c-bone/MPTS-52_clean · Datasets at Hugging Face

Database stringclasses 1 value	Material ID stringlengths 4 10	Reduced Formula stringlengths 1 21	CIF stringlengths 763 2.95k
MPTS-52	mp-2258	Cu3Au	data_[Cu3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7739] _cell_length_b [3.7739] _cell_length_c [3.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cu3Au] _chemical_formula_sum '[Cu3 Au1]' _cell_volume [53.7497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 3 0.0000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-5504	BaCO3	data_[Ba4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5957] _cell_length_b [5.3777] _cell_length_c [9.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaCO3] _chemical_formula_sum '[Ba4 C4 O12]' _cell_volume [319.7114] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2458 0.7500 0.5837 1.0 C C1 4 0.0784 0.7500 0.2439 1.0 O O2 8 0.0789 0.5402 0.3163 1.0 O O3 4 0.0852 0.7500 0.0995 1.0 ]
MPTS-52	mp-1968	La2O3	data_[La2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9383] _cell_length_b [3.9383] _cell_length_c [6.1803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2O3] _chemical_formula_sum '[La2 O3]' _cell_volume [83.0169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.2471 1.0 O O1 2 0.3333 0.6667 0.6454 1.0 O O2 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-10598	CuSn	data_[Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1754] _cell_length_b [4.1754] _cell_length_c [5.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuSn] _chemical_formula_sum '[Cu2 Sn2]' _cell_volume [76.9531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 Sn Sn1 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52	mp-647606	Cu3SbS3	data_[Cu24Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.0873] _cell_length_b [10.0873] _cell_length_c [10.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Cu3SbS3] _chemical_formula_sum '[Cu24 Sb8 S24]' _cell_volume [1026.4242] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 12 0.0000 0.0000 0.1841 1.0 Cu Cu1 12 0.0000 0.2500 0.5000 1.0 Sb Sb2 8 0.2250 0.2250 0.7750 1.0 S S3 24 0.1128 0.1128 0.3581 1.0 ]
MPTS-52	mp-505782	Cs2SO4	data_[Cs8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4250] _cell_length_b [6.3542] _cell_length_c [11.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs2SO4] _chemical_formula_sum '[Cs8 S4 O16]' _cell_volume [596.0558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0083 0.7500 0.3030 1.0 Cs Cs1 4 0.1774 0.2500 0.0888 1.0 S S2 4 0.2456 0.2500 0.4165 1.0 O O3 8 0.1945 0.5571 0.8534 1.0 O O4 4 0.0680 0.2500 0.4151 1.0 O O5 4 0.1950 0.7500 0.0436 1.0 ]
MPTS-52	mp-547864	CdCO3	data_[Cd3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0350] _cell_length_b [6.0350] _cell_length_c [6.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdCO3] _chemical_formula_sum '[Cd3 C3 O9]' _cell_volume [212.2667] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1.0 C C1 3 0.0000 0.0000 0.5000 1.0 O O2 9 0.0000 0.5000 0.5000 1.0 ]
MPTS-52	mp-1391	Ag2F	data_[Ag2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0573] _cell_length_b [3.0573] _cell_length_c [5.7949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ag2F] _chemical_formula_sum '[Ag2 F1]' _cell_volume [46.9075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.3333 0.6667 0.6926 1.0 F F1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-7846	Zn3P2	data_[Zn6P4] 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 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.7163] _cell_length_b [5.7163] _cell_length_c [5.7163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Zn3P2] _chemical_formula_sum '[Zn6 P4]' _cell_volume [186.7868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 6 0.0000 0.0000 0.5000 1.0 P P1 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52	mp-22309	CoSe2	data_[Co4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.8426] _cell_length_b [5.8426] _cell_length_c [5.8426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CoSe2] _chemical_formula_sum '[Co4 Se8]' _cell_volume [199.4416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1268 0.6268 0.8732 1.0 ]
MPTS-52	mp-568544	CsCdCl3	data_[Cs1Cd1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3298] _cell_length_b [5.3298] _cell_length_c [5.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdCl3] _chemical_formula_sum '[Cs1 Cd1 Cl3]' _cell_volume [151.4060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 Cl Cl2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52	mp-1095611	INO4	data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [8.1776] _cell_length_b [8.1776] _cell_length_c [17.5055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [INO4] _chemical_formula_sum '[I4 N4 O16]' _cell_volume [1170.6391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ I I0 4 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.0955 0.1615 0.9453 1.0 ]
MPTS-52	mp-542734	Rh2O3	data_[Rh12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2101] _cell_length_b [5.2101] _cell_length_c [14.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Rh2O3] _chemical_formula_sum '[Rh12 O18]' _cell_volume [331.2337] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 12 0.0000 0.0000 0.1506 1.0 O O1 18 0.0000 0.2996 0.2500 1.0 ]
MPTS-52	mp-640357	Al2SiO5	data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P-1] _cell_length_a [5.3326] _cell_length_b [8.5701] _cell_length_c [8.6278] _cell_angle_alpha [69.9146] _cell_angle_beta [78.3336] _cell_angle_gamma [79.2538] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [359.7231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.1154 0.8227 0.3312 1.0 Al Al1 2 0.2200 0.8280 0.6874 1.0 Al Al2 2 0.2620 0.0026 0.9471 1.0 Al Al3 2 0.3207 0.1855 0.1957 1.0 Si Si4 2 0.0209 0.5526 0.6648 1.0 Si Si5 2 0.4194 0.3914 0.4275 1.0 O O6 2 0.0036 0.6496 0.7994 1.0 O O7 2 0.0554 0.8755 0.1222 1.0 O O8 2 0.0877 0.0422 0.3238 1.0 O O9 2 0.1233 0.2913 0.4948 1.0 O O10 2 0.1997 0.5675 0.3189 1.0 O O11 2 0.3262 0.4644 0.6183 1.0 O O12 2 0.3464 0.7687 0.4858 1.0 O O13 2 0.3716 0.9577 0.7527 1.0 O O14 2 0.4004 0.1499 0.9983 1.0 O O15 2 0.4887 0.3273 0.2539 1.0 ]
MPTS-52	mp-22958	KBrO3	data_[K3Br3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.0672] _cell_length_b [6.0672] _cell_length_c [8.6726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KBrO3] _chemical_formula_sum '[K3 Br3 O9]' _cell_volume [276.4768] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0046 1.0 Br Br1 3 0.0000 0.0000 0.5045 1.0 O O2 9 0.0393 0.5197 0.0920 1.0 ]
MPTS-52	mp-613402	SrZrO3	data_[Sr1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4054] _cell_length_b [4.4054] _cell_length_c [4.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr1 Zr1 O3]' _cell_volume [85.4965] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52	mp-6766	CaMg(SiO3)2	data_[Ca4Mg4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [9.8917] _cell_length_b [9.0299] _cell_length_c [5.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaMg(SiO3)2] _chemical_formula_sum '[Ca4 Mg4 Si8 O24]' _cell_volume [456.6965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2989 0.2500 1.0 Mg Mg1 4 0.0000 0.0924 0.7500 1.0 Si Si2 8 0.2138 0.4068 0.7673 1.0 O O3 8 0.1155 0.0878 0.1428 1.0 O O4 8 0.1374 0.2507 0.6801 1.0 O O5 8 0.1501 0.4849 0.9979 1.0 ]
MPTS-52	mp-23153	I	data_[I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1409] _cell_length_b [4.6033] _cell_length_c [9.8325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [I] _chemical_formula_sum '[I8]' _cell_volume [413.7348] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ I I0 8 0.0000 0.1589 0.6224 1.0 ]
MPTS-52	mp-20714	FeSb2	data_[Fe2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.7792] _cell_length_b [6.5195] _cell_length_c [3.2761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeSb2] _chemical_formula_sum '[Fe2 Sb4]' _cell_volume [123.4338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.1965 0.3552 0.0000 1.0 ]
MPTS-52	mp-613384	CsIO3	data_[Cs1I1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5903] _cell_length_b [4.5903] _cell_length_c [4.5903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsIO3] _chemical_formula_sum '[Cs1 I1 O3]' _cell_volume [96.7236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 I I1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
MPTS-52	mp-552113	V2O3	data_[V12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.0000] _cell_length_b [6.0000] _cell_length_c [17.9717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [V2O3] _chemical_formula_sum '[V12 O18]' _cell_volume [560.3012] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 12 0.0000 0.0000 0.0779 1.0 O O1 18 0.0000 0.4119 0.2500 1.0 ]
MPTS-52	mp-458	Ti2O3	data_[Ti12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [13.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ti2O3] _chemical_formula_sum '[Ti12 O18]' _cell_volume [316.5718] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 12 0.0000 0.0000 0.1545 1.0 O O1 18 0.0000 0.3123 0.2500 1.0 ]
MPTS-52	mp-27718	CsHgBr3	data_[Cs1Hg1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6950] _cell_length_b [5.6950] _cell_length_c [5.6950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsHgBr3] _chemical_formula_sum '[Cs1 Hg1 Br3]' _cell_volume [184.7066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 Br Br2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52	mp-22345	TiCdO3	data_[Ti1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0953] _cell_length_b [4.0953] _cell_length_c [4.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiCdO3] _chemical_formula_sum '[Ti1 Cd1 O3]' _cell_volume [68.6832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
MPTS-52	mp-22457	K3Na(SO4)2	data_[K3Na1S2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7654] _cell_length_b [5.7654] _cell_length_c [7.4123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Na(SO4)2] _chemical_formula_sum '[K3 Na1 S2 O8]' _cell_volume [213.3730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.1763 1.0 K K1 1 0.0000 0.0000 0.5000 1.0 Na Na2 1 0.0000 0.0000 0.0000 1.0 S S3 2 0.3333 0.6667 0.7317 1.0 O O4 6 0.1924 0.3848 0.8028 1.0 O O5 2 0.3333 0.6667 0.5330 1.0 ]
