Datasets:
c-bone
/
lematerial_clean

Dataset card Data Studio Files
xet
Community
1
Database
stringlengths
6
13
Reduced Formula
stringlengths
1
23
CIF
stringlengths
760
15.5k
agm004617740
Ac6AsCl3Ni2
data_[Ac12Ni4As2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6199] _cell_length_b [4.3158] _cell_length_c [9.1423] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0938] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Ni2AsCl3] _chemical_formula_sum '[Ac12 Ni4 As2 Cl6]' _cell_volume [754.0092] _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 [ Ac Ac0 4 0.0170 0.0000 0.2458 1 Ac Ac1 4 0.1698 0.5000 0.1057 1 Ac Ac2 4 0.1756 0.5000 0.5535 1 Ni Ni3 4 0.1722 0.0000 0.3284 1 As As4 2 0.0000 0.5000 0.0000 1 Cl Cl5 4 0.1451 0.0000 0.8101 1 Cl Cl6 2 0.0000 0.5000 0.5000 1 ]
agm004911477
BaF8HgNa2
data_[Ba1Na2Hg1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4333] _cell_length_b [7.9771] _cell_length_c [5.5422] _cell_angle_alpha [90.0000] _cell_angle_beta [93.4803] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [BaNa2HgF8] _chemical_formula_sum '[Ba1 Na2 Hg1 F8]' _cell_volume [195.6389] _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 [ Ba Ba0 1 0.0000 0.5000 0.0000 1 Na Na1 2 0.5000 0.2375 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 F F3 4 0.0857 0.2119 0.7589 1 F F4 2 0.3983 0.0000 0.2339 1 F F5 2 0.4946 0.5000 0.7332 1 ]
agm005999420
Ba4H10Sr
data_[Ba12Sr3H30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4018] _cell_length_b [4.4018] _cell_length_c [53.8574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba4SrH10] _chemical_formula_sum '[Ba12 Sr3 H30]' _cell_volume [903.7313] _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 [ Ba Ba0 6 0.0000 0.0000 0.2008 1 Ba Ba1 6 0.0000 0.0000 0.3975 1 Sr Sr2 3 0.0000 0.0000 0.0000 1 H H3 6 0.0000 0.0000 0.0466 1 H H4 6 0.0000 0.0000 0.2517 1 H H5 6 0.0000 0.0000 0.3471 1 H H6 6 0.0000 0.0000 0.4484 1 H H7 6 0.0000 0.0000 0.8500 1 ]
agm004731526
Li4Pa3ScTe8
data_[Li12Sc3Pa9Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4180] _cell_length_b [8.4180] _cell_length_c [21.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4ScPa3Te8] _chemical_formula_sum '[Li12 Sc3 Pa9 Te24]' _cell_volume [1338.0139] _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 9 0.0000 0.5000 0.5000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 3 -0.0000 -0.0000 0.0000 1 Pa Pa3 9 0.0000 0.5000 0.0000 1 Te Te4 18 0.0116 0.5058 0.7524 1 Te Te5 6 0.0000 0.0000 0.2439 1 ]
agm003778414
BeCrSb2
data_[Be2Cr2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.8145] _cell_length_b [3.7048] _cell_length_c [9.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [BeCrSb2] _chemical_formula_sum '[Be2 Cr2 Sb4]' _cell_volume [139.8875] _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 [ Be Be0 2 0.0000 0.0000 0.7088 1 Cr Cr1 2 0.5000 0.0000 0.5554 1 Sb Sb2 2 0.0000 0.0000 0.9746 1 Sb Sb3 2 0.5000 0.0000 0.2615 1 ]
agm005167285
Ho5Pm2TbTm
data_[Tb4Pm8Ho20Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.5988] _cell_length_b [8.5988] _cell_length_c [15.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TbPm2Ho5Tm] _chemical_formula_sum '[Tb4 Pm8 Ho20 Tm4]' _cell_volume [1152.2528] _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 [ Tb Tb0 4 0.0000 0.0000 0.2500 1 Pm Pm1 8 0.1173 0.3827 0.0000 1 Ho Ho2 16 0.2123 0.2877 0.3602 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 Tm Tm4 4 0.0000 0.5000 0.2500 1 ]
agm004255302
Co2InSe
data_[In1Co2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4686] _cell_length_b [3.6558] _cell_length_c [5.1957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [InCo2Se] _chemical_formula_sum '[In1 Co2 Se1]' _cell_volume [65.8842] _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 [ In In0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.0000 0.2645 1 Se Se2 1 0.0000 0.5000 0.0000 1 ]
agm001726690
IrN2OPt
data_[Ir1Pt1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8656] _cell_length_b [3.8656] _cell_length_c [4.0512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [IrPtN2O] _chemical_formula_sum '[Ir1 Pt1 N2 O1]' _cell_volume [60.5362] _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 [ Ir Ir0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm003022467
Br2OsTi2
data_[Ti4Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7888] _cell_length_b [6.7888] _cell_length_c [4.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2OsBr2] _chemical_formula_sum '[Ti4 Os2 Br4]' _cell_volume [214.6431] _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 [ Ti Ti0 4 0.1968 0.3032 0.0000 1 Os Os1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.1736 0.6736 0.5000 1 ]
agm005871453
Ba8Hg2Ir
data_[Ba16Hg4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4353] _cell_length_b [10.5783] _cell_length_c [7.9067] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0002] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba8Hg2Ir] _chemical_formula_sum '[Ba16 Hg4 Ir2]' _cell_volume [1141.5821] _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 [ Ba Ba0 8 0.1394 0.1980 0.2369 1 Ba Ba1 4 0.0804 0.5000 0.7797 1 Ba Ba2 4 0.1270 0.0000 0.7536 1 Hg Hg3 4 0.1813 0.5000 0.4387 1 Ir Ir4 2 0.0000 0.0000 0.0000 1 ]
agm004953873
FeO6Tm2V
data_[Tm2V1Fe1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.3950] _cell_length_b [5.4610] _cell_length_c [5.6411] _cell_angle_alpha [118.3163] _cell_angle_beta [90.3906] _cell_angle_gamma [119.2018] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Tm2VFeO6] _chemical_formula_sum '[Tm2 V1 Fe1 O6]' _cell_volume [121.4238] _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 [ Tm Tm0 1 0.0322 0.0629 0.0820 1 Tm Tm1 1 0.5320 0.0598 0.5885 1 V V2 1 0.3181 0.6324 0.9496 1 Fe Fe3 1 0.8125 0.6166 0.4280 1 O O4 1 0.1192 0.7907 0.2225 1 O O5 1 0.1861 0.7775 0.7378 1 O O6 1 0.4424 0.5531 0.2423 1 O O7 1 0.5740 0.5486 0.7569 1 O O8 1 0.6787 0.1149 0.2281 1 O O9 1 0.9664 0.1668 0.7490 1 ]
