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MPTS-52
mp-29165
Li3Si3Ag2
data_[Li6Si6Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4_2/nnm] _cell_length_a [6.2337] _cell_length_b [6.2337] _cell_length_c [6.3380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [134] _chemical_formula_structural [Li3Si3Ag2] _chemical_formula_sum '[Li6 Si6 Ag4]' _cell_volume [246.2890] _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 [ Li Li0 4 0.2500 0.2500 0.7500 1.0 Li Li1 2 0.0000 0.0000 0.0000 1.0 Si Si2 4 0.0000 0.5000 0.0000 1.0 Si Si3 2 0.0000 0.0000 0.5000 1.0 Ag Ag4 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-29157
Si3P2Pt
data_[Si6P4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.8891] _cell_length_b [5.5239] _cell_length_c [8.1495] _cell_angle_alpha [91.3941] _cell_angle_beta [93.5259] _cell_angle_gamma [107.9517] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Si3P2Pt] _chemical_formula_sum '[Si6 P4 Pt2]' _cell_volume [208.7677] _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 [ Si Si0 1 0.0566 0.4526 0.3964 1.0 Si Si1 1 0.1780 0.7550 0.8041 1.0 Si Si2 1 0.3533 0.0245 0.2333 1.0 Si Si3 1 0.5611 0.3313 0.6699 1.0 Si Si4 1 0.6666 0.9624 0.7548 1.0 Si Si5 1 0.6670 0.6078 0.0735 1.0 P P6 1 0.1924 0.1182 0.4796 1.0 P P7 1 0.2950 0.3971 0.8856 1.0 P P8 1 0.4950 0.6920 0.3181 1.0 P P9 1 0.7952 0.2698 0.1635 1.0 Pt Pt10 1 0.8523 0.7162 0.5581 1.0 Pt Pt11 1 0.9998 0.9987 0.0008 1.0 ]
MPTS-52
mp-9459
Y4C5
data_[Y8C10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [6.6063] _cell_length_b [11.9959] _cell_length_c [3.6834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Y4C5] _chemical_formula_sum '[Y8 C10]' _cell_volume [291.9059] _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 [ Y Y0 4 0.1068 0.8040 0.5000 1.0 Y Y1 4 0.2434 0.0429 0.0000 1.0 C C2 4 0.0975 0.3447 0.0000 1.0 C C3 4 0.1396 0.2361 0.0000 1.0 C C4 2 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-29156
NaTa3N5
data_[Na4Ta12N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0392] _cell_length_b [10.2611] _cell_length_c [10.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaTa3N5] _chemical_formula_sum '[Na4 Ta12 N20]' _cell_volume [432.0530] _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 0.4961 0.2500 1.0 Ta Ta1 8 0.0000 0.1398 0.5468 1.0 Ta Ta2 4 0.0000 0.2034 0.2500 1.0 N N3 8 0.0000 0.0453 0.1215 1.0 N N4 8 0.0000 0.3210 0.0789 1.0 N N5 4 0.0000 0.2535 0.7500 1.0 ]
MPTS-52
mp-1102941
PN2
data_[P4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.7967] _cell_length_b [4.7981] _cell_length_c [7.4961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [PN2] _chemical_formula_sum '[P4 N8]' _cell_volume [172.5256] _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 4 0.0061 0.2611 0.1251 1.0 N N1 4 0.1073 0.5249 0.2408 1.0 N N2 4 0.2366 0.8570 0.5094 1.0 ]
MPTS-52
mp-29155
TlB3O5
data_[Tl4B12O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.4261] _cell_length_b [8.3941] _cell_length_c [10.4078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [TlB3O5] _chemical_formula_sum '[Tl4 B12 O20]' _cell_volume [474.0490] _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 0.0402 0.2681 0.1369 1.0 B B1 4 0.0345 0.5645 0.8083 1.0 B B2 4 0.0895 0.3489 0.6446 1.0 B B3 4 0.2041 0.8815 0.0410 1.0 O O4 4 0.0626 0.9433 0.9455 1.0 O O5 4 0.0663 0.7246 0.7913 1.0 O O6 4 0.1468 0.0075 0.6081 1.0 O O7 4 0.1859 0.4608 0.7425 1.0 O O8 4 0.2001 0.7256 0.0791 1.0 ]
MPTS-52
mp-29132
RuCl2O
data_[Ru2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5839] _cell_length_b [3.6939] _cell_length_c [12.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RuCl2O] _chemical_formula_sum '[Ru2 Cl4 O2]' _cell_volume [168.0387] _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 [ Ru Ru0 2 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.5000 0.3727 1.0 O O2 2 0.0000 0.5000 0.0000 1.0 ]
MPTS-52
mp-9462
CsTeSe3
data_[Cs4Te4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7116] _cell_length_b [6.8673] _cell_length_c [13.8164] _cell_angle_alpha [90.0000] _cell_angle_beta [96.1452] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsTeSe3] _chemical_formula_sum '[Cs4 Te4 Se12]' _cell_volume [727.4769] _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 0.1438 0.1125 0.3608 1.0 Te Te1 4 0.3742 0.5642 0.6269 1.0 Se Se2 4 0.1189 0.5935 0.4730 1.0 Se Se3 4 0.3513 0.0041 0.7097 1.0 Se Se4 4 0.4523 0.1999 0.5839 1.0 ]
MPTS-52
mp-29167
Sr(NiP)2
data_[Sr6Ni12P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9504] _cell_length_b [10.5529] _cell_length_c [11.8476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sr(NiP)2] _chemical_formula_sum '[Sr6 Ni12 P12]' _cell_volume [493.9092] _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 [ Sr Sr0 4 0.0000 0.0000 0.3165 1.0 Sr Sr1 2 0.0000 0.0000 0.0000 1.0 Ni Ni2 8 0.0000 0.2608 0.1566 1.0 Ni Ni3 4 0.0000 0.2293 0.5000 1.0 P P4 8 0.0000 0.3408 0.3356 1.0 P P5 4 0.0000 0.3811 0.0000 1.0 ]
MPTS-52
mp-1200842
CdH8C2S2(N2Cl)2
data_[Cd2H16C4S4N8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [13.2178] _cell_length_b [6.1370] _cell_length_c [7.2392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CdH8C2S2(N2Cl)2] _chemical_formula_sum '[Cd2 H16 C4 S4 N8 Cl4]' _cell_volume [587.2285] _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 [ Cd Cd0 2 0.0000 0.7208 0.9906 1.0 H H1 4 0.0899 0.3861 0.5669 1.0 H H2 4 0.1263 0.1112 0.5751 1.0 H H3 4 0.1633 0.3999 0.0759 1.0 H H4 4 0.2067 0.6521 0.5532 1.0 C C5 4 0.2429 0.3307 0.5755 1.0 S S6 4 0.1681 0.8718 0.1037 1.0 N N7 4 0.1454 0.2708 0.5666 1.0 N N8 4 0.2359 0.4576 0.0648 1.0 Cl Cl9 2 0.0000 0.3172 0.0723 1.0 Cl Cl10 2 0.0000 0.7420 0.6329 1.0 ]
