] _cell...	[0.468,0.63,0.735,0.634,0.899,0.421,0.771,0.652,0.722,0.772,0.367,0.307,0.914,0.634,0.986,-100,-100,-100,-100,-100,1.0,0.985,0.575,0.288,0.284,0.053,0.052,0.02,0.01,0.008,0.007,0.005,0.004,0.003,0.001,-100,-100,-100,-100,-100]
COD	2230972	Ag2Se	data_[Ag8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.3359] _cell_length_b [7.0700] _cell_length_c [7.7740] _cell_angle_alpha [90.0000] _...	[0.481,0.385,0.385,0.371,0.371,0.499,0.444,0.41,0.473,0.473,0.802,0.539,0.519,0.363,0.343,0.636,0.878,0.485,0.878,0.85,1.0,0.975,0.961,0.85,0.817,0.814,0.813,0.676,0.47,0.462,0.431,0.401,0.395,0.393,0.342,0.339,0.328,0.326,0.321,0.317]
COD	4328598	N3Th2	data_[Th2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8855] _cell_length_b [3.8855] _cell_length_c [6.1846] _cell_angle_alpha [90.0000] _cell_an...	[0.159,0.159,0.294,0.294,0.321,0.321,0.336,0.336,0.336,0.336,0.439,0.439,0.439,0.439,0.488,0.488,0.519,0.519,0.546,0.546,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
COD	2021029	Cl4Zr	data_[Zr4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.2389] _cell_length_b [7.3667] _cell_length_c [11.9735] _cell_angle_alpha [90.0000] _ce...	[0.559,0.549,0.688,0.688,0.164,0.164,0.359,0.359,0.354,0.354,0.402,0.402,0.406,0.406,0.528,0.931,0.532,0.528,0.931,0.532,1.0,0.718,0.668,0.658,0.562,0.561,0.481,0.476,0.443,0.441,0.435,0.433,0.4,0.399,0.315,0.313,0.309,0.307,0.307,0.306]
COD	2020274	Al14Gd3Ni7	data_[Gd9Al42Ni21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [17.9660] _cell_length_b [17.9660] _cell_length_c [4.0448...	[0.126,0.254,0.384,0.585,0.528,0.356,0.435,0.491,0.384,0.932,0.827,0.783,0.646,0.577,0.858,0.856,0.459,0.979,0.667,0.518,1.0,0.394,0.131,0.129,0.127,0.12,0.11,0.108,0.082,0.071,0.071,0.064,0.063,0.062,0.061,0.059,0.058,0.056,0.056,0.056]
COD	2104056	S5SnTb2	data_[Tb4Sn2S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.7170] _cell_length_b [11.2460] _cell_length_c [3.8056] _ce...	[0.175,0.531,0.471,0.818,0.947,0.604,0.353,0.842,0.562,0.731,0.531,0.505,0.971,0.271,0.48,0.661,0.303,0.915,0.85,0.782,1.0,0.533,0.524,0.519,0.518,0.447,0.389,0.367,0.355,0.35,0.345,0.344,0.337,0.265,0.216,0.2,0.187,0.174,0.172,0.171]
COD	2108548	F7Rb2Ta	data_[Rb4Ta2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.9118] _cell_length_b [5.9118] _cell_length_c [10.6173] _...	[0.481,0.301,0.336,0.698,0.504,0.236,0.473,0.576,0.616,0.327,0.788,0.878,0.474,0.627,0.441,0.792,0.622,0.191,0.716,0.375,1.0,0.744,0.726,0.567,0.526,0.489,0.467,0.403,0.396,0.373,0.366,0.335,0.324,0.322,0.301,0.291,0.29,0.285,0.284,0.284]
COD	1560892	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [13.0030] _cell_length_b [8.7370] _cell_length_c [8.9450] _cel...	[0.71,0.476,0.22,0.752,0.87,0.997,0.743,0.673,0.888,0.219,0.344,0.616,0.57,0.268,0.485,0.338,0.399,0.506,0.579,0.843,1.0,0.867,0.838,0.715,0.681,0.621,0.587,0.583,0.522,0.517,0.466,0.455,0.437,0.435,0.408,0.407,0.392,0.378,0.373,0.336]