agm004752622
Be2NbSi2Th
data_[Th1Be2Nb1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7820] _cell_length_b [3.7820] _cell_length_c [7.6796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ThBe2NbSi2] _chemical_formula_sum '[Th1 Be2 Nb1 Si2]' _cell_volume [95.1272] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.2921 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 Si Si3 2 0.3333 0.6667 0.7198 1 ]
agm004000187
AsCdCl2
data_[Cd1As1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.3828] _cell_length_b [5.6339] _cell_length_c [5.1222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdAsCl2] _chemical_formula_sum '[Cd1 As1 Cl2]' _cell_volume [97.6204] _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 [ Cd Cd0 1 0.5000 0.5000 0.6332 1 As As1 1 0.0000 0.0000 0.6545 1 Cl Cl2 1 0.0000 0.0000 0.0770 1 Cl Cl3 1 0.5000 0.5000 0.1352 1 ]
oqmd-3906427
Hf2MnNb
data_[Hf8Mn4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5567] _cell_length_b [6.5567] _cell_length_c [6.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2MnNb] _chemical_formula_sum '[Hf8 Mn4 Nb4]' _cell_volume [281.8751] _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 [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.0000 0.0000 0.0000 1 Nb Nb3 4 0.2500 0.2500 0.7500 1 ]
agm001376284
AuPmRhTh
data_[Pm4Th4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2551] _cell_length_b [7.2551] _cell_length_c [7.2551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThRhAu] _chemical_formula_sum '[Pm4 Th4 Rh4 Au4]' _cell_volume [381.8883] _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 [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Th Th1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm004115761
AsMnW2
data_[Mn1As1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1340] _cell_length_b [4.1338] _cell_length_c [4.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnAsW2] _chemical_formula_sum '[Mn1 As1 W2]' _cell_volume [58.3798] _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 0.0000 0.5000 0.5000 1 As As1 1 0.5000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.0000 0.5000 1 ]
agm002301352
MoNpO4
data_[Np4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [7.0614] _cell_length_b [10.9265] _cell_length_c [5.2541] _cell_angle_alpha [90.0000] _cell_angle_beta [131.0120] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [NpMoO4] _chemical_formula_sum '[Np4 Mo4 O16]' _cell_volume [305.8967] _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 [ Np Np0 2 0.0000 0.1376 0.5000 1 Np Np1 2 0.0000 0.8615 0.0000 1 Mo Mo2 2 0.0000 0.4089 0.0000 1 Mo Mo3 2 0.0000 0.5935 0.5000 1 O O4 4 0.1680 0.7156 0.4111 1 O O5 4 0.1688 0.2826 0.8981 1 O O6 4 0.2369 0.5271 0.9792 1 O O7 4 0.2404 0.9740 0.4891 1 ]
oqmd-9663250
Eu2P2Zn
data_[Eu8Zn4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.1457] _cell_length_b [15.6771] _cell_length_c [7.2276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Eu2ZnP2] _chemical_formula_sum '[Eu8 Zn4 P8]' _cell_volume [469.7424] _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 0.0000 0.2950 0.9667 1 Eu Eu1 4 0.0000 0.4652 0.2977 1 Zn Zn2 4 0.0000 0.0931 0.1504 1 P P3 4 0.0000 0.0611 0.5008 1 P P4 4 0.0000 0.3316 0.5711 1 ]
agm005736711
Hg2PrY6
data_[Pr2Y12Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7592] _cell_length_b [3.7434] _cell_length_c [11.9902] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr(Y3Hg)2] _chemical_formula_sum '[Pr2 Y12 Hg4]' _cell_volume [544.0082] _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 Y Y1 4 0.0161 0.0000 0.3401 1 Y Y2 4 0.1883 0.5000 0.5843 1 Y Y3 4 0.1887 0.5000 0.8747 1 Hg Hg4 4 0.1483 0.5000 0.2161 1 ]
agm002736367
BaNb2Se
data_[Ba4Nb8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9007] _cell_length_b [6.9007] _cell_length_c [6.9007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaNb2Se] _chemical_formula_sum '[Ba4 Nb8 Se4]' _cell_volume [328.6028] _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 0.0000 0.0000 0.5000 1 Nb Nb1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
mp-768945
CrFeLi2O4
data_[Li4Cr2Fe2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8918] _cell_length_b [2.9747] _cell_length_c [5.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9736] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2CrFeO4] _chemical_formula_sum '[Li4 Cr2 Fe2 O8]' _cell_volume [149.3191] _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 0.2492 0.5000 0.7488 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 O O3 4 0.1128 0.5000 0.3724 1 O O4 4 0.1143 0.0000 0.8698 1 ]
agm004767050
Li2N4PPa
data_[Li8Pa4P4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2972] _cell_length_b [10.8969] _cell_length_c [9.4205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2PaPN4] _chemical_formula_sum '[Li8 Pa4 P4 N16]' _cell_volume [338.4724] _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 [ Li Li0 8 0.0000 0.3921 0.5391 1 Pa Pa1 4 0.0000 0.0676 0.7500 1 P P2 4 0.0000 0.2011 0.2500 1 N N3 8 0.0000 0.3033 0.1260 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.3823 0.7500 1 ]
agm003763907
Hf6RhRu
data_[Hf12Ru2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0340] _cell_length_b [10.5803] _cell_length_c [6.0507] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8606] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf6RuRh] _chemical_formula_sum '[Hf12 Ru2 Rh2]' _cell_volume [341.5121] _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 8 0.2478 0.2031 0.2520 1 Hf Hf1 4 0.2490 0.5000 0.2496 1 Ru Ru2 2 0.0000 0.5000 0.5000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