MPTS-52	mp-5065	Al2SiO5	data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P-1] _cell_length_a [5.6356] _cell_length_b [7.2039] _cell_length_c [7.9349] _cell_angle_alpha [73.9904] _cell_angle_beta [89.8998] _cell_angle_gamma [78.8678] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [303.3686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0497 0.2971 0.3012 1.0 Al Al1 2 0.1650 0.8880 0.9174 1.0 Al Al2 2 0.3597 0.0998 0.6137 1.0 Al Al3 2 0.4580 0.6750 0.7040 1.0 Si Si4 2 0.1890 0.7092 0.3315 1.0 Si Si5 2 0.2933 0.2960 0.9351 1.0 O O6 2 0.0448 0.2739 0.5452 1.0 O O7 2 0.0655 0.2824 0.0653 1.0 O O8 2 0.1284 0.8900 0.1465 1.0 O O9 2 0.1816 0.8768 0.6860 1.0 O O10 2 0.2440 0.5020 0.7699 1.0 O O11 2 0.2447 0.4987 0.2764 1.0 O O12 2 0.3323 0.1089 0.8471 1.0 O O13 2 0.3611 0.1223 0.3700 1.0 O O14 2 0.4279 0.7187 0.4446 1.0 O O15 2 0.4662 0.7096 0.9468 1.0 ]
MPTS-52	mp-4753	Al2SiO5	data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnnm] _cell_length_a [7.8758] _cell_length_b [7.9794] _cell_length_c [5.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [352.8009] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2418 1.0 Al Al1 4 0.1294 0.6392 0.0000 1.0 Si Si2 4 0.2458 0.2522 0.0000 1.0 O O3 8 0.2308 0.1342 0.2397 1.0 O O4 4 0.0759 0.8636 0.5000 1.0 O O5 4 0.0760 0.8629 0.0000 1.0 O O6 4 0.1025 0.4007 0.0000 1.0 ]
MPTS-52	mp-730	P2Pt	data_[P8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7548] _cell_length_b [5.7548] _cell_length_c [5.7548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [P2Pt] _chemical_formula_sum '[P8 Pt4]' _cell_volume [190.5838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 8 0.1100 0.6100 0.8900 1.0 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-782	Te2Pd	data_[Te2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1163] _cell_length_b [4.1163] _cell_length_c [5.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pd] _chemical_formula_sum '[Te2 Pd1]' _cell_volume [75.8757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2630 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-2480	OsSe2	data_[Os4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0153] _cell_length_b [6.0153] _cell_length_c [6.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [OsSe2] _chemical_formula_sum '[Os4 Se8]' _cell_volume [217.6619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1224 0.6224 0.8776 1.0 ]
MPTS-52	mp-19202	MgCr2O4	data_[Mg8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4754] _cell_length_b [8.4754] _cell_length_c [8.4754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCr2O4] _chemical_formula_sum '[Mg8 Cr16 O32]' _cell_volume [608.8094] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.5000 1.0 Cr Cr1 16 0.1250 0.1250 0.1250 1.0 O O2 32 0.1143 0.1143 0.8857 1.0 ]
MPTS-52	mp-762	PtS2	data_[Pt1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5801] _cell_length_b [3.5801] _cell_length_c [6.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PtS2] _chemical_formula_sum '[Pt1 S2]' _cell_volume [69.3833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 S S1 2 0.3333 0.6667 0.1965 1.0 ]
MPTS-52	mp-20787	FeB	data_[Fe4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4082] _cell_length_b [2.9486] _cell_length_c [3.9976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeB] _chemical_formula_sum '[Fe4 B4]' _cell_volume [63.7477] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1781 0.2500 0.1201 1.0 B B1 4 0.0342 0.2500 0.6187 1.0 ]
MPTS-52	mp-569610	CoI2	data_[Co1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9387] _cell_length_b [3.9387] _cell_length_c [6.6667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CoI2] _chemical_formula_sum '[Co1 I2]' _cell_volume [89.5652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1.0 I I1 2 0.3333 0.6667 0.2302 1.0 ]
MPTS-52	mp-1115	PtSe2	data_[Pt1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7610] _cell_length_b [3.7610] _cell_length_c [6.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PtSe2] _chemical_formula_sum '[Pt1 Se2]' _cell_volume [74.9463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.3333 0.6667 0.2136 1.0 ]
MPTS-52	mp-1848	Te2Ru	data_[Te8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.4662] _cell_length_b [6.4662] _cell_length_c [6.4662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Te2Ru] _chemical_formula_sum '[Te8 Ru4]' _cell_volume [270.3583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1275 0.6275 0.8725 1.0 Ru Ru1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-12067	MnAl	data_[Mn1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.9479] _cell_length_b [2.9479] _cell_length_c [2.9479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnAl] _chemical_formula_sum '[Mn1 Al1]' _cell_volume [25.6175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-20465	As2Pd	data_[As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0865] _cell_length_b [6.0865] _cell_length_c [6.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [As2Pd] _chemical_formula_sum '[As8 Pd4]' _cell_volume [225.4760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 8 0.1168 0.6168 0.8832 1.0 Pd Pd1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-558139	CuS	data_[Cu2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3432] _cell_length_b [3.3432] _cell_length_c [6.1798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuS] _chemical_formula_sum '[Cu2 S2]' _cell_volume [59.8180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.3333 0.6667 0.2500 1.0 S S1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-1237404	Ca2Mg5(SiO3)8	data_[Ca4Mg10Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [10.6756] _cell_length_b [19.4643] _cell_length_c [5.4709] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Mg5(SiO3)8] _chemical_formula_sum '[Ca4 Mg10 Si16 O48]' _cell_volume [1100.5610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3143 0.5000 1.0 Mg Mg1 4 0.0000 0.1332 0.5000 1.0 Mg Mg2 4 0.0000 0.1804 0.0000 1.0 Mg Mg3 2 0.0000 0.0000 0.0000 1.0 Si Si4 8 0.2160 0.4256 0.1562 1.0 Si Si5 8 0.2483 0.5851 0.6770 1.0 O O6 8 0.0614 0.2227 0.7222 1.0 O O7 8 0.1110 0.1178 0.2505 1.0 O O8 8 0.1290 0.9292 0.7761 1.0 O O9 8 0.1572 0.3903 0.8687 1.0 O O10 8 0.1638 0.3882 0.3918 1.0 O O11 4 0.1424 0.5000 0.1338 1.0 O O12 4 0.2332 0.0000 0.3105 1.0 ]
MPTS-52	mp-1915	Fe2B	data_[Fe8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.0638] _cell_length_b [5.0638] _cell_length_c [4.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Fe2B] _chemical_formula_sum '[Fe8 B4]' _cell_volume [108.6297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1661 0.6661 0.5000 1.0 B B1 4 0.0000 0.0000 0.2500 1.0 ]
MPTS-52	mp-608385	MgWO4	data_[Mg2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.3131] _cell_length_b [5.0782] _cell_length_c [5.6116] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [MgWO4] _chemical_formula_sum '[Mg2 W2 O8]' _cell_volume [144.6048] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.3278 0.2500 1.0 W W1 2 0.0000 0.1783 0.7500 1.0 O O2 4 0.2255 0.0252 0.1020 1.0 O O3 4 0.2538 0.4351 0.8783 1.0 ]
MPTS-52	mp-22880	FeBr2	data_[Fe1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7280] _cell_length_b [3.7280] _cell_length_c [6.5578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [FeBr2] _chemical_formula_sum '[Fe1 Br2]' _cell_volume [78.9303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.7713 1.0 ]
MPTS-52	mp-2142	Te2Os	data_[Te8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.4712] _cell_length_b [6.4712] _cell_length_c [6.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Te2Os] _chemical_formula_sum '[Te8 Os4]' _cell_volume [270.9923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1279 0.6279 0.8721 1.0 Os Os1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-640266	Ca3Al2O6	data_[Ca9Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.6678] _cell_length_b [7.6678] _cell_length_c [7.6678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3Al2O6] _chemical_formula_sum '[Ca9 Al6 O18]' _cell_volume [450.8307] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2078 0.2078 0.2078 1.0 Ca Ca1 1 0.5000 0.5000 0.5000 1.0 Al Al2 3 0.0000 0.0000 0.5000 1.0 Al Al3 3 0.0000 0.5000 0.5000 1.0 O O4 12 0.0000 0.2627 0.5000 1.0 O O5 6 0.0000 0.0000 0.2667 1.0 ]
MPTS-52	mp-571122	FeI2	data_[Fe1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0109] _cell_length_b [4.0109] _cell_length_c [7.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [FeI2] _chemical_formula_sum '[Fe1 I2]' _cell_volume [101.5639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 I I1 2 0.3333 0.6667 0.2222 1.0 ]
MPTS-52	mp-1197460	Al4Fe(SiO6)2	data_[Al16Fe4Si8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [17.0122] _cell_length_b [7.8736] _cell_length_c [5.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Al4Fe(SiO6)2] _chemical_formula_sum '[Al16 Fe4 Si8 O48]' _cell_volume [755.5654] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0859 0.2296 0.2500 1.0 Al Al1 8 0.1731 0.5000 0.0000 1.0 Fe Fe2 4 0.0000 0.3760 0.7500 1.0 Si Si3 8 0.1690 0.1347 0.7500 1.0 O O4 16 0.1611 0.2584 0.5143 1.0 O O5 8 0.0000 0.2547 0.0346 1.0 O O6 8 0.0965 0.4803 0.2500 1.0 O O7 8 0.0969 0.0003 0.2500 1.0 O O8 8 0.2466 0.4728 0.2500 1.0 ]
MPTS-52	mp-568690	CdBr2	data_[Cd3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0773] _cell_length_b [4.0773] _cell_length_c [20.5601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdBr2] _chemical_formula_sum '[Cd3 Br6]' _cell_volume [296.0135] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1.0 Br Br1 6 0.0000 0.0000 0.2571 1.0 ]
MPTS-52	mp-22684	Fe2NiO4	data_[Fe16Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4800] _cell_length_b [8.4800] _cell_length_c [8.4800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Fe2NiO4] _chemical_formula_sum '[Fe16 Ni8 O32]' _cell_volume [609.8049] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 16 0.1250 0.1250 0.6250 1.0 Ni Ni1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1159 0.1159 0.3841 1.0 ]
MPTS-52	mp-23022	KClO3	data_[K2Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7512] _cell_length_b [5.7013] _cell_length_c [7.2278] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KClO3] _chemical_formula_sum '[K2 Cl2 O6]' _cell_volume [185.0278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3581 0.2500 0.7097 1.0 Cl Cl1 2 0.1197 0.2500 0.1809 1.0 O O2 4 0.1439 0.0377 0.3094 1.0 O O3 2 0.3912 0.2500 0.1169 1.0 ]