MPTS-52
mp-581150
Cs2Te10Mo9
data_[Cs12Te60Mo54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.4522] _cell_length_b [10.4522] _cell_length_c [39.7034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs2Te10Mo9] _chemical_formula_sum '[Cs12 Te60 Mo54]' _cell_volume [3756.4139] _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 [ Cs Cs0 6 0.0000 0.0000 0.3011 1.0 Cs Cs1 6 0.0000 0.0000 0.4242 1.0 Te Te2 18 0.0024 0.3752 0.6953 1.0 Te Te3 18 0.0045 0.3728 0.8100 1.0 Te Te4 18 0.0084 0.3753 0.5783 1.0 Te Te5 6 0.0000 0.0000 0.2030 1.0 Mo Mo6 18 0.0147 0.1559 0.0875 1.0 Mo Mo7 18 0.0177 0.1552 0.9703 1.0 Mo Mo8 18 0.0179 0.1547 0.8541 1.0 ]
MPTS-52
mp-504985
Ba(GaPt)2
data_[Ba4Ga8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.6863] _cell_length_b [6.4705] _cell_length_c [8.4708] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8311] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba(GaPt)2] _chemical_formula_sum '[Ba4 Ga8 Pt8]' _cell_volume [471.6599] _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 0.2338 0.1096 0.5022 1.0 Ga Ga1 4 0.0759 0.5786 0.3742 1.0 Ga Ga2 4 0.4400 0.6541 0.6919 1.0 Pt Pt3 4 0.1464 0.6695 0.6734 1.0 Pt Pt4 4 0.3728 0.5955 0.3951 1.0 ]
MPTS-52
mp-504984
USiNi
data_[U4Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2929] _cell_length_b [3.7808] _cell_length_c [6.8803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [USiNi] _chemical_formula_sum '[U4 Si4 Ni4]' _cell_volume [189.7105] _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 [ U U0 4 0.0017 0.7500 0.8677 1.0 Si Si1 4 0.1965 0.7500 0.3729 1.0 Ni Ni2 4 0.1252 0.2500 0.5625 1.0 ]
MPTS-52
mp-29136
Sr6Cu3N5
data_[Sr12Cu6N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2mc] _cell_length_a [8.6948] _cell_length_b [8.6948] _cell_length_c [7.3636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [105] _chemical_formula_structural [Sr6Cu3N5] _chemical_formula_sum '[Sr12 Cu6 N10]' _cell_volume [556.6849] _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 8 0.2669 0.3028 0.7110 1.0 Sr Sr1 2 0.0000 0.0000 0.0031 1.0 Sr Sr2 2 0.0000 0.5000 0.0220 1.0 Cu Cu3 4 0.0000 0.3592 0.4338 1.0 Cu Cu4 2 0.5000 0.5000 0.4721 1.0 N N5 4 0.0000 0.2192 0.2409 1.0 N N6 4 0.2870 0.5000 0.9838 1.0 N N7 2 0.0000 0.5000 0.6318 1.0 ]
MPTS-52
mp-9425
Sr2GaCuSO3
data_[Sr4Ga2Cu2S2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9032] _cell_length_b [3.9032] _cell_length_c [15.8384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [Sr2GaCuSO3] _chemical_formula_sum '[Sr4 Ga2 Cu2 S2 O6]' _cell_volume [241.2961] _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 0.5000 0.1833 1.0 Sr Sr1 2 0.0000 0.5000 0.4132 1.0 Ga Ga2 2 0.0000 0.5000 0.6888 1.0 Cu Cu3 2 0.0000 0.0000 0.0000 1.0 S S4 2 0.0000 0.5000 0.9103 1.0 O O5 4 0.0000 0.0000 0.2872 1.0 O O6 2 0.0000 0.5000 0.5689 1.0 ]
MPTS-52
mp-16945
Sr3(GaN2)2
data_[Sr12Ga8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [5.9925] _cell_length_b [10.3694] _cell_length_c [9.6233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [Sr3(GaN2)2] _chemical_formula_sum '[Sr12 Ga8 N16]' _cell_volume [597.9727] _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 [ Sr Sr0 8 0.1078 0.1541 0.5885 1.0 Sr Sr1 4 0.2500 0.0000 0.9050 1.0 Ga Ga2 4 0.1609 0.2500 0.2500 1.0 Ga Ga3 4 0.2500 0.0000 0.2304 1.0 N N4 8 0.0072 0.0962 0.3327 1.0 N N5 8 0.1221 0.6461 0.3746 1.0 ]
MPTS-52
mp-29151
Li5NCl2
data_[Li15N3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6543] _cell_length_b [3.6543] _cell_length_c [28.8932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li5NCl2] _chemical_formula_sum '[Li15 N3 Cl6]' _cell_volume [334.1503] _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 [ Li Li0 6 0.0000 0.0000 0.0670 1.0 Li Li1 6 0.0000 0.0000 0.3255 1.0 Li Li2 3 -0.0000 -0.0000 0.5000 1.0 N N3 3 0.0000 0.0000 0.0000 1.0 Cl Cl4 6 0.0000 0.0000 0.2182 1.0 ]
MPTS-52
mp-18267
La2Cu(SeO3)4
data_[La4Cu2Se8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.8970] _cell_length_b [7.2131] _cell_length_c [8.4606] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [La2Cu(SeO3)4] _chemical_formula_sum '[La4 Cu2 Se8 O24]' _cell_volume [623.4619] _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 [ La La0 4 0.4138 0.6662 0.7601 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 Se Se2 4 0.1278 0.6752 0.8697 1.0 Se Se3 4 0.3162 0.1787 0.8677 1.0 O O4 4 0.0557 0.6076 0.3258 1.0 O O5 4 0.1434 0.6292 0.6731 1.0 O O6 4 0.2928 0.7188 0.9663 1.0 O O7 4 0.3460 0.1144 0.0720 1.0 O O8 4 0.3877 0.0106 0.7810 1.0 O O9 4 0.4428 0.1568 0.4095 1.0 ]
MPTS-52
mp-9413
Ca2TiSiO6
data_[Ca8Ti4Si4O24] 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 [Fm-3m] _cell_length_a [7.4878] _cell_length_b [7.4878] _cell_length_c [7.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2TiSiO6] _chemical_formula_sum '[Ca8 Ti4 Si4 O24]' _cell_volume [419.8186] _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 8 0.2500 0.2500 0.2500 1.0 Ti Ti1 4 0.0000 0.0000 0.5000 1.0 Si Si2 4 0.0000 0.0000 0.0000 1.0 O O3 24 0.0000 0.0000 0.2395 1.0 ]
MPTS-52
mp-23372
Sn2Bi2O7
data_[Sn16Bi16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7444] _cell_length_b [10.7444] _cell_length_c [10.7444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sn2Bi2O7] _chemical_formula_sum '[Sn16 Bi16 O56]' _cell_volume [1240.3585] _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 [ Sn Sn0 16 0.1250 0.1250 0.1250 1.0 Bi Bi1 16 0.1250 0.1250 0.6250 1.0 O O2 48 0.0000 0.0000 0.2074 1.0 O O3 8 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-1020626