agm005838410
I4RbSe
data_[Rb2Se2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [9.2507] _cell_length_b [9.2507] _cell_length_c [7.7349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbSeI4] _chemical_formula_sum '[Rb2 Se2 I8]' _cell_volume [661.9170] _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 [ Rb Rb0 2 0.0000 0.5000 0.7500 1 Se Se1 2 0.0000 0.0000 0.5000 1 I I2 8 0.2132 0.2132 0.5000 1 ]
agm004603322
GaS2Se3Tb6
data_[Tb12Ga2Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8512] _cell_length_b [3.9861] _cell_length_c [8.2597] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4589] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6GaSe3S2] _chemical_formula_sum '[Tb12 Ga2 Se6 S4]' _cell_volume [569.1114] _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 [ Tb Tb0 4 0.0036 0.0000 0.2480 1 Tb Tb1 4 0.1635 0.5000 0.0926 1 Tb Tb2 4 0.1706 0.5000 0.5705 1 Ga Ga3 2 0.0000 0.5000 0.0000 1 Se Se4 4 0.1678 0.0000 0.8295 1 Se Se5 2 0.0000 0.5000 0.5000 1 S S6 4 0.1686 0.0000 0.3347 1 ]
agm003879955
SrTl2Zn
data_[Sr4Tl8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6808] _cell_length_b [7.6808] _cell_length_c [7.6808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTl2Zn] _chemical_formula_sum '[Sr4 Tl8 Zn4]' _cell_volume [453.1351] _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 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Zn Zn3 4 0.0000 0.0000 0.5000 1 ]
agm005402134
Ag3HgSn3
data_[Ag6Sn6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [7.7533] _cell_length_b [7.7533] _cell_length_c [7.7533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Ag3Sn3Hg] _chemical_formula_sum '[Ag6 Sn6 Hg2]' _cell_volume [466.0796] _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 [ Ag Ag0 6 0.0000 0.2500 0.5000 1 Sn Sn1 6 0.0000 0.5000 0.2500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 ]
agm002103656
GaNTe
data_[Ga2Te2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.3230] _cell_length_b [6.7750] _cell_length_c [5.0434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [GaTeN] _chemical_formula_sum '[Ga2 Te2 N2]' _cell_volume [113.5453] _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 [ Ga Ga0 2 0.0000 0.9272 0.5576 1 Te Te1 2 0.0000 0.6394 0.9386 1 N N2 2 0.0000 0.9262 0.1672 1 ]
agm002463816
CuLa3Ta
data_[La3Ta1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4159] _cell_length_b [5.4159] _cell_length_c [5.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3TaCu] _chemical_formula_sum '[La3 Ta1 Cu1]' _cell_volume [158.8568] _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 3 0.0000 0.0000 0.5000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 ]
agm001042701
AsAuRb
data_[Rb4As4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.3005] _cell_length_b [6.7271] _cell_length_c [6.4049] _cell_angle_alpha [90.0000] _cell_angle_beta [123.4247] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbAsAu] _chemical_formula_sum '[Rb4 As4 Au4]' _cell_volume [370.4078] _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 0.1342 0.5000 0.3740 1 As As1 4 0.0341 0.0000 0.8342 1 Au Au2 4 0.2500 0.2500 0.0000 1 ]
agm001120493
NaRh2Si
data_[Na1Si1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8923] _cell_length_b [2.8923] _cell_length_c [7.4456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaSiRh2] _chemical_formula_sum '[Na1 Si1 Rh2]' _cell_volume [62.2835] _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 [ Na Na0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.1890 1 ]
oqmd-2585954
BCdCuPt
data_[Cd4Cu4B4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0710] _cell_length_b [6.0710] _cell_length_c [6.0710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdCuBPt] _chemical_formula_sum '[Cd4 Cu4 B4 Pt4]' _cell_volume [223.7547] _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 [ Cd Cd0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm001546731
Ru2TiZnZr
data_[Zr1Ti1Zn1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5096] _cell_length_b [4.5096] _cell_length_c [4.8663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrTiZnRu2] _chemical_formula_sum '[Zr1 Ti1 Zn1 Ru2]' _cell_volume [98.9647] _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 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
agm005778843
Co6HV2
data_[V8Co24H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0796] _cell_length_b [7.0796] _cell_length_c [7.0796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2Co6H] _chemical_formula_sum '[V8 Co24 H4]' _cell_volume [354.8418] _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 8 0.2500 0.2500 0.2500 1 Co Co1 24 0.0000 0.0000 0.2466 1 H H2 4 0.0000 0.0000 0.5000 1 ]
agm003506396
Ba2CdPb6
data_[Ba2Cd1Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.3513] _cell_length_b [7.3513] _cell_length_c [6.5883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ba2CdPb6] _chemical_formula_sum '[Ba2 Cd1 Pb6]' _cell_volume [308.3419] _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 [ Ba Ba0 2 0.3333 0.6667 0.8307 1 Cd Cd1 1 0.0000 0.0000 0.0000 1 Pb Pb2 6 0.1776 0.3551 0.3258 1 ]
agm002504601
KPtSn3
data_[K1Sn3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6336] _cell_length_b [5.6336] _cell_length_c [5.6336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSn3Pt] _chemical_formula_sum '[K1 Sn3 Pt1]' _cell_volume [178.8003] _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 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.5000 0.5000 0.5000 1 ]
agm002162845
GeMnTe4