MPTS-52	mp-22555	RhS2	data_[Rh4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7728] _cell_length_b [5.7728] _cell_length_c [5.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RhS2] _chemical_formula_sum '[Rh4 S8]' _cell_volume [192.3765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1091 0.6091 0.8909 1.0 ]
MPTS-52	mp-122	Ba	data_[Ba2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.0303] _cell_length_b [5.0303] _cell_length_c [5.0303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ba] _chemical_formula_sum '[Ba2]' _cell_volume [127.2863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-1922	RuSe2	data_[Ru4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0085] _cell_length_b [6.0085] _cell_length_c [6.0085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RuSe2] _chemical_formula_sum '[Ru4 Se8]' _cell_volume [216.9183] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1208 0.6208 0.8792 1.0 ]
MPTS-52	mp-30034	MgBr2	data_[Mg1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8848] _cell_length_b [3.8848] _cell_length_c [7.0261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MgBr2] _chemical_formula_sum '[Mg1 Br2]' _cell_volume [91.8275] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.2146 1.0 ]
MPTS-52	mp-22070	CeF3	data_[Ce6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1779] _cell_length_b [7.1779] _cell_length_c [7.1108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [CeF3] _chemical_formula_sum '[Ce6 F18]' _cell_volume [317.2834] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.3262 0.5000 1.0 F F1 12 0.0053 0.3462 0.8328 1.0 F F2 4 0.3333 0.6667 0.0124 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52	mp-648988	NaLiCO3	data_[Na3Li3C3O9] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.9563] _cell_length_b [7.9563] _cell_length_c [4.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaLiCO3] _chemical_formula_sum '[Na3 Li3 C3 O9]' _cell_volume [252.4795] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1.0 Na Na1 1 0.3333 0.6667 0.0000 1.0 Na Na2 1 0.6667 0.3333 0.0000 1.0 Li Li3 3 0.0102 0.5051 0.5000 1.0 C C4 1 0.0000 0.0000 0.0000 1.0 C C5 1 0.3333 0.6667 0.5000 1.0 C C6 1 0.6667 0.3333 0.5000 1.0 O O7 3 0.0261 0.5131 0.0000 1.0 O O8 3 0.1785 0.3569 0.0000 1.0 O O9 3 0.1890 0.0945 0.0000 1.0 ]
MPTS-52	mp-1190767	PrF3	data_[Pr6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1570] _cell_length_b [7.1570] _cell_length_c [7.1471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [PrF3] _chemical_formula_sum '[Pr6 F18]' _cell_volume [317.0469] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.3301 0.5000 1.0 F F1 12 0.0100 0.3492 0.8346 1.0 F F2 4 0.3333 0.6667 0.4771 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52	mp-30033	CoBr2	data_[Co1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7379] _cell_length_b [3.7379] _cell_length_c [6.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CoBr2] _chemical_formula_sum '[Co1 Br2]' _cell_volume [83.5694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.2069 1.0 ]
MPTS-52	mp-2132	CrN	data_[Cr4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.1473] _cell_length_b [4.1473] _cell_length_c [4.1473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrN] _chemical_formula_sum '[Cr4 N4]' _cell_volume [71.3332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1.0 N N1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-1190485	CaSO6	data_[Ca4S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [9.4228] _cell_length_b [16.5042] _cell_length_c [9.6157] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8482] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSO6] _chemical_formula_sum '[Ca4 S4 O24]' _cell_volume [1457.9537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2431 0.5000 1.0 S S1 4 0.0000 0.2527 0.0000 1.0 O O2 8 0.1342 0.2975 0.0488 1.0 O O3 8 0.2444 0.2148 0.4647 1.0 O O4 4 0.0000 0.1119 0.5000 1.0 O O5 4 0.0000 0.3729 0.5000 1.0 ]
MPTS-52	mp-399	Te2Pt	data_[Te2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [5.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pt] _chemical_formula_sum '[Te2 Pt1]' _cell_volume [77.5203] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2549 1.0 Pt Pt1 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-8	Re	data_[Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.7811] _cell_length_b [2.7811] _cell_length_c [4.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re] _chemical_formula_sum '[Re2]' _cell_volume [30.1220] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52	mp-1191157	NdF3	data_[Nd6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1134] _cell_length_b [7.1134] _cell_length_c [7.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [NdF3] _chemical_formula_sum '[Nd6 F18]' _cell_volume [310.3668] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.3305 0.5000 1.0 F F1 12 0.0075 0.3477 0.8340 1.0 F F2 4 0.3333 0.6667 0.4840 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]
MPTS-52	mp-2845	SbPt	data_[Sb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2081] _cell_length_b [4.2081] _cell_length_c [5.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SbPt] _chemical_formula_sum '[Sb2 Pt2]' _cell_volume [85.7188] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.3333 0.6667 0.2500 1.0 Pt Pt1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-562	Sb2Pt	data_[Sb8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.5489] _cell_length_b [6.5489] _cell_length_c [6.5489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Sb2Pt] _chemical_formula_sum '[Sb8 Pt4]' _cell_volume [280.8635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 8 0.1253 0.6253 0.8747 1.0 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-22861	NiBi	data_[Ni2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5913] _cell_length_b [3.5913] _cell_length_c [7.2470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiBi] _chemical_formula_sum '[Ni2 Bi2]' _cell_volume [80.9455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3333 0.6667 0.2500 1.0 Bi Bi1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-23210	MgCl2	data_[Mg3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6759] _cell_length_b [3.6759] _cell_length_c [19.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgCl2] _chemical_formula_sum '[Mg3 Cl6]' _cell_volume [230.7894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.0000 1.0 Cl Cl1 6 0.0000 0.0000 0.2637 1.0 ]
MPTS-52	mp-564	TePd	data_[Te2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2119] _cell_length_b [4.2119] _cell_length_c [5.7502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TePd] _chemical_formula_sum '[Te2 Pd2]' _cell_volume [88.3426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2500 1.0 Pd Pd1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-696752	KP(HO2)2	data_[K4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [I-42d] _cell_length_a [7.5637] _cell_length_b [7.5637] _cell_length_c [7.0128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KP(HO2)2] _chemical_formula_sum '[K4 P4 H8 O16]' _cell_volume [401.2022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1.0 P P1 4 0.0000 0.0000 0.0000 1.0 H H2 8 0.1405 0.7500 0.1250 1.0 O O3 16 0.0901 0.1429 0.8731 1.0 ]
MPTS-52	mp-248	Fe2N	data_[Fe6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.7523] _cell_length_b [4.7523] _cell_length_c [4.3206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Fe2N] _chemical_formula_sum '[Fe6 N3]' _cell_volume [84.5029] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.3303 0.2520 1.0 N N1 2 0.3333 0.6667 0.5000 1.0 N N2 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-2482	CaC2	data_[Ca2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8865] _cell_length_b [3.8865] _cell_length_c [6.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca2 C4]' _cell_volume [96.7173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4014 1.0 ]
MPTS-52	mp-724172	NClO4	data_[N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7113] _cell_length_b [7.7113] _cell_length_c [7.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NClO4] _chemical_formula_sum '[N4 Cl4 O16]' _cell_volume [458.5370] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ N N0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1094 0.1094 0.8906 1.0 ]
MPTS-52	mp-6227	Ca2ZnSi2O7	data_[Ca4Zn2Si4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.9061] _cell_length_b [7.9061] _cell_length_c [5.0594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2ZnSi2O7] _chemical_formula_sum '[Ca4 Zn2 Si4 O14]' _cell_volume [316.2475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1698 0.3302 0.4983 1.0 Zn Zn1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.1407 0.6407 0.9340 1.0 O O3 8 0.0825 0.8141 0.7790 1.0 O O4 4 0.1422 0.6422 0.2527 1.0 O O5 2 0.0000 0.5000 0.8161 1.0 ]
MPTS-52	mp-27721	AsH3	data_[As4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4_232] _cell_length_a [5.9348] _cell_length_b [5.9348] _cell_length_c [5.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [208] _chemical_formula_structural [AsH3] _chemical_formula_sum '[As4 H12]' _cell_volume [209.0340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.2500 0.2500 0.2500 1.0 H H1 12 0.0000 0.1796 0.5000 1.0 ]
MPTS-52	mp-27719	Al2CuO4	data_[Al16Cu8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1559] _cell_length_b [8.1559] _cell_length_c [8.1559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2CuO4] _chemical_formula_sum '[Al16 Cu8 O32]' _cell_volume [542.5279] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.1250 0.1250 0.6250 1.0 Cu Cu1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1103 0.1103 0.3897 1.0 ]
MPTS-52	mp-19410	ZnCr2O4	data_[Zn8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4789] _cell_length_b [8.4789] _cell_length_c [8.4789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZnCr2O4] _chemical_formula_sum '[Zn8 Cr16 O32]' _cell_volume [609.5582] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.0000 0.5000 1.0 Cr Cr1 16 0.1250 0.1250 0.1250 1.0 O O2 32 0.1137 0.1137 0.8863 1.0 ]