Zr2Ga(PO4)3
data_[Zr12Ga6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.8768] _cell_length_b [8.8768] _cell_length_c [24.1641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Zr2Ga(PO4)3] _chemical_formula_sum '[Zr12 Ga6 P18 O72]' _cell_volume [1648.9753] _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 [ Zr Zr0 12 0.0000 0.0000 0.1493 1.0 Ga Ga1 6 0.0000 -0.0000 0.0000 1.0 P P2 18 0.0000 0.2875 0.2500 1.0 O O3 36 0.0254 0.1986 0.9048 1.0 O O4 36 0.0403 0.2097 0.1988 1.0 ]
MPTS-52
mp-557850
SrFeP(O2F)2
data_[Sr4Fe4P4O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2664] _cell_length_b [12.4417] _cell_length_c [7.8387] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5595] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrFeP(O2F)2] _chemical_formula_sum '[Sr4 Fe4 P4 O16 F8]' _cell_volume [455.3371] _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 [ Sr Sr0 4 0.1455 0.7062 0.1875 1.0 Fe Fe1 2 0.0000 0.0000 0.0000 1.0 Fe Fe2 2 0.5000 0.0000 0.5000 1.0 P P3 4 0.3704 0.1148 0.8048 1.0 O O4 4 0.2239 0.1006 0.9353 1.0 O O5 4 0.2627 0.2184 0.6886 1.0 O O6 4 0.2958 0.6228 0.5578 1.0 O O7 4 0.3180 0.0151 0.6718 1.0 F F8 4 0.1600 0.0594 0.2718 1.0 F F9 4 0.3310 0.6447 0.9492 1.0 ]
MPTS-52
mp-1065583
LaSe
data_[La4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9674] _cell_length_b [5.9627] _cell_length_c [17.1521] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8902] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaSe] _chemical_formula_sum '[La4 Se4]' _cell_volume [609.5229] _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 [ La La0 4 0.2404 0.0000 0.4245 1.0 Se Se1 4 0.2367 0.5000 0.3975 1.0 ]
MPTS-52
mp-555534
K4MnMo4O15
data_[K8Mn2Mo8O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.5686] _cell_length_b [10.5686] _cell_length_c [8.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [K4MnMo4O15] _chemical_formula_sum '[K8 Mn2 Mo8 O30]' _cell_volume [808.3667] _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 6 0.0883 0.3931 0.8597 1.0 K K1 1 0.0000 0.0000 0.0000 1.0 K K2 1 0.0000 0.0000 0.5000 1.0 Mn Mn3 2 0.3333 0.6667 0.5334 1.0 Mo Mo4 6 0.0171 0.3420 0.3602 1.0 Mo Mo5 2 0.3333 0.6667 0.1422 1.0 O O6 6 0.0073 0.2184 0.2087 1.0 O O7 6 0.0168 0.2752 0.5536 1.0 O O8 6 0.1427 0.6367 0.6604 1.0 O O9 6 0.1775 0.6574 0.0496 1.0 O O10 6 0.1865 0.5208 0.3377 1.0 ]
MPTS-52
mp-23380
Tl3PbI5
data_[Tl12Pb4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.1226] _cell_length_b [9.8332] _cell_length_c [16.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Tl3PbI5] _chemical_formula_sum '[Tl12 Pb4 I20]' _cell_volume [1488.1741] _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 0.0620 0.5906 0.2831 1.0 Tl Tl1 4 0.0790 0.6681 0.9741 1.0 Tl Tl2 4 0.2240 0.2035 0.0532 1.0 Pb Pb3 4 0.0787 0.0488 0.7946 1.0 I I4 4 0.0797 0.4965 0.5275 1.0 I I5 4 0.0850 0.3552 0.8643 1.0 I I6 4 0.0974 0.9408 0.3903 1.0 I I7 4 0.2277 0.7149 0.7763 1.0 I I8 4 0.2278 0.8493 0.1471 1.0 ]
MPTS-52
mp-1192972
PbC3S2N(O2F)2
data_[Pb2C6S4N2O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4575] _cell_length_b [7.7669] _cell_length_c [10.4011] _cell_angle_alpha [95.6045] _cell_angle_beta [105.1441] _cell_angle_gamma [102.0360] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PbC3S2N(O2F)2] _chemical_formula_sum '[Pb2 C6 S4 N2 O8 F4]' _cell_volume [561.3153] _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 [ Pb Pb0 2 0.4084 0.7714 0.7011 1.0 C C1 2 0.3341 0.5203 0.7937 1.0 C C2 2 0.3355 0.6990 0.4724 1.0 C C3 2 0.4774 0.0530 0.8099 1.0 S S4 2 0.1120 0.1497 0.3519 1.0 S S5 2 0.1275 0.2683 0.1081 1.0 N N6 2 0.2331 0.2182 0.2528 1.0 O O7 2 0.0349 0.7572 0.6411 1.0 O O8 2 0.0720 0.8183 0.9421 1.0 O O9 2 0.2419 0.1288 0.4745 1.0 O O10 2 0.2558 0.2688 0.0272 1.0 F F11 2 0.0038 0.0472 0.7220 1.0 F F12 2 0.1360 0.4745 0.1521 1.0 ]
MPTS-52
mp-29144
KTe2F9
data_[K2Te4F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9455] _cell_length_b [9.5076] _cell_length_c [9.5806] _cell_angle_alpha [109.6739] _cell_angle_beta [96.0713] _cell_angle_gamma [95.7419] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KTe2F9] _chemical_formula_sum '[K2 Te4 F18]' _cell_volume [417.3510] _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 0.3794 0.2423 0.4565 1.0 Te Te1 2 0.1140 0.5375 0.8084 1.0 Te Te2 2 0.3656 0.0950 0.8229 1.0 F F3 2 0.0167 0.2982 0.2363 1.0 F F4 2 0.1365 0.6009 0.3586 1.0 F F5 2 0.1485 0.9409 0.6405 1.0 F F6 2 0.2130 0.4514 0.0842 1.0 F F7 2 0.2573 0.2630 0.7492 1.0 F F8 2 0.3089 0.7575 0.0324 1.0 F F9 2 0.3451 0.5411 0.6495 1.0 F F10 2 0.3806 0.9065 0.3146 1.0 F F11 2 0.4344 0.0691 0.1554 1.0 ]
MPTS-52
mp-580113
Dy(Zn10Ru)2
data_[Dy8Zn160Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.2635] _cell_length_b [14.2635] _cell_length_c [14.2635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Dy(Zn10Ru)2] _chemical_formula_sum '[Dy8 Zn160 Ru16]' _cell_volume [2901.8798] _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 [ Dy Dy0 8 0.0000 0.0000 0.0000 1.0 Zn Zn1 96 0.0499 0.1843 0.3157 1.0 Zn Zn2 48 0.0000 0.0000 0.3635 1.0 Zn Zn3 16 0.1250 0.1250 0.1250 1.0 Ru Ru4 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-6250
BaTm2ZnO5