data_[Mn4Ge4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8362] _cell_length_b [15.5018] _cell_length_c [12.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [MnGeTe4] _chemical_formula_sum '[Mn4 Ge4 Te16]' _cell_volume [750.1614] _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 [ Mn Mn0 4 0.0000 0.3254 0.2019 1 Ge Ge1 4 0.0000 0.2700 0.4923 1 Te Te2 4 0.0000 0.0594 0.7589 1 Te Te3 4 0.0000 0.0856 0.9775 1 Te Te4 4 0.0000 0.3008 0.7062 1 Te Te5 4 0.0000 0.3685 0.9953 1 ]
agm003817637
Br2TlZn
data_[Tl2Zn2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8845] _cell_length_b [4.1344] _cell_length_c [15.4956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TlZnBr2] _chemical_formula_sum '[Tl2 Zn2 Br4]' _cell_volume [248.8601] _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 [ Tl Tl0 2 0.0000 0.0000 0.4548 1 Zn Zn1 2 0.0000 0.5000 0.7344 1 Br Br2 2 0.0000 0.0000 0.0527 1 Br Br3 2 0.0000 0.5000 0.2581 1 ]
oqmd-4288870
AsNiPa
data_[Pa4Ni4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1507] _cell_length_b [6.1507] _cell_length_c [6.1507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaNiAs] _chemical_formula_sum '[Pa4 Ni4 As4]' _cell_volume [232.6883] _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 [ Pa Pa0 4 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 As As2 4 0.2500 0.2500 0.7500 1 ]
agm002821194
Au2CrOs
data_[Cr4Os4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3365] _cell_length_b [7.3365] _cell_length_c [5.2895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CrOsAu2] _chemical_formula_sum '[Cr4 Os4 Au8]' _cell_volume [284.7076] _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 Os Os1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2467 0.2500 0.1250 1 ]
agm005724649
Dy16Er6Ho7
data_[Dy64Ho28Er24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.5845] _cell_length_b [15.5845] _cell_length_c [15.5845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy16Ho7Er6] _chemical_formula_sum '[Dy64 Ho28 Er24]' _cell_volume [3785.1204] _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 32 0.1229 0.1229 0.1229 1 Dy Dy1 32 0.1513 0.1513 0.3487 1 Ho Ho2 24 0.0000 0.2500 0.2500 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 Er Er4 24 0.0000 0.0000 0.2756 1 ]
agm002272975
FePu2Rh
data_[Pu8Fe4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4414] _cell_length_b [6.4414] _cell_length_c [6.4414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pu2FeRh] _chemical_formula_sum '[Pu8 Fe4 Rh4]' _cell_volume [267.2602] _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 [ Pu Pu0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 ]
agm003110298
AlNaSe2
data_[Na4Al4Se8] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9058] _cell_length_b [15.7578] _cell_length_c [6.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NaAlSe2] _chemical_formula_sum '[Na4 Al4 Se8]' _cell_volume [415.6507] _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 0.1844 0.2236 1 Al Al1 4 0.0000 0.4261 0.2445 1 Se Se2 4 0.0000 0.1628 0.6585 1 Se Se3 4 0.0000 0.4378 0.5986 1 ]
agm005096879
AuBCsF6
data_[Cs1B1Au1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.6177] _cell_length_b [5.6426] _cell_length_c [6.2874] _cell_angle_alpha [95.2805] _cell_angle_beta [91.7973] _cell_angle_gamma [117.4367] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CsBAuF6] _chemical_formula_sum '[Cs1 B1 Au1 F6]' _cell_volume [175.5207] _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 0.0026 0.0059 0.9889 1 B B1 1 0.3756 0.6282 0.5041 1 Au Au2 1 0.7087 0.2839 0.4968 1 F F3 1 0.1553 0.5489 0.3466 1 F F4 1 0.3259 0.4110 0.6223 1 F F5 1 0.4020 0.8544 0.6442 1 F F6 1 0.5504 0.1279 0.1967 1 F F7 1 0.6169 0.7010 0.4026 1 F F8 1 0.8627 0.4390 0.7978 1 ]
agm006013577
GeRh12Th4
data_[Th8Ge2Rh24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.4498] _cell_length_b [8.4498] _cell_length_c [8.4498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Th4GeRh12] _chemical_formula_sum '[Th8 Ge2 Rh24]' _cell_volume [603.3048] _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 8 0.2500 0.2500 0.2500 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Rh Rh2 12 0.0000 0.0000 0.2840 1 Rh Rh3 12 0.0000 0.2500 0.5000 1 ]
agm003049504
BrPtTe2
data_[Te8Pt4Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.1165] _cell_length_b [8.9146] _cell_length_c [6.7781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Te2PtBr] _chemical_formula_sum '[Te8 Pt4 Br4]' _cell_volume [430.0024] _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 0.1611 0.3589 0.1042 1 Pt Pt1 4 0.0000 0.3825 0.7500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm002980804
Ge2TaY2
data_[Y4Ta2Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1967] _cell_length_b [7.1967] _cell_length_c [4.1763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2TaGe2] _chemical_formula_sum '[Y4 Ta2 Ge4]' _cell_volume [216.3020] _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 0.1735 0.6735 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1354 0.3646 0.0000 1 ]
mp-1040835
CrLaO6Re
data_[La1Cr1Re1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4783] _cell_length_b [5.4811] _cell_length_c [5.4803] _cell_angle_alpha [119.8931] _cell_angle_beta [90.1769] _cell_angle_gamma [119.8475] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LaCrReO6] _chemical_formula_sum '[La1 Cr1 Re1 O6]' _cell_volume [116.6347] _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 1 0.7460 0.9843 0.7397 1 Cr Cr1 1 0.9988 0.4888 0.4897 1 Re Re2 1 0.4998 0.4887 0.9901 1 O O3 1 0.2014 0.4403 0.7465 1 O O4 1 0.2709 0.9963 0.7664 1 O O5 1 0.2882 0.5086 0.2716 1 O O6 1 0.7195 0.4870 0.7175 1 O O7 1 0.7310 0.9816 0.2067 1 O O8 1 0.7847 0.5226 0.2305 1 ]
agm001486863
CaGe2NiSc
data_[Ca1Sc1Ni1Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1157] _cell_length_b [5.1157] _cell_length_c [4.6206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaScNiGe2] _chemical_formula_sum '[Ca1 Sc1 Ni1 Ge2]' _cell_volume [120.9214] _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 [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 Ge Ge3 2 0.0000 0.5000 0.0000 1 ]