MPTS-52	mp-608016	Mg(FeO2)2	data_[Mg8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5427] _cell_length_b [8.5427] _cell_length_c [8.5427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(FeO2)2] _chemical_formula_sum '[Mg8 Fe16 O32]' _cell_volume [623.4205] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1.0 Fe Fe1 16 0.1250 0.1250 0.6250 1.0 O O2 32 0.1148 0.1148 0.3852 1.0 ]
MPTS-52	mp-1129406	Ca2Mg5(SiO3)8	data_[Ca4Mg10Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [9.9968] _cell_length_b [18.3822] _cell_length_c [5.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Mg5(SiO3)8] _chemical_formula_sum '[Ca4 Mg10 Si16 O48]' _cell_volume [948.8877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2785 0.5000 1.0 Mg Mg1 4 0.0000 0.0939 0.5000 1.0 Mg Mg2 4 0.0000 0.1779 0.0000 1.0 Mg Mg3 2 0.0000 0.0000 0.0000 1.0 Si Si4 8 0.2112 0.3293 0.1976 1.0 Si Si5 8 0.2211 0.4162 0.7068 1.0 O O6 8 0.1112 0.0874 0.2113 1.0 O O7 8 0.1194 0.1727 0.7236 1.0 O O8 8 0.1322 0.2536 0.2058 1.0 O O9 8 0.1547 0.3673 0.9056 1.0 O O10 8 0.1576 0.3801 0.4179 1.0 O O11 4 0.0854 0.0000 0.6808 1.0 O O12 4 0.1661 0.5000 0.7053 1.0 ]
MPTS-52	mp-613523	Fe3C	data_[Fe12C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0473] _cell_length_b [7.0413] _cell_length_c [4.6572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Fe3C] _chemical_formula_sum '[Fe12 C4]' _cell_volume [165.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1686 0.0775 0.3473 1.0 Fe Fe1 4 0.0498 0.2500 0.8397 1.0 C C2 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-638731	LaCO3F	data_[La3C3O9F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2934] _cell_length_b [7.2934] _cell_length_c [4.9738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LaCO3F] _chemical_formula_sum '[La3 C3 O9 F3]' _cell_volume [229.1293] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.3282 0.0000 1.0 C C1 3 0.0000 0.5997 0.5000 1.0 O O2 6 0.0000 0.6838 0.2714 1.0 O O3 3 0.0000 0.4204 0.5000 1.0 F F4 2 0.3333 0.6667 0.0000 1.0 F F5 1 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-30530	TlClO4	data_[Tl4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7856] _cell_length_b [7.7856] _cell_length_c [7.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlClO4] _chemical_formula_sum '[Tl4 Cl4 O16]' _cell_volume [471.9373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1088 0.1088 0.8912 1.0 ]
MPTS-52	mp-6094	Ca2MgSi2O7	data_[Ca4Mg2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.9079] _cell_length_b [7.9079] _cell_length_c [5.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2MgSi2O7] _chemical_formula_sum '[Ca4 Mg2 Si4 O14]' _cell_volume [315.9899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1699 0.3301 0.4973 1.0 Mg Mg1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.1409 0.6409 0.9307 1.0 O O3 8 0.0820 0.8152 0.7809 1.0 O O4 4 0.1427 0.6427 0.2505 1.0 O O5 2 0.0000 0.5000 0.8135 1.0 ]
MPTS-52	mp-871	FeSi	data_[Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.4482] _cell_length_b [4.4482] _cell_length_c [4.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [FeSi] _chemical_formula_sum '[Fe4 Si4]' _cell_volume [88.0155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1363 0.1363 0.1363 1.0 Si Si1 4 0.1592 0.3408 0.6592 1.0 ]
MPTS-52	mp-546633	KClO4	data_[K4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6290] _cell_length_b [7.6290] _cell_length_c [7.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KClO4] _chemical_formula_sum '[K4 Cl4 O16]' _cell_volume [444.0235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1109 0.1109 0.6109 1.0 ]
MPTS-52	mp-22968	NaClO4	data_[Na4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1845] _cell_length_b [6.5891] _cell_length_c [7.1792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaClO4] _chemical_formula_sum '[Na4 Cl4 O16]' _cell_volume [339.8588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3363 0.7500 1.0 Cl Cl1 4 0.0000 0.1681 0.2500 1.0 O O2 8 0.0000 0.2990 0.0860 1.0 O O3 8 0.1648 0.0381 0.2500 1.0 ]
MPTS-52	mp-551758	AgClO4	data_[Ag4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3439] _cell_length_b [7.3439] _cell_length_c [7.3439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgClO4] _chemical_formula_sum '[Ag4 Cl4 O16]' _cell_volume [396.0714] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1153 0.1153 0.8847 1.0 ]
MPTS-52	mp-546711	CsClO4	data_[Cs4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1056] _cell_length_b [8.1056] _cell_length_c [8.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsClO4] _chemical_formula_sum '[Cs4 Cl4 O16]' _cell_volume [532.5452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.2500 1.0 Cl Cl1 4 0.2500 0.2500 0.7500 1.0 O O2 16 0.1456 0.1456 0.6456 1.0 ]
MPTS-52	mp-4155	Ca2Nb2O7	data_[Ca16Nb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5834] _cell_length_b [10.5834] _cell_length_c [10.5834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ca2Nb2O7] _chemical_formula_sum '[Ca16 Nb16 O56]' _cell_volume [1185.4366] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 16 0.1250 0.1250 0.6250 1.0 Nb Nb1 16 0.1250 0.1250 0.1250 1.0 O O2 48 0.0000 0.0000 0.1926 1.0 O O3 8 0.0000 0.0000 0.5000 1.0 ]
MPTS-52	mp-2630	SrC2	data_[Sr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrC2] _chemical_formula_sum '[Sr2 C4]' _cell_volume [116.2231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4073 1.0 ]
MPTS-52	mp-1804	Fe3N	data_[Fe6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [4.6588] _cell_length_b [4.6588] _cell_length_c [4.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Fe3N] _chemical_formula_sum '[Fe6 N2]' _cell_volume [81.2420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.3268 0.0000 1.0 N N1 2 0.3333 0.6667 0.7500 1.0 ]
MPTS-52	mp-6440	CaTiSiO5	data_[Ca4Ti4Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [C2/c] _cell_length_a [6.6637] _cell_length_b [8.7737] _cell_length_c [7.1305] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaTiSiO5] _chemical_formula_sum '[Ca4 Ti4 Si4 O20]' _cell_volume [380.6526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1717 0.2500 1.0 Ti Ti1 4 0.0000 0.5000 0.0000 1.0 Si Si2 4 0.0000 0.1803 0.7500 1.0 O O3 8 0.0991 0.2865 0.6156 1.0 O O4 8 0.1860 0.0633 0.9078 1.0 O O5 4 0.0000 0.4311 0.2500 1.0 ]
MPTS-52	mp-644852	BaCa(CO3)2	data_[Ba2Ca2C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7061] _cell_length_b [5.2690] _cell_length_c [8.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [BaCa(CO3)2] _chemical_formula_sum '[Ba2 Ca2 C4 O12]' _cell_volume [285.9907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2838 0.5055 0.6367 1.0 Ca Ca1 2 0.2117 0.5008 0.1158 1.0 C C2 2 0.2488 0.0102 0.8827 1.0 C C3 2 0.2499 0.9892 0.3806 1.0 O O4 2 0.1391 0.8221 0.9141 1.0 O O5 2 0.1404 0.0124 0.4819 1.0 O O6 2 0.1758 0.2397 0.8828 1.0 O O7 2 0.3094 0.1878 0.3165 1.0 O O8 2 0.3138 0.7656 0.3498 1.0 O O9 2 0.4181 0.9667 0.8457 1.0 ]
MPTS-52	mp-546118	NaClO4	data_[Na4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3801] _cell_length_b [7.3801] _cell_length_c [7.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaClO4] _chemical_formula_sum '[Na4 Cl4 O16]' _cell_volume [401.9594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1.0 Cl Cl1 4 0.2500 0.2500 0.7500 1.0 O O2 16 0.1355 0.1355 0.8645 1.0 ]
MPTS-52	mp-1995	PrC2	data_[Pr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8804] _cell_length_b [3.8804] _cell_length_c [6.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrC2] _chemical_formula_sum '[Pr2 C4]' _cell_volume [98.2398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4006 1.0 ]
MPTS-52	mp-111	Ne	data_[Ne4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ne 4.79 1.54 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3038] _cell_length_b [4.3038] _cell_length_c [4.3038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ne] _chemical_formula_sum '[Ne4]' _cell_volume [79.7194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ne Ne0 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52	mp-2297	NdC2	data_[Nd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8424] _cell_length_b [3.8424] _cell_length_c [6.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdC2] _chemical_formula_sum '[Nd2 C4]' _cell_volume [95.5198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.3997 1.0 ]
MPTS-52	mp-1180571	Nb2FeO6	data_[Nb8Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.9551] _cell_length_b [5.8315] _cell_length_c [5.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nb2FeO6] _chemical_formula_sum '[Nb8 Fe4 O24]' _cell_volume [465.1129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1652 0.1751 0.9841 1.0 Fe Fe1 4 0.0000 0.3535 0.2500 1.0 O O2 8 0.0825 0.3874 0.9086 1.0 O O3 8 0.1021 0.0888 0.2956 1.0 O O4 8 0.2413 0.1386 0.6607 1.0 ]
MPTS-52	mp-559691	Ca2Al2SiO7	data_[Ca4Al4Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-42_1m] _cell_length_a [7.6764] _cell_length_b [7.6764] _cell_length_c [5.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2Al2SiO7] _chemical_formula_sum '[Ca4 Al4 Si2 O14]' _cell_volume [305.8775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1556 0.6556 0.4839 1.0 Al Al1 4 0.1439 0.3561 0.9746 1.0 Si Si2 2 0.0000 0.0000 0.0000 1.0 O O3 8 0.0931 0.1514 0.8221 1.0 O O4 4 0.1445 0.3555 0.3081 1.0 O O5 2 0.0000 0.5000 0.8205 1.0 ]
MPTS-52	mp-5594	Sc2Si2O7	data_[Sc4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [6.5577] _cell_length_b [8.5911] _cell_length_c [4.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8751] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Si2O7] _chemical_formula_sum '[Sc4 Si4 O14]' _cell_volume [260.1592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3103 0.0000 1.0 Si Si1 4 0.2237 0.0000 0.4066 1.0 O O2 8 0.2348 0.1575 0.2115 1.0 O O3 4 0.1054 0.5000 0.2804 1.0 O O4 2 0.0000 0.0000 0.5000 1.0 ]
MPTS-52	mp-550759	RbClO4	data_[Rb4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7769] _cell_length_b [7.7769] _cell_length_c [7.7769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbClO4] _chemical_formula_sum '[Rb4 Cl4 O16]' _cell_volume [470.3533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1088 0.1088 0.3912 1.0 ]