data_[Ba4Tm8Zn4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.3035] _cell_length_b [5.7023] _cell_length_c [7.0647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaTm2ZnO5] _chemical_formula_sum '[Ba4 Tm8 Zn4 O20]' _cell_volume [495.6523] _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 0.1019 0.7500 0.0782 1.0 Tm Tm1 4 0.0743 0.2500 0.4005 1.0 Tm Tm2 4 0.2082 0.7500 0.6194 1.0 Zn Zn3 4 0.1503 0.2500 0.8085 1.0 O O4 8 0.0663 0.5004 0.6613 1.0 O O5 8 0.2245 0.0012 0.3612 1.0 O O6 4 0.1017 0.2500 0.0792 1.0 ]
MPTS-52
mp-29150
La3MoO7
data_[La12Mo4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [7.7252] _cell_length_b [7.8091] _cell_length_c [11.1245] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [La3MoO7] _chemical_formula_sum '[La12 Mo4 O28]' _cell_volume [671.1011] _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 [ La La0 4 0.0284 0.5082 0.2462 1.0 La La1 4 0.1972 0.7532 0.5187 1.0 La La2 4 0.2064 0.7468 0.9673 1.0 Mo Mo3 4 0.0011 0.0001 0.7494 1.0 O O4 4 0.0090 0.2601 0.3810 1.0 O O5 4 0.0357 0.2475 0.1172 1.0 O O6 4 0.0784 0.7539 0.7430 1.0 O O7 4 0.1332 0.0482 0.6092 1.0 O O8 4 0.1763 0.4653 0.6259 1.0 O O9 4 0.1935 0.0306 0.8699 1.0 O O10 4 0.2121 0.4659 0.8702 1.0 ]
MPTS-52
mp-29146
VSbO4
data_[V4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [6.6281] _cell_length_b [6.6281] _cell_length_c [6.3075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [VSbO4] _chemical_formula_sum '[V4 Sb4 O16]' _cell_volume [277.1011] _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 [ V V0 4 0.0000 0.0000 0.9929 1.0 Sb Sb1 4 0.0000 0.0000 0.5068 1.0 O O2 8 0.0000 0.3025 0.9949 1.0 O O3 8 0.0000 0.3086 0.5057 1.0 ]
MPTS-52
mp-18320
Mn4Be3Si3TeO12
data_[Mn8Be6Si6Te2O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [8.5258] _cell_length_b [8.5258] _cell_length_c [8.5258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Mn4Be3Si3TeO12] _chemical_formula_sum '[Mn8 Be6 Si6 Te2 O24]' _cell_volume [619.7433] _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 [ Mn Mn0 8 0.1880 0.1880 0.1880 1.0 Be Be1 6 0.0000 0.2500 0.5000 1.0 Si Si2 6 0.0000 0.5000 0.2500 1.0 Te Te3 2 0.0000 0.0000 0.0000 1.0 O O4 24 0.0727 0.3554 0.6446 1.0 ]
MPTS-52
mp-29147
MoCl5
data_[Mo8Cl40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.7278] _cell_length_b [12.3814] _cell_length_c [12.9652] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7228] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MoCl5] _chemical_formula_sum '[Mo8 Cl40]' _cell_volume [1469.9672] _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 [ Mo Mo0 4 0.1194 0.1280 0.8145 1.0 Mo Mo1 4 0.3056 0.6245 0.7936 1.0 Cl Cl2 4 0.0913 0.5193 0.6654 1.0 Cl Cl3 4 0.0937 0.2356 0.9499 1.0 Cl Cl4 4 0.0949 0.7340 0.8133 1.0 Cl Cl5 4 0.0959 0.0220 0.6650 1.0 Cl Cl6 4 0.2778 0.5179 0.9291 1.0 Cl Cl7 4 0.2825 0.7314 0.6449 1.0 Cl Cl8 4 0.2825 0.2409 0.7799 1.0 Cl Cl9 4 0.2842 0.0159 0.9311 1.0 Cl Cl10 4 0.4682 0.5112 0.7583 1.0 Cl Cl11 4 0.4722 0.7344 0.9120 1.0 ]
MPTS-52
mp-29149
Li4NCl
data_[Li12N3Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6594] _cell_length_b [3.6594] _cell_length_c [19.9301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4NCl] _chemical_formula_sum '[Li12 N3 Cl3]' _cell_volume [231.1306] _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 [ Li Li0 6 0.0000 0.0000 0.0972 1.0 Li Li1 6 0.0000 0.0000 0.3451 1.0 N N2 3 0.0000 0.0000 0.0000 1.0 Cl Cl3 3 -0.0000 -0.0000 0.5000 1.0 ]
MPTS-52
mp-29148
Hg2Mo5O16
data_[Hg4Mo10O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.4043] _cell_length_b [5.6402] _cell_length_c [14.5730] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4015] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Hg2Mo5O16] _chemical_formula_sum '[Hg4 Mo10 O32]' _cell_volume [729.0915] _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 [ Hg Hg0 4 0.4113 0.2719 0.8020 1.0 Mo Mo1 4 0.1290 0.1764 0.0866 1.0 Mo Mo2 4 0.2319 0.2770 0.4287 1.0 Mo Mo3 2 0.0000 0.3752 0.7500 1.0 O O4 4 0.0114 0.3225 0.1551 1.0 O O5 4 0.0616 0.1825 0.6770 1.0 O O6 4 0.1199 0.0980 0.4995 1.0 O O7 4 0.1548 0.4061 0.0132 1.0 O O8 4 0.2117 0.4618 0.8340 1.0 O O9 4 0.2786 0.0439 0.3661 1.0 O O10 4 0.3052 0.1434 0.1729 1.0 O O11 4 0.4021 0.3308 0.5205 1.0 ]
MPTS-52
mp-29139
NaAuSe2
data_[Na4Au4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1335] _cell_length_b [8.5950] _cell_length_c [6.8632] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaAuSe2] _chemical_formula_sum '[Na4 Au4 Se8]' _cell_volume [405.9161] _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 0.2710 0.6324 0.4869 1.0 Au Au1 4 0.2152 0.1322 0.5075 1.0 Se Se2 4 0.0180 0.5746 0.7864 1.0 Se Se3 4 0.4109 0.1693 0.2492 1.0 ]
MPTS-52
mp-20221
CoTe(PbO3)2
data_[Co4Te4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0944] _cell_length_b [8.0944] _cell_length_c [8.0944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoTe(PbO3)2] _chemical_formula_sum '[Co4 Te4 Pb8 O24]' _cell_volume [530.3340] _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 Te Te1 4 0.0000 0.0000 0.5000 1.0 Pb Pb2 8 0.2500 0.2500 0.2500 1.0 O O3 24 0.0000 0.0000 0.2554 1.0 ]
MPTS-52
mp-29135
Zr6CoAs2
data_[Zr6Co1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5424] _cell_length_b [7.5424] _cell_length_c [3.5808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Zr6CoAs2] _chemical_formula_sum '[Zr6 Co1 As2]' _cell_volume [176.4126] _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 [ Zr Zr0 3 0.0000 0.2472 0.0000 1.0 Zr Zr1 3 0.0000 0.5865 0.5000 1.0 Co Co2 1 0.0000 0.0000 0.5000 1.0 As As3 2 0.3333 0.6667 0.0000 1.0 ]
MPTS-52
mp-1080109