agm001663459
F2ORbRh
data_[Rb1Rh1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5142] _cell_length_b [4.5142] _cell_length_c [3.7717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbRhOF2] _chemical_formula_sum '[Rb1 Rh1 O1 F2]' _cell_volume [76.8573] _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 [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Rh Rh1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm001472308
ClCoRu2S
data_[Co1Ru2S1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4650] _cell_length_b [4.4650] _cell_length_c [4.0419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoRu2SCl] _chemical_formula_sum '[Co1 Ru2 S1 Cl1]' _cell_volume [80.5820] _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 0.5000 1 Ru Ru1 2 0.0000 0.5000 0.0000 1 S S2 1 0.5000 0.5000 0.5000 1 Cl Cl3 1 0.0000 0.0000 0.0000 1 ]
agm004773265
CaHg4PbPd2
data_[Ca1Hg4Pd2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1954] _cell_length_b [4.1954] _cell_length_c [11.4664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaHg4Pd2Pb] _chemical_formula_sum '[Ca1 Hg4 Pd2 Pb1]' _cell_volume [201.8228] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.0000 0.5000 0.2139 1 Pd Pd2 2 0.5000 0.5000 0.3846 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm001093735
CrDy2Mg
data_[Dy8Mg4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3382] _cell_length_b [7.3382] _cell_length_c [7.3382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2MgCr] _chemical_formula_sum '[Dy8 Mg4 Cr4]' _cell_volume [395.1634] _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 0.2500 0.2500 0.2500 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
agm001504719
Cu2GaSeSi
data_[Ga1Cu2Si1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4915] _cell_length_b [4.4915] _cell_length_c [5.1210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaCu2SiSe] _chemical_formula_sum '[Ga1 Cu2 Si1 Se1]' _cell_volume [103.3088] _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 [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Si Si2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm003813919
IrMoRe2
data_[Re6Mo3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7689] _cell_length_b [2.7689] _cell_length_c [27.3024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Re2MoIr] _chemical_formula_sum '[Re6 Mo3 Ir3]' _cell_volume [181.2807] _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 [ Re Re0 3 0.0000 0.0000 0.2509 1 Re Re1 3 0.0000 0.0000 0.9977 1 Mo Mo2 3 0.0000 0.0000 0.7518 1 Ir Ir3 3 0.0000 0.0000 0.4996 1 ]
agm003320646
Ce2S7Tm2
data_[Ce4Tm4S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9483] _cell_length_b [13.8273] _cell_length_c [8.5668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ce2Tm2S7] _chemical_formula_sum '[Ce4 Tm4 S14]' _cell_volume [467.6925] _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 [ Ce Ce0 4 0.0000 0.2600 0.4160 1 Tm Tm1 2 0.0000 0.0000 0.2086 1 Tm Tm2 2 0.0000 0.5000 0.1688 1 S S3 4 0.0000 0.1360 0.7184 1 S S4 4 0.0000 0.1842 0.1121 1 S S5 4 0.0000 0.3909 0.8929 1 S S6 2 0.0000 0.5000 0.4901 1 ]
oqmd-3224303
BeGaTe
data_[Be4Ga4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6755] _cell_length_b [6.6755] _cell_length_c [6.6755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeGaTe] _chemical_formula_sum '[Be4 Ga4 Te4]' _cell_volume [297.4730] _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 [ Be Be0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm005857360
CaPmTb3
data_[Ca4Tb12Pm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7421] _cell_length_b [17.7701] _cell_length_c [6.3986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTb3Pm] _chemical_formula_sum '[Ca4 Tb12 Pm4]' _cell_volume [766.5953] _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 0.1881 0.7500 1 Tb Tb1 8 0.2436 0.3690 0.7500 1 Tb Tb2 4 0.0000 0.0000 0.0000 1 Pm Pm3 4 0.0000 0.4454 0.2500 1 ]
agm003723854
F3HSi
data_[Si2H2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [6.9435] _cell_length_b [2.8361] _cell_length_c [6.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SiHF3] _chemical_formula_sum '[Si2 H2 F6]' _cell_volume [119.9667] _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 2 0.2500 0.5000 0.7399 1 H H1 2 0.2500 0.5000 0.4997 1 F F2 4 0.0787 0.0000 0.7412 1 F F3 2 0.2500 0.5000 0.0043 1 ]
mp-1220138
Mo4N5Ni
data_[Ni2Mo8N10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4538] _cell_length_b [2.8859] _cell_length_c [9.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [NiMo4N5] _chemical_formula_sum '[Ni2 Mo8 N10]' _cell_volume [202.3662] _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 0.1950 0.0000 0.7985 1 Mo Mo1 2 0.0988 0.5000 0.4004 1 Mo Mo2 2 0.2955 0.5000 0.1965 1 Mo Mo3 2 0.4014 0.0000 0.6096 1 Mo Mo4 2 0.4987 0.5000 0.9961 1 N N5 2 0.1003 0.0000 0.5608 1 N N6 2 0.1952 0.5000 0.9762 1 N N7 2 0.2985 0.0000 0.3660 1 N N8 2 0.4193 0.5000 0.7654 1 N N9 2 0.4953 0.0000 0.1639 1 ]
agm001945919
HPd2Pm
data_[Pm3H3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8857] _cell_length_b [3.8857] _cell_length_c [15.6731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmHPd2] _chemical_formula_sum '[Pm3 H3 Pd6]' _cell_volume [204.9385] _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 [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.0000 0.2138 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
agm004852983
Li2N4WZr