MPTS-52

mp-2258

Cu3Au

data_[Cu3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7739] _cell_length_b [3.7739] _cell_length_c [3.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cu3Au] _chemical_formula_sum '[Cu3 Au1]' _cell_volume [53.7497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 3 0.0000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-5504

BaCO3

data_[Ba4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5957] _cell_length_b [5.3777] _cell_length_c [9.0136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaCO3] _chemical_formula_sum '[Ba4 C4 O12]' _cell_volume [319.7114] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2458 0.7500 0.5837 1.0 C C1 4 0.0784 0.7500 0.2439 1.0 O O2 8 0.0789 0.5402 0.3163 1.0 O O3 4 0.0852 0.7500 0.0995 1.0 ]

MPTS-52

mp-1968

La2O3

data_[La2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9383] _cell_length_b [3.9383] _cell_length_c [6.1803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2O3] _chemical_formula_sum '[La2 O3]' _cell_volume [83.0169] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.2471 1.0 O O1 2 0.3333 0.6667 0.6454 1.0 O O2 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-10598

CuSn

data_[Cu2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1754] _cell_length_b [4.1754] _cell_length_c [5.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuSn] _chemical_formula_sum '[Cu2 Sn2]' _cell_volume [76.9531] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 Sn Sn1 2 0.3333 0.6667 0.2500 1.0 ]

MPTS-52

mp-647606

Cu3SbS3

data_[Cu24Sb8S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.0873] _cell_length_b [10.0873] _cell_length_c [10.0873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Cu3SbS3] _chemical_formula_sum '[Cu24 Sb8 S24]' _cell_volume [1026.4242] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 12 0.0000 0.0000 0.1841 1.0 Cu Cu1 12 0.0000 0.2500 0.5000 1.0 Sb Sb2 8 0.2250 0.2250 0.7750 1.0 S S3 24 0.1128 0.1128 0.3581 1.0 ]

MPTS-52

mp-505782

Cs2SO4

data_[Cs8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.4250] _cell_length_b [6.3542] _cell_length_c [11.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Cs2SO4] _chemical_formula_sum '[Cs8 S4 O16]' _cell_volume [596.0558] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0083 0.7500 0.3030 1.0 Cs Cs1 4 0.1774 0.2500 0.0888 1.0 S S2 4 0.2456 0.2500 0.4165 1.0 O O3 8 0.1945 0.5571 0.8534 1.0 O O4 4 0.0680 0.2500 0.4151 1.0 O O5 4 0.1950 0.7500 0.0436 1.0 ]

MPTS-52

mp-547864

CdCO3

data_[Cd3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0350] _cell_length_b [6.0350] _cell_length_c [6.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdCO3] _chemical_formula_sum '[Cd3 C3 O9]' _cell_volume [212.2667] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1.0 C C1 3 0.0000 0.0000 0.5000 1.0 O O2 9 0.0000 0.5000 0.5000 1.0 ]

MPTS-52

mp-1391

Ag2F

data_[Ag2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.0573] _cell_length_b [3.0573] _cell_length_c [5.7949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ag2F] _chemical_formula_sum '[Ag2 F1]' _cell_volume [46.9075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.3333 0.6667 0.6926 1.0 F F1 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-7846

Zn3P2

data_[Zn6P4] 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 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [5.7163] _cell_length_b [5.7163] _cell_length_c [5.7163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Zn3P2] _chemical_formula_sum '[Zn6 P4]' _cell_volume [186.7868] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 6 0.0000 0.0000 0.5000 1.0 P P1 4 0.2500 0.2500 0.2500 1.0 ]

MPTS-52

mp-22309

CoSe2

data_[Co4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.8426] _cell_length_b [5.8426] _cell_length_c [5.8426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [CoSe2] _chemical_formula_sum '[Co4 Se8]' _cell_volume [199.4416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1268 0.6268 0.8732 1.0 ]

MPTS-52

mp-568544

CsCdCl3

data_[Cs1Cd1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3298] _cell_length_b [5.3298] _cell_length_c [5.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCdCl3] _chemical_formula_sum '[Cs1 Cd1 Cl3]' _cell_volume [151.4060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 Cl Cl2 3 0.0000 0.5000 0.5000 1.0 ]

MPTS-52

mp-1095611

INO4

data_[I4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [8.1776] _cell_length_b [8.1776] _cell_length_c [17.5055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [INO4] _chemical_formula_sum '[I4 N4 O16]' _cell_volume [1170.6391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ I I0 4 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.0955 0.1615 0.9453 1.0 ]

MPTS-52

mp-542734

Rh2O3

data_[Rh12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.2101] _cell_length_b [5.2101] _cell_length_c [14.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Rh2O3] _chemical_formula_sum '[Rh12 O18]' _cell_volume [331.2337] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 12 0.0000 0.0000 0.1506 1.0 O O1 18 0.0000 0.2996 0.2500 1.0 ]

MPTS-52

mp-640357

Al2SiO5

data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P-1] _cell_length_a [5.3326] _cell_length_b [8.5701] _cell_length_c [8.6278] _cell_angle_alpha [69.9146] _cell_angle_beta [78.3336] _cell_angle_gamma [79.2538] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [359.7231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.1154 0.8227 0.3312 1.0 Al Al1 2 0.2200 0.8280 0.6874 1.0 Al Al2 2 0.2620 0.0026 0.9471 1.0 Al Al3 2 0.3207 0.1855 0.1957 1.0 Si Si4 2 0.0209 0.5526 0.6648 1.0 Si Si5 2 0.4194 0.3914 0.4275 1.0 O O6 2 0.0036 0.6496 0.7994 1.0 O O7 2 0.0554 0.8755 0.1222 1.0 O O8 2 0.0877 0.0422 0.3238 1.0 O O9 2 0.1233 0.2913 0.4948 1.0 O O10 2 0.1997 0.5675 0.3189 1.0 O O11 2 0.3262 0.4644 0.6183 1.0 O O12 2 0.3464 0.7687 0.4858 1.0 O O13 2 0.3716 0.9577 0.7527 1.0 O O14 2 0.4004 0.1499 0.9983 1.0 O O15 2 0.4887 0.3273 0.2539 1.0 ]

MPTS-52

mp-22958

KBrO3

data_[K3Br3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [6.0672] _cell_length_b [6.0672] _cell_length_c [8.6726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [KBrO3] _chemical_formula_sum '[K3 Br3 O9]' _cell_volume [276.4768] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0046 1.0 Br Br1 3 0.0000 0.0000 0.5045 1.0 O O2 9 0.0393 0.5197 0.0920 1.0 ]

MPTS-52

mp-613402

SrZrO3

data_[Sr1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4054] _cell_length_b [4.4054] _cell_length_c [4.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr1 Zr1 O3]' _cell_volume [85.4965] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]

MPTS-52

mp-6766

CaMg(SiO3)2

data_[Ca4Mg4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [9.8917] _cell_length_b [9.0299] _cell_length_c [5.3298] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaMg(SiO3)2] _chemical_formula_sum '[Ca4 Mg4 Si8 O24]' _cell_volume [456.6965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2989 0.2500 1.0 Mg Mg1 4 0.0000 0.0924 0.7500 1.0 Si Si2 8 0.2138 0.4068 0.7673 1.0 O O3 8 0.1155 0.0878 0.1428 1.0 O O4 8 0.1374 0.2507 0.6801 1.0 O O5 8 0.1501 0.4849 0.9979 1.0 ]

MPTS-52

mp-23153

I

data_[I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.1409] _cell_length_b [4.6033] _cell_length_c [9.8325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [I] _chemical_formula_sum '[I8]' _cell_volume [413.7348] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ I I0 8 0.0000 0.1589 0.6224 1.0 ]

MPTS-52

mp-20714

FeSb2

data_[Fe2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.7792] _cell_length_b [6.5195] _cell_length_c [3.2761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeSb2] _chemical_formula_sum '[Fe2 Sb4]' _cell_volume [123.4338] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.1965 0.3552 0.0000 1.0 ]

MPTS-52

mp-613384

CsIO3

data_[Cs1I1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5903] _cell_length_b [4.5903] _cell_length_c [4.5903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsIO3] _chemical_formula_sum '[Cs1 I1 O3]' _cell_volume [96.7236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 I I1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

MPTS-52

mp-552113

V2O3

data_[V12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.0000] _cell_length_b [6.0000] _cell_length_c [17.9717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [V2O3] _chemical_formula_sum '[V12 O18]' _cell_volume [560.3012] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 12 0.0000 0.0000 0.0779 1.0 O O1 18 0.0000 0.4119 0.2500 1.0 ]

MPTS-52

mp-458

Ti2O3

data_[Ti12O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.1128] _cell_length_b [5.1128] _cell_length_c [13.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Ti2O3] _chemical_formula_sum '[Ti12 O18]' _cell_volume [316.5718] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 12 0.0000 0.0000 0.1545 1.0 O O1 18 0.0000 0.3123 0.2500 1.0 ]

MPTS-52

mp-27718

CsHgBr3

data_[Cs1Hg1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6950] _cell_length_b [5.6950] _cell_length_c [5.6950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsHgBr3] _chemical_formula_sum '[Cs1 Hg1 Br3]' _cell_volume [184.7066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 Br Br2 3 0.0000 0.5000 0.5000 1.0 ]

MPTS-52

mp-22345

TiCdO3

data_[Ti1Cd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0953] _cell_length_b [4.0953] _cell_length_c [4.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TiCdO3] _chemical_formula_sum '[Ti1 Cd1 O3]' _cell_volume [68.6832] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

MPTS-52

mp-22457

K3Na(SO4)2

data_[K3Na1S2O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7654] _cell_length_b [5.7654] _cell_length_c [7.4123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K3Na(SO4)2] _chemical_formula_sum '[K3 Na1 S2 O8]' _cell_volume [213.3730] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.1763 1.0 K K1 1 0.0000 0.0000 0.5000 1.0 Na Na2 1 0.0000 0.0000 0.0000 1.0 S S3 2 0.3333 0.6667 0.7317 1.0 O O4 6 0.1924 0.3848 0.8028 1.0 O O5 2 0.3333 0.6667 0.5330 1.0 ]

MPTS-52

mp-5065

Al2SiO5

data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P-1] _cell_length_a [5.6356] _cell_length_b [7.2039] _cell_length_c [7.9349] _cell_angle_alpha [73.9904] _cell_angle_beta [89.8998] _cell_angle_gamma [78.8678] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [303.3686] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0497 0.2971 0.3012 1.0 Al Al1 2 0.1650 0.8880 0.9174 1.0 Al Al2 2 0.3597 0.0998 0.6137 1.0 Al Al3 2 0.4580 0.6750 0.7040 1.0 Si Si4 2 0.1890 0.7092 0.3315 1.0 Si Si5 2 0.2933 0.2960 0.9351 1.0 O O6 2 0.0448 0.2739 0.5452 1.0 O O7 2 0.0655 0.2824 0.0653 1.0 O O8 2 0.1284 0.8900 0.1465 1.0 O O9 2 0.1816 0.8768 0.6860 1.0 O O10 2 0.2440 0.5020 0.7699 1.0 O O11 2 0.2447 0.4987 0.2764 1.0 O O12 2 0.3323 0.1089 0.8471 1.0 O O13 2 0.3611 0.1223 0.3700 1.0 O O14 2 0.4279 0.7187 0.4446 1.0 O O15 2 0.4662 0.7096 0.9468 1.0 ]