Cu4S3N
data_[Cu4S3N1] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8789] _cell_length_b [3.8789] _cell_length_c [9.1182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cu4S3N] _chemical_formula_sum '[Cu4 S3 N1]' _cell_volume [137.1950] _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 4 0.0000 0.5000 0.1669 1.0 S S1 2 0.5000 0.5000 0.2929 1.0 S S2 1 0.0000 0.0000 0.0000 1.0 N N3 1 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-29154
Hf2CoP
data_[Hf4Co2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1859] _cell_length_b [3.6065] _cell_length_c [7.3603] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Hf2CoP] _chemical_formula_sum '[Hf4 Co2 P2]' _cell_volume [129.6901] _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 [ Hf Hf0 2 0.2275 0.2500 0.4350 1.0 Hf Hf1 2 0.2942 0.7500 0.0808 1.0 Co Co2 2 0.3584 0.7500 0.7105 1.0 P P3 2 0.1375 0.2500 0.7892 1.0 ]
MPTS-52
mp-7622
KSO4
data_[K2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1618] _cell_length_b [5.8569] _cell_length_c [7.0273] _cell_angle_alpha [104.9232] _cell_angle_beta [104.2346] _cell_angle_gamma [91.8296] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KSO4] _chemical_formula_sum '[K2 S2 O8]' _cell_volume [197.9510] _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 0.4082 0.1932 0.2794 1.0 S S1 2 0.0924 0.2865 0.7514 1.0 O O2 2 0.0735 0.5352 0.9290 1.0 O O3 2 0.1826 0.8038 0.3651 1.0 O O4 2 0.2286 0.1261 0.8620 1.0 O O5 2 0.2504 0.3978 0.6481 1.0 ]
MPTS-52
mp-29153
Zr2NiP
data_[Zr4Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2677] _cell_length_b [3.6490] _cell_length_c [7.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zr2NiP] _chemical_formula_sum '[Zr4 Ni2 P2]' _cell_volume [135.0621] _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 [ Zr Zr0 2 0.2206 0.2500 0.4298 1.0 Zr Zr1 2 0.2823 0.7500 0.0746 1.0 Ni Ni2 2 0.3530 0.7500 0.7102 1.0 P P3 2 0.1427 0.2500 0.7879 1.0 ]
MPTS-52
mp-542392
EuMn2O5
data_[Eu4Mn8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [7.5436] _cell_length_b [8.6803] _cell_length_c [5.8337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [EuMn2O5] _chemical_formula_sum '[Eu4 Mn8 O20]' _cell_volume [381.9946] _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 [ Eu Eu0 4 0.1406 0.1707 0.0000 1.0 Mn Mn1 4 0.0000 0.5000 0.2545 1.0 Mn Mn2 4 0.0927 0.8507 0.5000 1.0 O O3 8 0.1021 0.7063 0.2477 1.0 O O4 4 0.0000 0.0000 0.2790 1.0 O O5 4 0.1514 0.4319 0.5000 1.0 O O6 4 0.1574 0.4463 0.0000 1.0 ]
MPTS-52
mp-9453
Sr2ZnCu2(SO)2
data_[Sr4Zn2Cu4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0329] _cell_length_b [4.0329] _cell_length_c [17.8385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2ZnCu2(SO)2] _chemical_formula_sum '[Sr4 Zn2 Cu4 S4 O4]' _cell_volume [290.1257] _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 4 0.0000 0.0000 0.4076 1.0 Zn Zn1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 4 0.0000 0.5000 0.2500 1.0 S S3 4 0.0000 0.0000 0.1740 1.0 O O4 4 0.0000 0.5000 0.0000 1.0 ]
MPTS-52
mp-5918
Hf2NiP
data_[Hf4Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1776] _cell_length_b [3.5929] _cell_length_c [7.4269] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6125] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Hf2NiP] _chemical_formula_sum '[Hf4 Ni2 P2]' _cell_volume [130.1456] _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 [ Hf Hf0 2 0.2211 0.2500 0.4284 1.0 Hf Hf1 2 0.2841 0.7500 0.0744 1.0 Ni Ni2 2 0.3561 0.7500 0.7082 1.0 P P3 2 0.1396 0.2500 0.7903 1.0 ]
MPTS-52
mp-29152
Zr2CoP
data_[Zr4Co2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.2725] _cell_length_b [3.6605] _cell_length_c [7.4283] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Zr2CoP] _chemical_formula_sum '[Zr4 Co2 P2]' _cell_volume [134.4230] _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 [ Zr Zr0 2 0.2254 0.2500 0.4358 1.0 Zr Zr1 2 0.2923 0.7500 0.0806 1.0 Co Co2 2 0.3536 0.7500 0.7106 1.0 P P3 2 0.1418 0.2500 0.7887 1.0 ]
MPTS-52
mp-9442
Dy3Fe2Si3
data_[Dy12Fe8Si12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0778] _cell_length_b [10.5485] _cell_length_c [13.5972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Dy3Fe2Si3] _chemical_formula_sum '[Dy12 Fe8 Si12]' _cell_volume [584.8855] _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 [ Dy Dy0 8 0.0000 0.4197 0.1120 1.0 Dy Dy1 4 0.0000 0.1354 0.2500 1.0 Fe Fe2 8 0.0000 0.2845 0.5804 1.0 Si Si3 8 0.0000 0.1262 0.0398 1.0 Si Si4 4 0.0000 0.1762 0.7500 1.0 ]
MPTS-52
mp-560675
K6Cu(SiO4)2
data_[K6Cu1Si2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 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 [6.2823] _cell_length_b [6.7515] _cell_length_c [7.6147] _cell_angle_alpha [83.4620] _cell_angle_beta [87.6566] _cell_angle_gamma [69.8529] _symmetry_Int_Tables_number [2] _chemical_formula_structural [K6Cu(SiO4)2] _chemical_formula_sum '[K6 Cu1 Si2 O8]' _cell_volume [301.2421] _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 0.2005 0.6957 0.0245 1.0 K K1 2 0.2750 0.8142 0.5590 1.0 K K2 2 0.3466 0.1725 0.8326 1.0 Si Si3 2 0.2194 0.2404 0.2681 1.0 Cu Cu4 1 0.0000 0.5000 0.5000 1.0 O O5 2 0.0164 0.5416 0.7534 1.0 O O6 2 0.1678 0.0326 0.2150 1.0 O O7 2 0.2560 0.2304 0.4880 1.0 O O8 2 0.4358 0.2746 0.1578 1.0 ]
MPTS-52
mp-9440
YbAgSb
data_[Yb4Ag4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.7020] _cell_length_b [4.6328] _cell_length_c [8.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbAgSb] _chemical_formula_sum '[Yb4 Ag4 Sb4]' _cell_volume [299.8479] _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 [ Yb Yb0 4 0.0173 0.2500 0.6991 1.0 Ag Ag1 4 0.1449 0.2500 0.0662 1.0 Sb Sb2 4 0.2429 0.7500 0.8896 1.0 ]