data_[Li4Zr2W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.9350] _cell_length_b [6.4822] _cell_length_c [4.4297] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li2ZrWN4] _chemical_formula_sum '[Li4 Zr2 W2 N8]' _cell_volume [199.1328] _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 0.2450 0.3515 0.4417 1 Zr Zr1 2 0.0000 0.8364 0.4415 1 W W2 2 0.0000 0.1813 0.9850 1 N N3 4 0.2373 0.3242 0.9253 1 N N4 2 0.0000 0.1656 0.4078 1 N N5 2 0.0000 0.8869 0.9317 1 ]
agm001129985
CuLiPm2
data_[Li1Pm2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6563] _cell_length_b [3.6563] _cell_length_c [7.4508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPm2Cu] _chemical_formula_sum '[Li1 Pm2 Cu1]' _cell_volume [99.6034] _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 [ Li Li0 1 0.5000 0.5000 0.5000 1 Pm Pm1 2 0.0000 0.0000 0.2240 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 ]
agm003481699
Co2Ir6Os
data_[Co6Ir18Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.2497] _cell_length_b [5.2497] _cell_length_c [18.3955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Co2Ir6Os] _chemical_formula_sum '[Co6 Ir18 Os3]' _cell_volume [439.0541] _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 [ Co Co0 3 0.0000 0.0000 0.5969 1 Co Co1 3 0.0000 0.0000 0.7257 1 Ir Ir2 9 0.0103 0.5051 0.7747 1 Ir Ir3 9 0.0115 0.5057 0.5606 1 Os Os4 3 0.0000 0.0000 0.3371 1 ]
oqmd-3413873
CoMnOS
data_[Mn2Co2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 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 [3.6563] _cell_length_b [3.6563] _cell_length_c [9.3900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [MnCoSO] _chemical_formula_sum '[Mn2 Co2 S2 O2]' _cell_volume [125.5279] _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 2 0.0000 0.5000 0.4112 1 Co Co1 2 0.0000 0.5000 0.9065 1 S S2 2 0.0000 0.5000 0.1528 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm005971831
Cd5Dy3Mg
data_[Dy6Mg2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0203] _cell_length_b [9.0203] _cell_length_c [6.2854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy3MgCd5] _chemical_formula_sum '[Dy6 Mg2 Cd10]' _cell_volume [442.8975] _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 [ Dy Dy0 6 0.0000 0.3463 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Cd Cd2 6 0.0000 0.3177 0.7500 1 Cd Cd3 4 0.3333 0.6667 0.5000 1 ]
agm003726131
CdGeNi3
data_[Cd4Ni12Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.9651] _cell_length_b [6.8983] _cell_length_c [8.2900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CdNi3Ge] _chemical_formula_sum '[Cd4 Ni12 Ge4]' _cell_volume [283.9365] _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 [ Cd Cd0 4 0.0000 0.2500 0.9997 1 Ni Ni1 8 0.2500 0.0611 0.2500 1 Ni Ni2 4 0.0000 0.2500 0.6867 1 Ge Ge3 4 0.0000 0.0000 0.5000 1 ]
agm004837275
Dy2LiP4U
data_[Li1Dy2U1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7272] _cell_length_b [3.9776] _cell_length_c [6.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [108.5348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiDy2UP4] _chemical_formula_sum '[Li1 Dy2 U1 P4]' _cell_volume [173.5733] _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 [ Li Li0 1 0.5000 0.5000 0.0000 1 Dy Dy1 1 0.0000 0.5000 0.5000 1 Dy Dy2 1 0.5000 0.0000 0.5000 1 U U3 1 0.0000 0.0000 0.0000 1 P P4 2 0.2391 0.0000 0.7602 1 P P5 2 0.2451 0.5000 0.2403 1 ]
agm001750404
N2O2Zr
data_[Zr1N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5702] _cell_length_b [3.5702] _cell_length_c [3.4906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr(NO)2] _chemical_formula_sum '[Zr1 N2 O2]' _cell_volume [44.4919] _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 1 0.5000 0.5000 0.5000 1 N N1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm002888608
BrSe2Zr
data_[Zr4Se8Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.0471] _cell_length_b [7.0471] _cell_length_c [11.2606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrSe2Br] _chemical_formula_sum '[Zr4 Se8 Br4]' _cell_volume [559.2165] _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 [ Zr Zr0 4 0.0000 0.0000 0.0000 1 Se Se1 8 0.1710 0.2500 0.1250 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm001576042
AsBrFTa2
data_[Ta2As1Br1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7378] _cell_length_b [4.7378] _cell_length_c [5.1582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ta2AsBrF] _chemical_formula_sum '[Ta2 As1 Br1 F1]' _cell_volume [115.7866] _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 [ Ta Ta0 2 0.0000 0.5000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm005736620
FeIr4Ru
data_[Fe1Ir4Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7205] _cell_length_b [3.8115] _cell_length_c [8.1153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [FeIr4Ru] _chemical_formula_sum '[Fe1 Ir4 Ru1]' _cell_volume [84.1479] _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 0.5000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.3380 1 Ir Ir2 2 0.5000 0.0000 0.1688 1 Ru Ru3 1 0.0000 0.5000 0.0000 1 ]
agm001346856
AlCuGdHg
data_[Gd4Al4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8518] _cell_length_b [6.8518] _cell_length_c [6.8518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdAlCuHg] _chemical_formula_sum '[Gd4 Al4 Cu4 Hg4]' _cell_volume [321.6717] _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 [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm2000063464
BTe3Yb
data_[Yb2B2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [18.8394] _cell_length_b [3.5824] _cell_length_c [14.0929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YbBTe3] _chemical_formula_sum '[Yb2 B2 Te6]' _cell_volume [951.1439] _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 0.5000 0.0000 0.7676 1 B B1 2 0.5000 0.0000 0.4749 1 Te Te2 4 0.3982 0.0000 0.3875 1 Te Te3 2 0.5000 0.0000 0.0796 1 ]
agm001073011
Ba4Te2Zr