MPTS-52

mp-4753

Al2SiO5

data_[Al8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Pnnm] _cell_length_a [7.8758] _cell_length_b [7.9794] _cell_length_c [5.6139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Al2SiO5] _chemical_formula_sum '[Al8 Si4 O20]' _cell_volume [352.8009] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2418 1.0 Al Al1 4 0.1294 0.6392 0.0000 1.0 Si Si2 4 0.2458 0.2522 0.0000 1.0 O O3 8 0.2308 0.1342 0.2397 1.0 O O4 4 0.0759 0.8636 0.5000 1.0 O O5 4 0.0760 0.8629 0.0000 1.0 O O6 4 0.1025 0.4007 0.0000 1.0 ]

MPTS-52

mp-730

P2Pt

data_[P8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7548] _cell_length_b [5.7548] _cell_length_c [5.7548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [P2Pt] _chemical_formula_sum '[P8 Pt4]' _cell_volume [190.5838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 8 0.1100 0.6100 0.8900 1.0 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-782

Te2Pd

data_[Te2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1163] _cell_length_b [4.1163] _cell_length_c [5.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pd] _chemical_formula_sum '[Te2 Pd1]' _cell_volume [75.8757] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2630 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-2480

OsSe2

data_[Os4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0153] _cell_length_b [6.0153] _cell_length_c [6.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [OsSe2] _chemical_formula_sum '[Os4 Se8]' _cell_volume [217.6619] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1224 0.6224 0.8776 1.0 ]

MPTS-52

mp-19202

MgCr2O4

data_[Mg8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4754] _cell_length_b [8.4754] _cell_length_c [8.4754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgCr2O4] _chemical_formula_sum '[Mg8 Cr16 O32]' _cell_volume [608.8094] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.5000 1.0 Cr Cr1 16 0.1250 0.1250 0.1250 1.0 O O2 32 0.1143 0.1143 0.8857 1.0 ]

MPTS-52

mp-762

PtS2

data_[Pt1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.5801] _cell_length_b [3.5801] _cell_length_c [6.2509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PtS2] _chemical_formula_sum '[Pt1 S2]' _cell_volume [69.3833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 S S1 2 0.3333 0.6667 0.1965 1.0 ]

MPTS-52

mp-20787

FeB

data_[Fe4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4082] _cell_length_b [2.9486] _cell_length_c [3.9976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeB] _chemical_formula_sum '[Fe4 B4]' _cell_volume [63.7477] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1781 0.2500 0.1201 1.0 B B1 4 0.0342 0.2500 0.6187 1.0 ]

MPTS-52

mp-569610

CoI2

data_[Co1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9387] _cell_length_b [3.9387] _cell_length_c [6.6667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CoI2] _chemical_formula_sum '[Co1 I2]' _cell_volume [89.5652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1.0 I I1 2 0.3333 0.6667 0.2302 1.0 ]

MPTS-52

mp-1115

PtSe2

data_[Pt1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7610] _cell_length_b [3.7610] _cell_length_c [6.1180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PtSe2] _chemical_formula_sum '[Pt1 Se2]' _cell_volume [74.9463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pt Pt0 1 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.3333 0.6667 0.2136 1.0 ]

MPTS-52

mp-1848

Te2Ru

data_[Te8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.4662] _cell_length_b [6.4662] _cell_length_c [6.4662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Te2Ru] _chemical_formula_sum '[Te8 Ru4]' _cell_volume [270.3583] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1275 0.6275 0.8725 1.0 Ru Ru1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-12067

MnAl

data_[Mn1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [2.9479] _cell_length_b [2.9479] _cell_length_c [2.9479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnAl] _chemical_formula_sum '[Mn1 Al1]' _cell_volume [25.6175] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-20465

As2Pd

data_[As8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0865] _cell_length_b [6.0865] _cell_length_c [6.0865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [As2Pd] _chemical_formula_sum '[As8 Pd4]' _cell_volume [225.4760] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 8 0.1168 0.6168 0.8832 1.0 Pd Pd1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-558139

CuS

data_[Cu2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3432] _cell_length_b [3.3432] _cell_length_c [6.1798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CuS] _chemical_formula_sum '[Cu2 S2]' _cell_volume [59.8180] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.3333 0.6667 0.2500 1.0 S S1 2 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-1237404

Ca2Mg5(SiO3)8

data_[Ca4Mg10Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [10.6756] _cell_length_b [19.4643] _cell_length_c [5.4709] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5107] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Mg5(SiO3)8] _chemical_formula_sum '[Ca4 Mg10 Si16 O48]' _cell_volume [1100.5610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.3143 0.5000 1.0 Mg Mg1 4 0.0000 0.1332 0.5000 1.0 Mg Mg2 4 0.0000 0.1804 0.0000 1.0 Mg Mg3 2 0.0000 0.0000 0.0000 1.0 Si Si4 8 0.2160 0.4256 0.1562 1.0 Si Si5 8 0.2483 0.5851 0.6770 1.0 O O6 8 0.0614 0.2227 0.7222 1.0 O O7 8 0.1110 0.1178 0.2505 1.0 O O8 8 0.1290 0.9292 0.7761 1.0 O O9 8 0.1572 0.3903 0.8687 1.0 O O10 8 0.1638 0.3882 0.3918 1.0 O O11 4 0.1424 0.5000 0.1338 1.0 O O12 4 0.2332 0.0000 0.3105 1.0 ]

MPTS-52

mp-1915

Fe2B

data_[Fe8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.0638] _cell_length_b [5.0638] _cell_length_c [4.2364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Fe2B] _chemical_formula_sum '[Fe8 B4]' _cell_volume [108.6297] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1661 0.6661 0.5000 1.0 B B1 4 0.0000 0.0000 0.2500 1.0 ]

MPTS-52

mp-608385

MgWO4

data_[Mg2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.3131] _cell_length_b [5.0782] _cell_length_c [5.6116] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [MgWO4] _chemical_formula_sum '[Mg2 W2 O8]' _cell_volume [144.6048] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.3278 0.2500 1.0 W W1 2 0.0000 0.1783 0.7500 1.0 O O2 4 0.2255 0.0252 0.1020 1.0 O O3 4 0.2538 0.4351 0.8783 1.0 ]

MPTS-52

mp-22880

FeBr2

data_[Fe1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7280] _cell_length_b [3.7280] _cell_length_c [6.5578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [FeBr2] _chemical_formula_sum '[Fe1 Br2]' _cell_volume [78.9303] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.7713 1.0 ]

MPTS-52

mp-2142

Te2Os

data_[Te8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.4712] _cell_length_b [6.4712] _cell_length_c [6.4712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Te2Os] _chemical_formula_sum '[Te8 Os4]' _cell_volume [270.9923] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 8 0.1279 0.6279 0.8721 1.0 Os Os1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-640266

Ca3Al2O6

data_[Ca9Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [7.6678] _cell_length_b [7.6678] _cell_length_c [7.6678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3Al2O6] _chemical_formula_sum '[Ca9 Al6 O18]' _cell_volume [450.8307] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2078 0.2078 0.2078 1.0 Ca Ca1 1 0.5000 0.5000 0.5000 1.0 Al Al2 3 0.0000 0.0000 0.5000 1.0 Al Al3 3 0.0000 0.5000 0.5000 1.0 O O4 12 0.0000 0.2627 0.5000 1.0 O O5 6 0.0000 0.0000 0.2667 1.0 ]

MPTS-52

mp-571122

FeI2

data_[Fe1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0109] _cell_length_b [4.0109] _cell_length_c [7.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [FeI2] _chemical_formula_sum '[Fe1 I2]' _cell_volume [101.5639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 I I1 2 0.3333 0.6667 0.2222 1.0 ]

MPTS-52

mp-1197460

Al4Fe(SiO6)2

data_[Al16Fe4Si8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [17.0122] _cell_length_b [7.8736] _cell_length_c [5.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Al4Fe(SiO6)2] _chemical_formula_sum '[Al16 Fe4 Si8 O48]' _cell_volume [755.5654] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 8 0.0859 0.2296 0.2500 1.0 Al Al1 8 0.1731 0.5000 0.0000 1.0 Fe Fe2 4 0.0000 0.3760 0.7500 1.0 Si Si3 8 0.1690 0.1347 0.7500 1.0 O O4 16 0.1611 0.2584 0.5143 1.0 O O5 8 0.0000 0.2547 0.0346 1.0 O O6 8 0.0965 0.4803 0.2500 1.0 O O7 8 0.0969 0.0003 0.2500 1.0 O O8 8 0.2466 0.4728 0.2500 1.0 ]

MPTS-52

mp-568690

CdBr2

data_[Cd3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0773] _cell_length_b [4.0773] _cell_length_c [20.5601] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdBr2] _chemical_formula_sum '[Cd3 Br6]' _cell_volume [296.0135] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 3 0.0000 0.0000 0.0000 1.0 Br Br1 6 0.0000 0.0000 0.2571 1.0 ]

MPTS-52

mp-22684

Fe2NiO4

data_[Fe16Ni8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4800] _cell_length_b [8.4800] _cell_length_c [8.4800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Fe2NiO4] _chemical_formula_sum '[Fe16 Ni8 O32]' _cell_volume [609.8049] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 16 0.1250 0.1250 0.6250 1.0 Ni Ni1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1159 0.1159 0.3841 1.0 ]

MPTS-52

mp-23022

KClO3

data_[K2Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7512] _cell_length_b [5.7013] _cell_length_c [7.2278] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KClO3] _chemical_formula_sum '[K2 Cl2 O6]' _cell_volume [185.0278] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3581 0.2500 0.7097 1.0 Cl Cl1 2 0.1197 0.2500 0.1809 1.0 O O2 4 0.1439 0.0377 0.3094 1.0 O O3 2 0.3912 0.2500 0.1169 1.0 ]

MPTS-52

mp-22555

RhS2

data_[Rh4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [5.7728] _cell_length_b [5.7728] _cell_length_c [5.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RhS2] _chemical_formula_sum '[Rh4 S8]' _cell_volume [192.3765] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 4 0.0000 0.0000 0.0000 1.0 S S1 8 0.1091 0.6091 0.8909 1.0 ]