MPTS-52
mp-9439
YbCuSb
data_[Yb2Cu2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.4541] _cell_length_b [4.4541] _cell_length_c [7.9840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbCuSb] _chemical_formula_sum '[Yb2 Cu2 Sb2]' _cell_volume [137.1739] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 2 0.3333 0.6667 0.7500 1.0 Sb Sb2 2 0.3333 0.6667 0.2500 1.0 ]
MPTS-52
mp-580631
Cs2KTbCl6
data_[Cs8K4Tb4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.3750] _cell_length_b [11.3750] _cell_length_c [11.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2KTbCl6] _chemical_formula_sum '[Cs8 K4 Tb4 Cl24]' _cell_volume [1471.8285] _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 8 0.2500 0.2500 0.2500 1.0 K K1 4 0.0000 0.0000 0.5000 1.0 Tb Tb2 4 0.0000 0.0000 0.0000 1.0 Cl Cl3 24 0.0000 0.0000 0.2332 1.0 ]
MPTS-52
mp-555099
Na3Eu(CO3)3
data_[Na12Eu4C12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Eu 1.2000 1.8500 1.1985 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [10.1446] _cell_length_b [11.1816] _cell_length_c [7.3131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [Na3Eu(CO3)3] _chemical_formula_sum '[Na12 Eu4 C12 O36]' _cell_volume [829.5397] _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 0.0000 0.0657 1.0 Na Na1 4 0.2500 0.2060 0.0033 1.0 Na Na2 4 0.2500 0.4832 0.8880 1.0 Eu Eu3 4 0.2500 0.2729 0.4998 1.0 C C4 8 0.0010 0.2020 0.3270 1.0 C C5 4 0.2500 0.4888 0.2705 1.0 O O6 8 0.0092 0.3002 0.4187 1.0 O O7 8 0.1085 0.1413 0.2960 1.0 O O8 8 0.1119 0.3373 0.7699 1.0 O O9 4 0.2500 0.0865 0.6774 1.0 O O10 4 0.2500 0.3852 0.1921 1.0 O O11 4 0.2500 0.4925 0.4507 1.0 ]
MPTS-52
mp-29168
Rb3BiSe3
data_[Rb12Bi4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.3873] _cell_length_b [10.3873] _cell_length_c [10.3873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Rb3BiSe3] _chemical_formula_sum '[Rb12 Bi4 Se12]' _cell_volume [1120.7465] _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 0.0724 0.9276 0.4276 1.0 Rb Rb1 4 0.1801 0.6801 0.8199 1.0 Rb Rb2 4 0.1879 0.3121 0.6879 1.0 Bi Bi3 4 0.0298 0.0298 0.0298 1.0 Se Se4 12 0.0026 0.7831 0.1065 1.0 ]
MPTS-52
mp-553025
CaBiClO2
data_[Ca2Bi2Cl2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 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 [6.5134] _cell_length_b [4.1715] _cell_length_c [7.8255] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CaBiClO2] _chemical_formula_sum '[Ca2 Bi2 Cl2 O4]' _cell_volume [205.5821] _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 0.3293 0.7500 0.0788 1.0 Bi Bi1 2 0.3243 0.7500 0.5929 1.0 Cl Cl2 2 0.0556 0.2500 0.8150 1.0 O O3 2 0.4709 0.2500 0.5981 1.0 O O4 2 0.4886 0.2500 0.1428 1.0 ]
MPTS-52
mp-9437
NbFeSb
data_[Nb4Fe4Sb4] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9690] _cell_length_b [5.9690] _cell_length_c [5.9690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbFeSb] _chemical_formula_sum '[Nb4 Fe4 Sb4]' _cell_volume [212.6684] _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 4 0.0000 0.0000 0.0000 1.0 Fe Fe1 4 0.2500 0.2500 0.7500 1.0 Sb Sb2 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-1200676
Th4Fe13Sn5
data_[Th8Fe26Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.2352] _cell_length_b [8.2352] _cell_length_c [12.0589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Th4Fe13Sn5] _chemical_formula_sum '[Th8 Fe26 Sn10]' _cell_volume [817.8222] _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 [ Th Th0 4 0.0000 0.0000 0.2158 1.0 Th Th1 4 0.1553 0.3447 0.5000 1.0 Fe Fe2 8 0.0676 0.2067 0.0000 1.0 Fe Fe3 8 0.1246 0.3754 0.1798 1.0 Fe Fe4 8 0.1760 0.6760 0.1064 1.0 Fe Fe5 2 0.0000 0.5000 0.0000 1.0 Sn Sn6 8 0.1464 0.6464 0.3182 1.0 Sn Sn7 2 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-9436
La3HfSb5
data_[La6Hf2Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.6477] _cell_length_b [9.6477] _cell_length_c [6.4008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La3HfSb5] _chemical_formula_sum '[La6 Hf2 Sb10]' _cell_volume [515.9632] _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 [ La La0 6 0.0000 0.3820 0.7500 1.0 Hf Hf1 2 0.0000 0.0000 0.0000 1.0 Sb Sb2 6 0.0000 0.2577 0.2500 1.0 Sb Sb3 4 0.3333 0.6667 0.5000 1.0 ]
MPTS-52
mp-5134
LaMg2Ni9
data_[La3Mg6Ni27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8970] _cell_length_b [4.8970] _cell_length_c [23.7093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaMg2Ni9] _chemical_formula_sum '[La3 Mg6 Ni27]' _cell_volume [492.3918] _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 0.0000 0.0000 1.0 Mg Mg1 6 0.0000 0.0000 0.1449 1.0 Ni Ni2 18 0.0028 0.5014 0.9144 1.0 Ni Ni3 6 0.0000 0.0000 0.3335 1.0 Ni Ni4 3 -0.0000 -0.0000 0.5000 1.0 ]
MPTS-52
mp-29169
Cd(AuF4)2
data_[Cd2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [5.8916] _cell_length_b [5.8916] _cell_length_c [10.5347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Cd(AuF4)2] _chemical_formula_sum '[Cd2 Au4 F16]' _cell_volume [365.6760] _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 [ Cd Cd0 2 0.0000 0.0000 0.2500 1.0 Au Au1 4 0.0000 0.5000 0.0000 1.0 F F2 16 0.1453 0.3071 0.1297 1.0 ]
MPTS-52
mp-697139
PHN2