data_[Ba8Zr2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8191] _cell_length_b [5.8191] _cell_length_c [18.8148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba4ZrTe2] _chemical_formula_sum '[Ba8 Zr2 Te4]' _cell_volume [637.1004] _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 4 0.0000 0.0000 0.1778 1 Ba Ba1 4 0.0000 0.5000 0.0000 1 Zr Zr2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.0000 0.3611 1 ]
agm004536104
Al3Au4HgSr2
data_[Sr2Al3Hg1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5325] _cell_length_b [4.5325] _cell_length_c [11.0748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Al3HgAu4] _chemical_formula_sum '[Sr2 Al3 Hg1 Au4]' _cell_volume [227.5178] _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 2 0.0000 0.5000 0.7546 1 Al Al1 2 0.0000 0.5000 0.1166 1 Al Al2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.5000 0.5000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3453 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
oqmd-2466769
SnZn3
data_[Zn6Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.4135] _cell_length_b [5.8792] _cell_length_c [5.6711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Zn3Sn] _chemical_formula_sum '[Zn6 Sn2]' _cell_volume [147.1507] _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 4 0.0000 0.2513 0.1404 1 Zn Zn1 2 0.0000 0.5000 0.7501 1 Sn Sn2 2 0.0000 0.0000 0.6042 1 ]
agm001958673
EuLi2Rh
data_[Li6Eu3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Eu 1.2000 1.8500 1.1985 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0415] _cell_length_b [3.0415] _cell_length_c [31.3709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2EuRh] _chemical_formula_sum '[Li6 Eu3 Rh3]' _cell_volume [251.3207] _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 0.1060 1 Eu Eu1 3 0.0000 0.0000 0.0000 1 Rh Rh2 3 -0.0000 -0.0000 0.5000 1 ]
agm005781094
Dy7La12Sm
data_[La36Sm3Dy21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [19.6161] _cell_length_b [19.6161] _cell_length_c [6.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La12SmDy7] _chemical_formula_sum '[La36 Sm3 Dy21]' _cell_volume [2126.0909] _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 18 0.0000 0.4078 0.5000 1 La La1 18 0.0966 0.5483 0.9785 1 Sm Sm2 3 0.0000 0.0000 0.0000 1 Dy Dy3 18 0.0829 0.1658 0.8021 1 Dy Dy4 3 0.0000 0.0000 0.5000 1 ]
agm005978033
Ac8SmTb2
data_[Ac16Tb4Sm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.9612] _cell_length_b [9.1341] _cell_length_c [17.0747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ac8Tb2Sm] _chemical_formula_sum '[Ac16 Tb4 Sm2]' _cell_volume [929.7216] _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 [ Ac Ac0 8 0.0000 0.2073 0.3562 1 Ac Ac1 4 0.0000 0.0000 0.1591 1 Ac Ac2 4 0.0000 0.2979 0.0000 1 Tb Tb3 4 0.0000 0.5000 0.1998 1 Sm Sm4 2 0.0000 0.5000 0.5000 1 ]
agm004809831
Dy2Hg4NdTh
data_[Nd3Dy6Th3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3476] _cell_length_b [5.3476] _cell_length_c [26.2328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdDy2ThHg4] _chemical_formula_sum '[Nd3 Dy6 Th3 Hg12]' _cell_volume [649.6733] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Dy Dy1 6 0.0000 0.0000 0.2490 1 Th Th2 3 -0.0000 -0.0000 0.5000 1 Hg Hg3 6 0.0000 0.0000 0.1243 1 Hg Hg4 6 0.0000 0.0000 0.3744 1 ]
oqmd-2049850
Ce2O5Zn2
data_[Ce2Zn2O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9898] _cell_length_b [3.9898] _cell_length_c [7.3287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2Zn2O5] _chemical_formula_sum '[Ce2 Zn2 O5]' _cell_volume [116.6620] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.5000 0.5000 0.2358 1 O O3 4 0.0000 0.5000 0.2124 1 O O4 1 0.5000 0.5000 0.5000 1 ]
agm004550395
Cu2DyGa2Pm2
data_[Pm6Dy3Ga6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3977] _cell_length_b [4.3977] _cell_length_c [28.0911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2Dy(GaCu)2] _chemical_formula_sum '[Pm6 Dy3 Ga6 Cu6]' _cell_volume [470.4839] _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 [ Pm Pm0 6 0.0000 0.0000 0.1229 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Ga Ga2 6 0.0000 0.0000 0.2684 1 Cu Cu3 6 0.0000 0.0000 0.3924 1 ]
agm002280468
CaFeH8Hg2
data_[Ca1Fe1Hg2H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6947] _cell_length_b [4.6947] _cell_length_c [6.0929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [CaFe(HgH4)2] _chemical_formula_sum '[Ca1 Fe1 Hg2 H8]' _cell_volume [116.2968] _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 [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.3333 0.6667 0.1763 1 H H3 6 0.1514 0.3028 0.8373 1 H H4 2 0.3333 0.6667 0.4774 1 ]
agm002823243
Ba2CuIn
data_[Ba8In4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.1554] _cell_length_b [9.1554] _cell_length_c [7.3856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2InCu] _chemical_formula_sum '[Ba8 In4 Cu4]' _cell_volume [619.0687] _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 0.2016 0.2500 0.6250 1 In In1 4 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
agm005648751
AsHRb
data_[Rb4As4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.3749] _cell_length_b [5.1443] _cell_length_c [9.1398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbAsH] _chemical_formula_sum '[Rb4 As4 H4]' _cell_volume [393.7713] _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 0.2042 0.2500 0.2059 1 As As1 4 0.0221 0.2500 0.5503 1 H H2 4 0.1572 0.7500 0.4035 1 ]
agm003336177
Ce2In3Pd4
data_[Ce8In12Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [6.0856] _cell_length_b [17.2032] _cell_length_c [7.3664] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ce2In3Pd4] _chemical_formula_sum '[Ce8 In12 Pd16]' _cell_volume [771.1965] _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 [ Ce Ce0 8 0.0000 0.1037 0.4196 1 In In1 8 0.2500 0.2369 0.7500 1 In In2 4 0.0000 0.0000 0.0000 1 Pd Pd3 8 0.0000 0.1633 0.0279 1 Pd Pd4 8 0.2500 0.0743 0.7500 1 ]