MPTS-52

mp-122

Ba

data_[Ba2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [5.0303] _cell_length_b [5.0303] _cell_length_c [5.0303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ba] _chemical_formula_sum '[Ba2]' _cell_volume [127.2863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-1922

RuSe2

data_[Ru4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.0085] _cell_length_b [6.0085] _cell_length_c [6.0085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [RuSe2] _chemical_formula_sum '[Ru4 Se8]' _cell_volume [216.9183] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 4 0.0000 0.0000 0.0000 1.0 Se Se1 8 0.1208 0.6208 0.8792 1.0 ]

MPTS-52

mp-30034

MgBr2

data_[Mg1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8848] _cell_length_b [3.8848] _cell_length_c [7.0261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MgBr2] _chemical_formula_sum '[Mg1 Br2]' _cell_volume [91.8275] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.2146 1.0 ]

MPTS-52

mp-22070

CeF3

data_[Ce6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1779] _cell_length_b [7.1779] _cell_length_c [7.1108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [CeF3] _chemical_formula_sum '[Ce6 F18]' _cell_volume [317.2834] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 6 0.0000 0.3262 0.5000 1.0 F F1 12 0.0053 0.3462 0.8328 1.0 F F2 4 0.3333 0.6667 0.0124 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]

MPTS-52

mp-648988

NaLiCO3

data_[Na3Li3C3O9] 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 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.9563] _cell_length_b [7.9563] _cell_length_c [4.6055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaLiCO3] _chemical_formula_sum '[Na3 Li3 C3 O9]' _cell_volume [252.4795] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1.0 Na Na1 1 0.3333 0.6667 0.0000 1.0 Na Na2 1 0.6667 0.3333 0.0000 1.0 Li Li3 3 0.0102 0.5051 0.5000 1.0 C C4 1 0.0000 0.0000 0.0000 1.0 C C5 1 0.3333 0.6667 0.5000 1.0 C C6 1 0.6667 0.3333 0.5000 1.0 O O7 3 0.0261 0.5131 0.0000 1.0 O O8 3 0.1785 0.3569 0.0000 1.0 O O9 3 0.1890 0.0945 0.0000 1.0 ]

MPTS-52

mp-1190767

PrF3

data_[Pr6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1570] _cell_length_b [7.1570] _cell_length_c [7.1471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [PrF3] _chemical_formula_sum '[Pr6 F18]' _cell_volume [317.0469] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.0000 0.3301 0.5000 1.0 F F1 12 0.0100 0.3492 0.8346 1.0 F F2 4 0.3333 0.6667 0.4771 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]

MPTS-52

mp-30033

CoBr2

data_[Co1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7379] _cell_length_b [3.7379] _cell_length_c [6.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CoBr2] _chemical_formula_sum '[Co1 Br2]' _cell_volume [83.5694] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1.0 Br Br1 2 0.3333 0.6667 0.2069 1.0 ]

MPTS-52

mp-2132

CrN

data_[Cr4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.1473] _cell_length_b [4.1473] _cell_length_c [4.1473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrN] _chemical_formula_sum '[Cr4 N4]' _cell_volume [71.3332] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.5000 1.0 N N1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-1190485

CaSO6

data_[Ca4S4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [9.4228] _cell_length_b [16.5042] _cell_length_c [9.6157] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8482] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaSO6] _chemical_formula_sum '[Ca4 S4 O24]' _cell_volume [1457.9537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2431 0.5000 1.0 S S1 4 0.0000 0.2527 0.0000 1.0 O O2 8 0.1342 0.2975 0.0488 1.0 O O3 8 0.2444 0.2148 0.4647 1.0 O O4 4 0.0000 0.1119 0.5000 1.0 O O5 4 0.0000 0.3729 0.5000 1.0 ]

MPTS-52

mp-399

Te2Pt

data_[Te2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [5.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pt] _chemical_formula_sum '[Te2 Pt1]' _cell_volume [77.5203] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2549 1.0 Pt Pt1 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-8

Re

data_[Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.7811] _cell_length_b [2.7811] _cell_length_c [4.4971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Re] _chemical_formula_sum '[Re2]' _cell_volume [30.1220] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.3333 0.6667 0.2500 1.0 ]

MPTS-52

mp-1191157

NdF3

data_[Nd6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [7.1134] _cell_length_b [7.1134] _cell_length_c [7.0825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [NdF3] _chemical_formula_sum '[Nd6 F18]' _cell_volume [310.3668] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.3305 0.5000 1.0 F F1 12 0.0075 0.3477 0.8340 1.0 F F2 4 0.3333 0.6667 0.4840 1.0 F F3 2 0.0000 0.0000 0.2500 1.0 ]

MPTS-52

mp-2845

SbPt

data_[Sb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2081] _cell_length_b [4.2081] _cell_length_c [5.5894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [SbPt] _chemical_formula_sum '[Sb2 Pt2]' _cell_volume [85.7188] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.3333 0.6667 0.2500 1.0 Pt Pt1 2 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-562

Sb2Pt

data_[Sb8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.5489] _cell_length_b [6.5489] _cell_length_c [6.5489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [Sb2Pt] _chemical_formula_sum '[Sb8 Pt4]' _cell_volume [280.8635] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 8 0.1253 0.6253 0.8747 1.0 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-22861

NiBi

data_[Ni2Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5913] _cell_length_b [3.5913] _cell_length_c [7.2470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiBi] _chemical_formula_sum '[Ni2 Bi2]' _cell_volume [80.9455] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.3333 0.6667 0.2500 1.0 Bi Bi1 2 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-23210

MgCl2

data_[Mg3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6759] _cell_length_b [3.6759] _cell_length_c [19.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [MgCl2] _chemical_formula_sum '[Mg3 Cl6]' _cell_volume [230.7894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.0000 1.0 Cl Cl1 6 0.0000 0.0000 0.2637 1.0 ]

MPTS-52

mp-564

TePd

data_[Te2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2119] _cell_length_b [4.2119] _cell_length_c [5.7502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TePd] _chemical_formula_sum '[Te2 Pd2]' _cell_volume [88.3426] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.3333 0.6667 0.2500 1.0 Pd Pd1 2 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-696752

KP(HO2)2

data_[K4P4H8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [I-42d] _cell_length_a [7.5637] _cell_length_b [7.5637] _cell_length_c [7.0128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KP(HO2)2] _chemical_formula_sum '[K4 P4 H8 O16]' _cell_volume [401.2022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1.0 P P1 4 0.0000 0.0000 0.0000 1.0 H H2 8 0.1405 0.7500 0.1250 1.0 O O3 16 0.0901 0.1429 0.8731 1.0 ]

MPTS-52

mp-248

Fe2N

data_[Fe6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.7523] _cell_length_b [4.7523] _cell_length_c [4.3206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Fe2N] _chemical_formula_sum '[Fe6 N3]' _cell_volume [84.5029] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.3303 0.2520 1.0 N N1 2 0.3333 0.6667 0.5000 1.0 N N2 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-2482

CaC2

data_[Ca2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8865] _cell_length_b [3.8865] _cell_length_c [6.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca2 C4]' _cell_volume [96.7173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4014 1.0 ]

MPTS-52

mp-724172

NClO4

data_[N4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7113] _cell_length_b [7.7113] _cell_length_c [7.7113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NClO4] _chemical_formula_sum '[N4 Cl4 O16]' _cell_volume [458.5370] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ N N0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1094 0.1094 0.8906 1.0 ]

MPTS-52

mp-6227

Ca2ZnSi2O7

data_[Ca4Zn2Si4O14] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.9061] _cell_length_b [7.9061] _cell_length_c [5.0594] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2ZnSi2O7] _chemical_formula_sum '[Ca4 Zn2 Si4 O14]' _cell_volume [316.2475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1698 0.3302 0.4983 1.0 Zn Zn1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.1407 0.6407 0.9340 1.0 O O3 8 0.0825 0.8141 0.7790 1.0 O O4 4 0.1422 0.6422 0.2527 1.0 O O5 2 0.0000 0.5000 0.8161 1.0 ]

MPTS-52

mp-27721

AsH3

data_[As4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4_232] _cell_length_a [5.9348] _cell_length_b [5.9348] _cell_length_c [5.9348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [208] _chemical_formula_structural [AsH3] _chemical_formula_sum '[As4 H12]' _cell_volume [209.0340] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.2500 0.2500 0.2500 1.0 H H1 12 0.0000 0.1796 0.5000 1.0 ]

MPTS-52

mp-27719

Al2CuO4

data_[Al16Cu8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1559] _cell_length_b [8.1559] _cell_length_c [8.1559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2CuO4] _chemical_formula_sum '[Al16 Cu8 O32]' _cell_volume [542.5279] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.1250 0.1250 0.6250 1.0 Cu Cu1 8 0.0000 0.0000 0.0000 1.0 O O2 32 0.1103 0.1103 0.3897 1.0 ]

MPTS-52

mp-19410

ZnCr2O4

data_[Zn8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4789] _cell_length_b [8.4789] _cell_length_c [8.4789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZnCr2O4] _chemical_formula_sum '[Zn8 Cr16 O32]' _cell_volume [609.5582] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.0000 0.0000 0.5000 1.0 Cr Cr1 16 0.1250 0.1250 0.1250 1.0 O O2 32 0.1137 0.1137 0.8863 1.0 ]

MPTS-52

mp-608016

Mg(FeO2)2

data_[Mg8Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5427] _cell_length_b [8.5427] _cell_length_c [8.5427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(FeO2)2] _chemical_formula_sum '[Mg8 Fe16 O32]' _cell_volume [623.4205] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1.0 Fe Fe1 16 0.1250 0.1250 0.6250 1.0 O O2 32 0.1148 0.1148 0.3852 1.0 ]

MPTS-52

mp-1129406

Ca2Mg5(SiO3)8

data_[Ca4Mg10Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [9.9968] _cell_length_b [18.3822] _cell_length_c [5.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2Mg5(SiO3)8] _chemical_formula_sum '[Ca4 Mg10 Si16 O48]' _cell_volume [948.8877] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2785 0.5000 1.0 Mg Mg1 4 0.0000 0.0939 0.5000 1.0 Mg Mg2 4 0.0000 0.1779 0.0000 1.0 Mg Mg3 2 0.0000 0.0000 0.0000 1.0 Si Si4 8 0.2112 0.3293 0.1976 1.0 Si Si5 8 0.2211 0.4162 0.7068 1.0 O O6 8 0.1112 0.0874 0.2113 1.0 O O7 8 0.1194 0.1727 0.7236 1.0 O O8 8 0.1322 0.2536 0.2058 1.0 O O9 8 0.1547 0.3673 0.9056 1.0 O O10 8 0.1576 0.3801 0.4179 1.0 O O11 4 0.0854 0.0000 0.6808 1.0 O O12 4 0.1661 0.5000 0.7053 1.0 ]