data_[P4H4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6723] _cell_length_b [4.7137] _cell_length_c [7.1084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [PHN2] _chemical_formula_sum '[P4 H4 N8]' _cell_volume [156.5535] _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 4 0.0151 0.2625 0.1151 1.0 H H1 4 0.1429 0.9428 0.8067 1.0 N N2 4 0.1507 0.0210 0.2635 1.0 N N3 4 0.2218 0.5973 0.5049 1.0 ]
MPTS-52
mp-697133
Cs2CaH4
data_[Cs4Ca2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6243] _cell_length_b [4.6243] _cell_length_c [15.5775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2CaH4] _chemical_formula_sum '[Cs4 Ca2 H8]' _cell_volume [333.1048] _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 [ Cs Cs0 4 0.0000 0.0000 0.3522 1.0 Ca Ca1 2 0.0000 0.0000 0.0000 1.0 H H2 4 0.0000 0.0000 0.1487 1.0 H H3 4 0.0000 0.5000 0.0000 1.0 ]
MPTS-52
mp-9435
La3ZrSb5
data_[La6Zr2Sb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.6548] _cell_length_b [9.6548] _cell_length_c [6.4212] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La3ZrSb5] _chemical_formula_sum '[La6 Zr2 Sb10]' _cell_volume [518.3660] _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 [ La La0 6 0.0000 0.3823 0.7500 1.0 Zr Zr1 2 0.0000 0.0000 0.0000 1.0 Sb Sb2 6 0.0000 0.2599 0.2500 1.0 Sb Sb3 4 0.3333 0.6667 0.0000 1.0 ]
MPTS-52
mp-29170
Hg(AuF4)2
data_[Hg2Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mcc] _cell_length_a [5.9256] _cell_length_b [5.9256] _cell_length_c [10.6729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [124] _chemical_formula_structural [Hg(AuF4)2] _chemical_formula_sum '[Hg2 Au4 F16]' _cell_volume [374.7579] _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 [ Hg Hg0 2 0.0000 0.0000 0.2500 1.0 Au Au1 4 0.0000 0.5000 0.0000 1.0 F F2 16 0.1506 0.3130 0.1281 1.0 ]
MPTS-52
mp-579605
Cs2KEuCl6
data_[Cs8K4Eu4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.4738] _cell_length_b [11.4738] _cell_length_c [11.4738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2KEuCl6] _chemical_formula_sum '[Cs8 K4 Eu4 Cl24]' _cell_volume [1510.4872] _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 8 0.2500 0.2500 0.2500 1.0 K K1 4 0.0000 0.0000 0.5000 1.0 Eu Eu2 4 0.0000 0.0000 0.0000 1.0 Cl Cl3 24 0.0000 0.0000 0.2366 1.0 ]
MPTS-52
mp-18961
ScCrO3
data_[Sc4Cr4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4080] _cell_length_b [7.5540] _cell_length_c [5.0889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScCrO3] _chemical_formula_sum '[Sc4 Cr4 O12]' _cell_volume [207.8889] _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 [ Sc Sc0 4 0.0691 0.2500 0.5261 1.0 Cr Cr1 4 0.0000 0.0000 0.0000 1.0 O O2 8 0.1912 0.5733 0.3145 1.0 O O3 4 0.0638 0.7500 0.8583 1.0 ]
MPTS-52
mp-31453
NbSbRh
data_[Nb4Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2347] _cell_length_b [6.2347] _cell_length_c [6.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbSbRh] _chemical_formula_sum '[Nb4 Sb4 Rh4]' _cell_volume [242.3478] _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 4 0.0000 0.0000 0.0000 1.0 Sb Sb1 4 0.0000 0.0000 0.5000 1.0 Rh Rh2 4 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-22945
TeRhCl
data_[Te4Rh4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6106] _cell_length_b [3.7196] _cell_length_c [6.7568] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6528] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TeRhCl] _chemical_formula_sum '[Te4 Rh4 Cl4]' _cell_volume [302.9973] _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 4 0.1402 0.0000 0.4726 1.0 Rh Rh1 4 0.2492 0.5000 0.7532 1.0 Cl Cl2 4 0.1376 0.5000 0.9682 1.0 ]
MPTS-52
mp-6492
Ba2YSbO6
data_[Ba8Y4Sb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5303] _cell_length_b [8.5303] _cell_length_c [8.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2YSbO6] _chemical_formula_sum '[Ba8 Y4 Sb4 O24]' _cell_volume [620.7256] _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 8 0.2500 0.2500 0.2500 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 Sb Sb2 4 0.0000 0.0000 0.5000 1.0 O O3 24 0.0000 0.0000 0.2634 1.0 ]
MPTS-52
mp-18801
YbV4O8
data_[Yb4V16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8849] _cell_length_b [10.7340] _cell_length_c [10.8686] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [YbV4O8] _chemical_formula_sum '[Yb4 V16 O32]' _cell_volume [580.3220] _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 [ Yb Yb0 4 0.3744 0.6538 0.2433 1.0 V V1 4 0.1834 0.6110 0.5483 1.0 V V2 4 0.2049 0.1076 0.5789 1.0 V V3 4 0.2898 0.5976 0.9087 1.0 V V4 4 0.3010 0.1196 0.9258 1.0 O O5 4 0.0061 0.0199 0.3818 1.0 O O6 4 0.1028 0.6537 0.7029 1.0 O O7 4 0.1351 0.7110 0.9862 1.0 O O8 4 0.2004 0.0724 0.0777 1.0 O O9 4 0.2939 0.5709 0.4202 1.0 O O10 4 0.4167 0.2229 0.5375 1.0 O O11 4 0.4307 0.1505 0.7927 1.0 O O12 4 0.4966 0.5208 0.1135 1.0 ]
MPTS-52
mp-707530
Na3AlP2H2O9
data_[Na12Al4P8H8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 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 [C2/m] _cell_length_a [15.4362] _cell_length_b [7.1161] _cell_length_c [7.1394] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6422] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3AlP2H2O9] _chemical_formula_sum '[Na12 Al4 P8 H8 O36]' _cell_volume [778.9652] _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 0.2349 0.0000 1.0 Na Na1 4 0.1102 0.5000 0.7093 1.0 Na Na2 4 0.2500 0.2500 0.5000 1.0 Al Al3 4 0.2500 0.2500 0.0000 1.0 P P4 4 0.1198 0.0000 0.7100 1.0 P P5 4 0.1229 0.5000 0.2258 1.0 H H6 4 0.0625 0.0000 0.4038 1.0 H H7 4 0.1932 0.0000 0.1752 1.0 O O8 8 0.1520 0.3203 0.1192 1.0 O O9 8 0.1704 0.1801 0.7766 1.0 O O10 4 0.0235 0.5000 0.2127 1.0 O O11 4 0.0259 0.0000 0.7585 1.0 O O12 4 0.1210 0.0000 0.4842 1.0 O O13 4 0.1664 0.5000 0.4302 1.0 O O14 4 0.2434 0.0000 0.1049 1.0 ]