oqmd-1998965
PTi3
data_[Ti3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8977] _cell_length_b [3.8977] _cell_length_c [3.8977] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ti3P] _chemical_formula_sum '[Ti3 P1]' _cell_volume [59.2163] _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 3 0.0000 0.5000 0.5000 1 P P1 1 0.0000 0.0000 0.0000 1 ]
agm002504340
KSc3Tc
data_[K1Sc3Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2056] _cell_length_b [5.2056] _cell_length_c [5.2056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSc3Tc] _chemical_formula_sum '[K1 Sc3 Tc1]' _cell_volume [141.0632] _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 1 0.5000 0.5000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 ]
agm002503649
KNi3W
data_[K1Ni3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3615] _cell_length_b [4.3615] _cell_length_c [4.3615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNi3W] _chemical_formula_sum '[K1 Ni3 W1]' _cell_volume [82.9648] _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 1 0.0000 0.0000 0.0000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
oqmd-3034408
As2Hf2Os3
data_[Hf6As6Os9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3921] _cell_length_b [4.3921] _cell_length_c [21.5503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Hf2As2Os3] _chemical_formula_sum '[Hf6 As6 Os9]' _cell_volume [360.0280] _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 [ Hf Hf0 3 0.0000 0.0000 0.2453 1 Hf Hf1 3 0.0000 0.0000 0.7570 1 As As2 3 0.0000 0.0000 0.5062 1 As As3 3 0.0000 0.0000 0.9930 1 Os Os4 3 0.0000 0.0000 0.1223 1 Os Os5 3 0.0000 0.0000 0.3725 1 Os Os6 3 0.0000 0.0000 0.6287 1 ]
agm001602373
HgMoNiPt2
data_[Ni1Hg1Mo1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7895] _cell_length_b [4.7895] _cell_length_c [5.2422] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHgMoPt2] _chemical_formula_sum '[Ni1 Hg1 Mo1 Pt2]' _cell_volume [120.2516] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.0000 0.5000 0.0000 1 ]
agm005821540
Ac4MgNd
data_[Ac4Nd1Mg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9804] _cell_length_b [3.9804] _cell_length_c [15.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac4NdMg] _chemical_formula_sum '[Ac4 Nd1 Mg1]' _cell_volume [240.0992] _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 [ Ac Ac0 2 0.0000 0.0000 0.3553 1 Ac Ac1 2 0.5000 0.5000 0.1707 1 Nd Nd2 1 0.0000 0.0000 0.0000 1 Mg Mg3 1 0.5000 0.5000 0.5000 1 ]
agm002241155
Cu4Si4Th3
data_[Th6Cu8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1149] _cell_length_b [4.1401] _cell_length_c [24.0252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Th3(CuSi)4] _chemical_formula_sum '[Th6 Cu8 Si8]' _cell_volume [409.2943] _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 0.5000 0.3513 1 Th Th1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0000 0.0000 0.2495 1 Si Si3 4 0.0000 0.0000 0.4500 1 Cu Cu4 4 0.0000 0.5000 0.0971 1 Si Si5 4 0.0000 0.5000 0.1954 1 ]
agm003643631
AgDy5Tl4
data_[Dy5Tl4Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6232] _cell_length_b [3.6232] _cell_length_c [20.3005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy5Tl4Ag] _chemical_formula_sum '[Dy5 Tl4 Ag1]' _cell_volume [266.4905] _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 [ Dy Dy0 2 0.5000 0.5000 0.0895 1 Dy Dy1 2 0.5000 0.5000 0.2939 1 Dy Dy2 1 0.5000 0.5000 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.1914 1 Tl Tl4 2 0.0000 0.0000 0.3971 1 Ag Ag5 1 0.0000 0.0000 0.0000 1 ]
agm004000534
IrSc2Si
data_[Sc2Si1Ir1] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1014] _cell_length_b [3.6874] _cell_length_c [5.9900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sc2SiIr] _chemical_formula_sum '[Sc2 Si1 Ir1]' _cell_volume [68.5017] _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 [ Sc Sc0 2 0.0000 0.0000 0.2511 1 Si Si1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.5000 0.5000 0.5000 1 ]
agm004046606
BeIrTc2
data_[Be3Tc6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7314] _cell_length_b [2.7314] _cell_length_c [24.9896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeTc2Ir] _chemical_formula_sum '[Be3 Tc6 Ir3]' _cell_volume [161.4623] _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 [ Be Be0 3 0.0000 0.0000 0.0000 1 Tc Tc1 6 0.0000 0.0000 0.2546 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
agm004384514
Br2CuOs
data_[Cu3Os3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2704] _cell_length_b [3.2704] _cell_length_c [23.3941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CuOsBr2] _chemical_formula_sum '[Cu3 Os3 Br6]' _cell_volume [216.6954] _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 [ Cu Cu0 3 -0.0000 -0.0000 0.5000 1 Os Os1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.2516 1 ]
agm001831977
CdGaZn
data_[Zn2Cd2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3421] _cell_length_b [3.3421] _cell_length_c [10.4272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ZnCdGa] _chemical_formula_sum '[Zn2 Cd2 Ga2]' _cell_volume [116.4701] _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 2 0.0000 0.0000 0.6766 1 Cd Cd1 2 0.0000 0.0000 0.0046 1 Ga Ga2 2 0.0000 0.0000 0.3189 1 ]
agm003868116
SrTlY2
data_[Sr3Y6Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7871] _cell_length_b [3.7871] _cell_length_c [34.0128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrY2Tl] _chemical_formula_sum '[Sr3 Y6 Tl3]' _cell_volume [422.4560] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Y Y1 6 0.0000 0.0000 0.2362 1 Tl Tl2 3 -0.0000 -0.0000 0.5000 1 ]