COD	2312686	AlBa2O5Y	data_[Ba4Y2Al2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2333] _cell_length_b [6.02...	[0.308,0.636,0.364,0.582,0.45,0.634,0.397,0.45,0.764,0.842,0.903,0.682,0.634,0.618,0.938,0.683,0.804,0.804,0.363,0.938,1.0,0.8,0.737,0.55,0.467,0.462,0.407,0.353,0.353,0.322,0.301,0.294,0.261,0.256,0.247,0.242,0.21,0.208,0.201,0.188]
COD	2200398	H7NO8P2Zn	data_[Zn4P8H28N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a ...	[0.298,0.272,0.477,0.639,0.569,0.257,0.409,0.396,0.656,0.26,0.416,0.84,0.717,0.212,0.401,0.557,0.463,0.369,0.694,0.346,1.0,0.84,0.568,0.563,0.553,0.485,0.478,0.411,0.386,0.383,0.368,0.361,0.351,0.351,0.347,0.325,0.309,0.305,0.287,0.274]
COD	2104455	BaF4Zn	data_[Ba4Zn4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2037] _cell_length_b [14.5727] _cell_length_c [5.8482] _...	[0.271,0.271,0.556,0.556,0.707,0.498,0.644,0.769,0.769,0.356,0.614,0.298,0.722,0.681,0.722,0.902,0.89,0.644,0.843,0.843,1.0,0.996,0.933,0.931,0.918,0.902,0.898,0.892,0.885,0.845,0.845,0.845,0.841,0.839,0.835,0.813,0.8,0.799,0.774,0.771]
COD	2243958	B2PrRh3	data_[Pr1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4676] _cell_length_b [5.4676] _cell_length_c [3.1084] _ce...	[0.422,0.422,0.762,0.902,0.662,0.364,0.879,0.798,0.902,0.208,0.567,0.798,0.649,0.536,0.649,0.844,0.208,0.567,0.737,0.981,1.0,0.606,0.475,0.431,0.29,0.283,0.187,0.184,0.182,0.166,0.13,0.089,0.029,0.016,0.009,0.008,0.005,0.004,0.003,0.002]
COD	1560830	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7200] _cell_length_b [8.8880] _cell_length_c [12.9100] _c...	[0.27,0.275,0.341,0.272,0.344,0.466,0.673,0.572,0.569,0.525,0.523,0.46,0.667,0.634,0.667,0.472,0.915,0.705,0.675,0.914,1.0,0.708,0.617,0.558,0.52,0.474,0.47,0.458,0.447,0.447,0.441,0.393,0.384,0.355,0.338,0.329,0.32,0.317,0.313,0.302]
COD	2225831	ErMo2NaO8	data_[Na2Er2Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Er 1.2400 1.7500 1.0300 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [5.1816] _cell_length_b [5....	[0.669,0.609,0.857,0.424,0.908,0.735,0.95,0.632,0.791,0.511,0.676,0.778,0.759,0.667,0.99,0.326,0.984,0.968,-100,-100,1.0,0.997,0.649,0.495,0.481,0.449,0.435,0.028,0.026,0.011,0.009,0.007,0.004,0.003,0.003,0.002,0.001,0.0,-100,-100]
COD	2202360	Cs4Ge2S8	data_[Cs8Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7210] _cell_length_b [7.3640] _cell_length_c [9.8200] _ce...	[0.277,0.568,0.548,0.319,0.647,0.643,0.338,0.834,0.696,0.445,0.839,0.846,0.823,0.615,0.238,0.313,0.55,0.998,0.606,0.634,1.0,0.941,0.887,0.682,0.538,0.487,0.472,0.452,0.337,0.337,0.331,0.325,0.321,0.304,0.301,0.3,0.29,0.27,0.265,0.255]