MPTS-52
mp-727393
Ca2MnAl2Si4BO15
data_[Ca4Mn2Al4Si8B2O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3244] _cell_length_b [8.8656] _cell_length_c [9.3266] _cell_angle_alpha [88.0065] _cell_angle_beta [76.4382] _cell_angle_gamma [81.4843] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ca2MnAl2Si4BO15] _chemical_formula_sum '[Ca4 Mn2 Al4 Si8 B2 O30]' _cell_volume [582.2459] _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 0.1663 0.8948 0.0899 1.0 Ca Ca1 2 0.2459 0.3920 0.6703 1.0 Mn Mn2 2 0.2326 0.1183 0.4017 1.0 Al Al3 2 0.0501 0.7413 0.8196 1.0 Al Al4 2 0.3435 0.5826 0.9395 1.0 Si Si5 2 0.2156 0.7766 0.4530 1.0 Si Si6 2 0.2225 0.4817 0.2745 1.0 Si Si7 2 0.3030 0.0133 0.7407 1.0 Si Si8 2 0.3593 0.2292 0.9798 1.0 B B9 2 0.4640 0.7103 0.6318 1.0 O O10 2 0.0253 0.4283 0.2618 1.0 O O11 2 0.0531 0.8293 0.6006 1.0 O O12 2 0.1032 0.6836 0.9946 1.0 O O13 2 0.1246 0.9411 0.8438 1.0 O O14 2 0.1471 0.6541 0.3544 1.0 O O15 2 0.2055 0.1663 0.1220 1.0 O O16 2 0.2304 0.1358 0.6253 1.0 O O17 2 0.2906 0.3865 0.8999 1.0 O O18 2 0.3269 0.6428 0.7388 1.0 O O19 2 0.3276 0.3638 0.3867 1.0 O O20 2 0.3822 0.5022 0.1263 1.0 O O21 2 0.4083 0.0956 0.8481 1.0 O O22 2 0.4222 0.6964 0.4815 1.0 O O23 2 0.4412 0.7637 0.9761 1.0 O O24 2 0.4707 0.8759 0.6572 1.0 ]
MPTS-52
mp-707535
H4C(N2O)2
data_[H16C4N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.4039] _cell_length_b [9.5686] _cell_length_c [10.9704] _cell_angle_alpha [84.0160] _cell_angle_beta [80.4427] _cell_angle_gamma [80.3482] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H4C(N2O)2] _chemical_formula_sum '[H16 C4 N16 O8]' _cell_volume [448.0285] _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 [ H H0 2 0.0305 0.1443 0.1718 1.0 H H1 2 0.0306 0.3272 0.8777 1.0 H H2 2 0.1739 0.1436 0.0143 1.0 H H3 2 0.2664 0.3817 0.4251 1.0 H H4 2 0.3098 0.5481 0.0831 1.0 H H5 2 0.3892 0.5232 0.3241 1.0 H H6 2 0.4089 0.8882 0.7717 1.0 H H7 2 0.4452 0.1520 0.3799 1.0 C C8 2 0.1754 0.6905 0.9408 1.0 C C9 2 0.4859 0.6743 0.7430 1.0 N N10 2 0.0219 0.8334 0.3963 1.0 N N11 2 0.0239 0.1908 0.0848 1.0 N N12 2 0.1561 0.6365 0.0594 1.0 N N13 2 0.1600 0.9090 0.2927 1.0 N N14 2 0.3790 0.4172 0.3422 1.0 N N15 2 0.3862 0.6187 0.8573 1.0 N N16 2 0.4313 0.8429 0.2300 1.0 N N17 2 0.4713 0.8138 0.7085 1.0 O O18 2 0.1288 0.7131 0.4396 1.0 O O19 2 0.2300 0.0974 0.5564 1.0 O O20 2 0.4410 0.2822 0.7488 1.0 O O21 2 0.4533 0.0759 0.8577 1.0 ]
MPTS-52
mp-567249
GdMg2Ni9
data_[Gd3Mg6Ni27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8555] _cell_length_b [4.8555] _cell_length_c [23.5140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdMg2Ni9] _chemical_formula_sum '[Gd3 Mg6 Ni27]' _cell_volume [480.0855] _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 [ Gd Gd0 3 0.0000 0.0000 0.0000 1.0 Mg Mg1 6 0.0000 0.0000 0.1439 1.0 Ni Ni2 18 0.0024 0.5012 0.9152 1.0 Ni Ni3 6 0.0000 0.0000 0.3335 1.0 Ni Ni4 3 -0.0000 -0.0000 0.5000 1.0 ]
MPTS-52
mp-20380
HoMnSi
data_[Ho4Mn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9481] _cell_length_b [4.0790] _cell_length_c [7.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [HoMnSi] _chemical_formula_sum '[Ho4 Mn4 Si4]' _cell_volume [215.0165] _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 [ Ho Ho0 4 0.0115 0.2500 0.6847 1.0 Mn Mn1 4 0.1378 0.2500 0.0574 1.0 Si Si2 4 0.2130 0.7500 0.8875 1.0 ]
MPTS-52
mp-707866
SrZnH6O5
data_[Sr2Zn2H12O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2538] _cell_length_b [6.3622] _cell_length_c [7.8267] _cell_angle_alpha [74.5534] _cell_angle_beta [66.5818] _cell_angle_gamma [72.3016] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SrZnH6O5] _chemical_formula_sum '[Sr2 Zn2 H12 O10]' _cell_volume [268.4345] _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 0.4449 0.5978 0.2467 1.0 Zn Zn1 2 0.0969 0.2470 0.2703 1.0 H H2 2 0.0088 0.9458 0.1798 1.0 H H3 2 0.0950 0.6124 0.0461 1.0 H H4 2 0.2537 0.0484 0.9330 1.0 H H5 2 0.2762 0.1877 0.5277 1.0 H H6 2 0.3049 0.8066 0.5772 1.0 H H7 2 0.4354 0.9783 0.7264 1.0 O O8 2 0.1645 0.9757 0.1559 1.0 O O9 2 0.2267 0.4941 0.0681 1.0 O O10 2 0.2470 0.6746 0.5903 1.0 O O11 2 0.3083 0.1032 0.7893 1.0 O O12 2 0.3349 0.2114 0.3896 1.0 ]
MPTS-52
mp-6309
La3Cu4(P2O)2
data_[La6Cu8P8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0496] _cell_length_b [4.0496] _cell_length_c [26.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La3Cu4(P2O)2] _chemical_formula_sum '[La6 Cu8 P8 O4]' _cell_volume [441.1279] _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 [ La La0 4 0.0000 0.0000 0.2960 1.0 La La1 2 0.0000 0.0000 0.0000 1.0 Cu Cu2 8 0.0000 0.5000 0.0939 1.0 P P3 4 0.0000 0.0000 0.1381 1.0 P P4 4 0.0000 0.0000 0.4580 1.0 O O5 4 0.0000 0.5000 0.2500 1.0 ]
MPTS-52
mp-6054
Ba5Tm8Zn4O21
data_[Ba10Tm16Zn8O42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [13.7558] _cell_length_b [13.7558] _cell_length_c [5.7018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ba5Tm8Zn4O21] _chemical_formula_sum '[Ba10 Tm16 Zn8 O42]' _cell_volume [1078.8983] _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 8 0.0360 0.3597 0.5000 1.0 Ba Ba1 2 0.0000 0.0000 0.0000 1.0 Tm Tm2 8 0.0887 0.8586 0.5000 1.0 Tm Tm3 8 0.1684 0.2476 0.0000 1.0 Zn Zn4 8 0.0405 0.7507 0.0000 1.0 O O5 16 0.0487 0.1772 0.2515 1.0 O O6 16 0.1490 0.7439 0.2499 1.0 O O7 8 0.0398 0.3704 0.0000 1.0 O O8 2 0.0000 0.0000 0.5000 1.0 ]