MPTS-52

mp-613523

Fe3C

data_[Fe12C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0473] _cell_length_b [7.0413] _cell_length_c [4.6572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Fe3C] _chemical_formula_sum '[Fe12 C4]' _cell_volume [165.5142] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.1686 0.0775 0.3473 1.0 Fe Fe1 4 0.0498 0.2500 0.8397 1.0 C C2 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-638731

LaCO3F

data_[La3C3O9F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2934] _cell_length_b [7.2934] _cell_length_c [4.9738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [LaCO3F] _chemical_formula_sum '[La3 C3 O9 F3]' _cell_volume [229.1293] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.3282 0.0000 1.0 C C1 3 0.0000 0.5997 0.5000 1.0 O O2 6 0.0000 0.6838 0.2714 1.0 O O3 3 0.0000 0.4204 0.5000 1.0 F F4 2 0.3333 0.6667 0.0000 1.0 F F5 1 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-30530

TlClO4

data_[Tl4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7856] _cell_length_b [7.7856] _cell_length_c [7.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlClO4] _chemical_formula_sum '[Tl4 Cl4 O16]' _cell_volume [471.9373] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1088 0.1088 0.8912 1.0 ]

MPTS-52

mp-6094

Ca2MgSi2O7

data_[Ca4Mg2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.9079] _cell_length_b [7.9079] _cell_length_c [5.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2MgSi2O7] _chemical_formula_sum '[Ca4 Mg2 Si4 O14]' _cell_volume [315.9899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1699 0.3301 0.4973 1.0 Mg Mg1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.1409 0.6409 0.9307 1.0 O O3 8 0.0820 0.8152 0.7809 1.0 O O4 4 0.1427 0.6427 0.2505 1.0 O O5 2 0.0000 0.5000 0.8135 1.0 ]

MPTS-52

mp-871

FeSi

data_[Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.4482] _cell_length_b [4.4482] _cell_length_c [4.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [FeSi] _chemical_formula_sum '[Fe4 Si4]' _cell_volume [88.0155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1363 0.1363 0.1363 1.0 Si Si1 4 0.1592 0.3408 0.6592 1.0 ]

MPTS-52

mp-546633

KClO4

data_[K4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6290] _cell_length_b [7.6290] _cell_length_c [7.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KClO4] _chemical_formula_sum '[K4 Cl4 O16]' _cell_volume [444.0235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1109 0.1109 0.6109 1.0 ]

MPTS-52

mp-22968

NaClO4

data_[Na4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.1845] _cell_length_b [6.5891] _cell_length_c [7.1792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaClO4] _chemical_formula_sum '[Na4 Cl4 O16]' _cell_volume [339.8588] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3363 0.7500 1.0 Cl Cl1 4 0.0000 0.1681 0.2500 1.0 O O2 8 0.0000 0.2990 0.0860 1.0 O O3 8 0.1648 0.0381 0.2500 1.0 ]

MPTS-52

mp-551758

AgClO4

data_[Ag4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3439] _cell_length_b [7.3439] _cell_length_c [7.3439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AgClO4] _chemical_formula_sum '[Ag4 Cl4 O16]' _cell_volume [396.0714] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.5000 1.0 Cl Cl1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.1153 0.1153 0.8847 1.0 ]

MPTS-52

mp-546711

CsClO4

data_[Cs4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1056] _cell_length_b [8.1056] _cell_length_c [8.1056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CsClO4] _chemical_formula_sum '[Cs4 Cl4 O16]' _cell_volume [532.5452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.2500 0.2500 0.2500 1.0 Cl Cl1 4 0.2500 0.2500 0.7500 1.0 O O2 16 0.1456 0.1456 0.6456 1.0 ]

MPTS-52

mp-4155

Ca2Nb2O7

data_[Ca16Nb16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5834] _cell_length_b [10.5834] _cell_length_c [10.5834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ca2Nb2O7] _chemical_formula_sum '[Ca16 Nb16 O56]' _cell_volume [1185.4366] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 16 0.1250 0.1250 0.6250 1.0 Nb Nb1 16 0.1250 0.1250 0.1250 1.0 O O2 48 0.0000 0.0000 0.1926 1.0 O O3 8 0.0000 0.0000 0.5000 1.0 ]

MPTS-52

mp-2630

SrC2

data_[Sr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1296] _cell_length_b [4.1296] _cell_length_c [6.8151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SrC2] _chemical_formula_sum '[Sr2 C4]' _cell_volume [116.2231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4073 1.0 ]

MPTS-52

mp-1804

Fe3N

data_[Fe6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [4.6588] _cell_length_b [4.6588] _cell_length_c [4.3222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Fe3N] _chemical_formula_sum '[Fe6 N2]' _cell_volume [81.2420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.0000 0.3268 0.0000 1.0 N N1 2 0.3333 0.6667 0.7500 1.0 ]

MPTS-52

mp-6440

CaTiSiO5

data_[Ca4Ti4Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [C2/c] _cell_length_a [6.6637] _cell_length_b [8.7737] _cell_length_c [7.1305] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaTiSiO5] _chemical_formula_sum '[Ca4 Ti4 Si4 O20]' _cell_volume [380.6526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1717 0.2500 1.0 Ti Ti1 4 0.0000 0.5000 0.0000 1.0 Si Si2 4 0.0000 0.1803 0.7500 1.0 O O3 8 0.0991 0.2865 0.6156 1.0 O O4 8 0.1860 0.0633 0.9078 1.0 O O5 4 0.0000 0.4311 0.2500 1.0 ]

MPTS-52

mp-644852

BaCa(CO3)2

data_[Ba2Ca2C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [6.7061] _cell_length_b [5.2690] _cell_length_c [8.4910] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [BaCa(CO3)2] _chemical_formula_sum '[Ba2 Ca2 C4 O12]' _cell_volume [285.9907] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2838 0.5055 0.6367 1.0 Ca Ca1 2 0.2117 0.5008 0.1158 1.0 C C2 2 0.2488 0.0102 0.8827 1.0 C C3 2 0.2499 0.9892 0.3806 1.0 O O4 2 0.1391 0.8221 0.9141 1.0 O O5 2 0.1404 0.0124 0.4819 1.0 O O6 2 0.1758 0.2397 0.8828 1.0 O O7 2 0.3094 0.1878 0.3165 1.0 O O8 2 0.3138 0.7656 0.3498 1.0 O O9 2 0.4181 0.9667 0.8457 1.0 ]

MPTS-52

mp-546118

NaClO4

data_[Na4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3801] _cell_length_b [7.3801] _cell_length_c [7.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaClO4] _chemical_formula_sum '[Na4 Cl4 O16]' _cell_volume [401.9594] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.2500 1.0 Cl Cl1 4 0.2500 0.2500 0.7500 1.0 O O2 16 0.1355 0.1355 0.8645 1.0 ]

MPTS-52

mp-1995

PrC2

data_[Pr2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8804] _cell_length_b [3.8804] _cell_length_c [6.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PrC2] _chemical_formula_sum '[Pr2 C4]' _cell_volume [98.2398] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.4006 1.0 ]

MPTS-52

mp-111

Ne

data_[Ne4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ne 4.79 1.54 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3038] _cell_length_b [4.3038] _cell_length_c [4.3038] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ne] _chemical_formula_sum '[Ne4]' _cell_volume [79.7194] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ne Ne0 4 0.0000 0.0000 0.0000 1.0 ]

MPTS-52

mp-2297

NdC2

data_[Nd2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8424] _cell_length_b [3.8424] _cell_length_c [6.4697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdC2] _chemical_formula_sum '[Nd2 C4]' _cell_volume [95.5198] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1.0 C C1 4 0.0000 0.0000 0.3997 1.0 ]

MPTS-52

mp-1180571

Nb2FeO6

data_[Nb8Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.9551] _cell_length_b [5.8315] _cell_length_c [5.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nb2FeO6] _chemical_formula_sum '[Nb8 Fe4 O24]' _cell_volume [465.1129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1652 0.1751 0.9841 1.0 Fe Fe1 4 0.0000 0.3535 0.2500 1.0 O O2 8 0.0825 0.3874 0.9086 1.0 O O3 8 0.1021 0.0888 0.2956 1.0 O O4 8 0.2413 0.1386 0.6607 1.0 ]

MPTS-52

mp-559691

Ca2Al2SiO7

data_[Ca4Al4Si2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P-42_1m] _cell_length_a [7.6764] _cell_length_b [7.6764] _cell_length_c [5.1908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [Ca2Al2SiO7] _chemical_formula_sum '[Ca4 Al4 Si2 O14]' _cell_volume [305.8775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1556 0.6556 0.4839 1.0 Al Al1 4 0.1439 0.3561 0.9746 1.0 Si Si2 2 0.0000 0.0000 0.0000 1.0 O O3 8 0.0931 0.1514 0.8221 1.0 O O4 4 0.1445 0.3555 0.3081 1.0 O O5 2 0.0000 0.5000 0.8205 1.0 ]

MPTS-52

mp-5594

Sc2Si2O7

data_[Sc4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [6.5577] _cell_length_b [8.5911] _cell_length_c [4.7369] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8751] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc2Si2O7] _chemical_formula_sum '[Sc4 Si4 O14]' _cell_volume [260.1592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.3103 0.0000 1.0 Si Si1 4 0.2237 0.0000 0.4066 1.0 O O2 8 0.2348 0.1575 0.2115 1.0 O O3 4 0.1054 0.5000 0.2804 1.0 O O4 2 0.0000 0.0000 0.5000 1.0 ]

MPTS-52

mp-550759

RbClO4

data_[Rb4Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7769] _cell_length_b [7.7769] _cell_length_c [7.7769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbClO4] _chemical_formula_sum '[Rb4 Cl4 O16]' _cell_volume [470.3533] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.0000 0.5000 1.0 O O2 16 0.1088 0.1088 0.3912 1.0 ]