COD	4105347	CuInSe2	data_[In4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7876] _cell_length_b [5.7876] _cell_length_c [11.6045] _...	[0.296,0.296,0.17,0.17,0.308,0.308,0.385,0.385,0.422,0.422,0.466,0.466,0.491,0.491,0.588,0.588,0.61,0.61,0.663,0.663,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
COD	2202735	Ce2K5NaO24S6	data_[K10Na2Ce4S12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ce 1.1200 1.8500 1.0800 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a...	[0.423,0.831,0.57,0.685,0.563,0.3,0.911,0.372,0.893,0.651,0.477,0.759,0.772,0.619,0.539,0.475,0.702,0.932,0.364,0.483,1.0,0.728,0.667,0.65,0.557,0.538,0.522,0.475,0.472,0.447,0.379,0.368,0.358,0.356,0.323,0.316,0.306,0.302,0.284,0.277]
COD	2209032	Br4H22O12Sc2	data_[Sc2H22Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4120] _cell_length_b [8.3680...	[0.259,0.417,0.546,0.237,0.245,0.465,0.357,0.384,0.37,0.483,0.457,0.268,0.665,0.539,0.33,0.683,0.377,0.587,0.466,0.321,1.0,0.938,0.927,0.764,0.748,0.702,0.653,0.608,0.557,0.551,0.537,0.527,0.518,0.51,0.501,0.496,0.495,0.484,0.42,0.414]
COD	2242020	Cl2K5NaO12S4	data_[K20Na4S16Cl8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/n] _cell_length_a...	[0.329,0.684,0.374,0.374,0.424,0.424,0.495,0.495,0.309,0.309,0.8,0.8,0.29,0.471,0.329,0.777,0.684,0.906,0.906,0.71,1.0,0.54,0.456,0.454,0.28,0.279,0.211,0.208,0.206,0.202,0.2,0.195,0.194,0.187,0.179,0.17,0.159,0.144,0.142,0.14]
COD	2206809	Au2I6Rb2	data_[Rb4Au4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5942] _cell_length_b [7.9320] _cell_length_c [8.7250] _ce...	[0.336,0.62,0.466,0.533,0.709,0.62,0.709,0.463,0.512,0.633,0.761,0.81,0.847,0.902,0.645,0.603,0.34,0.167,0.758,0.699,1.0,0.964,0.947,0.931,0.814,0.742,0.691,0.601,0.599,0.587,0.572,0.558,0.555,0.547,0.541,0.537,0.529,0.529,0.527,0.519]
COD	1560908	GdO14P5	data_[Gd4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [13.0090] _cell_length_b [8.7200] _cell_length_c [8.9540] _cel...	[0.273,0.317,0.676,0.711,0.477,0.752,0.871,0.582,0.999,0.673,0.714,0.268,0.744,0.344,0.219,0.89,0.486,0.57,0.338,0.616,1.0,0.855,0.595,0.591,0.555,0.524,0.452,0.417,0.378,0.377,0.367,0.358,0.356,0.354,0.342,0.338,0.298,0.297,0.296,0.277]
COD	2011050	C4Cl2O3	data_[C32Cl16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.2558] _cell_length_b [13.0057] _cell_length_c [10.6397] _c...	[0.304,0.487,0.374,0.478,0.341,0.629,0.626,0.379,0.37,0.328,0.2,0.731,0.689,0.978,0.619,0.71,0.561,0.512,0.696,0.807,1.0,0.287,0.234,0.228,0.219,0.214,0.21,0.201,0.175,0.149,0.146,0.133,0.115,0.108,0.107,0.105,0.101,0.1,0.097,0.083]
COD	3500067	AlCl3H12O6	data_[Al6H72Cl18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.8359] _cell_length_b [11....	[0.813,0.804,0.751,0.909,0.893,0.49,0.679,0.758,0.49,0.385,0.425,0.95,0.55,0.459,0.826,0.301,0.931,0.826,0.268,0.549,1.0,0.695,0.573,0.569,0.507,0.489,0.299,0.294,0.283,0.255,0.232,0.215,0.203,0.161,0.126,0.121,0.117,0.112,0.089,0.071]

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