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
mp-1516553
BiEuKO6Zr
data_[K4Eu4Zr4Bi4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Eu 1.2000 1.8500 1.1985 Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnn] _cell_length_a [8.4135] _cell_length_b [8.4631] _cell_length_c [8.5042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [48] _chemical_formula_structural [KEuZrBiO6] _chemical_formula_sum '[K4 Eu4 Zr4 Bi4 O24]' _cell_volume [605.5371] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5000 1 K K1 2 0.0000 0.5000 0.0000 1 Eu Eu2 2 0.0000 0.0000 0.0000 1 Eu Eu3 2 0.0000 0.5000 0.5000 1 Zr Zr4 4 0.2500 0.2500 0.7500 1 Bi Bi5 4 0.2500 0.2500 0.2500 1 O O6 8 0.0035 0.2658 0.7677 1 O O7 8 0.2297 0.0035 0.7475 1 O O8 8 0.2311 0.2883 0.5024 1 ]
agm005756163
Pt6SbTb
data_[Tb1Sb1Pt6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1036] _cell_length_b [4.1036] _cell_length_c [8.2225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbSbPt6] _chemical_formula_sum '[Tb1 Sb1 Pt6]' _cell_volume [138.4614] _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 [ Tb Tb0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.0000 0.0000 0.5000 1 Pt Pt2 4 0.0000 0.5000 0.2546 1 Pt Pt3 1 0.5000 0.5000 0.0000 1 Pt Pt4 1 0.5000 0.5000 0.5000 1 ]
agm005001840
CCuHgTh2
data_[Th4Cu2Hg2C2] 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 Hg 2.0000 1.5000 1.2450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1288] _cell_length_b [3.8556] _cell_length_c [8.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7819] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Th2CuHgC] _chemical_formula_sum '[Th4 Cu2 Hg2 C2]' _cell_volume [224.6642] _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 2 0.1828 0.7500 0.3720 1 Th Th1 2 0.2049 0.7500 0.9643 1 Cu Cu2 2 0.4380 0.2500 0.2397 1 Hg Hg3 2 0.3020 0.2500 0.6881 1 C C4 2 0.1456 0.2500 0.1657 1 ]
agm005562347
Hg2In2Mg3
data_[Mg6In4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3636] _cell_length_b [29.2019] _cell_length_c [3.2852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg3(InHg)2] _chemical_formula_sum '[Mg6 In4 Hg4]' _cell_volume [322.6843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1311 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.2956 0.5000 1 Hg Hg3 4 0.0000 0.4341 0.5000 1 ]
agm001488296
AgMg2SbW
data_[Mg2Ag1Sb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2640] _cell_length_b [5.2640] _cell_length_c [5.1186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2AgSbW] _chemical_formula_sum '[Mg2 Ag1 Sb1 W1]' _cell_volume [141.8350] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 W W3 1 0.0000 0.0000 0.0000 1 ]
agm002593084
La3RbSc
data_[Rb1La3Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.0566] _cell_length_b [6.0566] _cell_length_c [6.0566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbLa3Sc] _chemical_formula_sum '[Rb1 La3 Sc1]' _cell_volume [222.1716] _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 La La1 3 0.0000 0.0000 0.5000 1 Sc Sc2 1 0.0000 0.0000 0.0000 1 ]
agm003773799
AcDyPm6
data_[Ac1Pm6Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1997] _cell_length_b [5.1997] _cell_length_c [10.3968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPm6Dy] _chemical_formula_sum '[Ac1 Pm6 Dy1]' _cell_volume [281.1003] _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 1 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2578 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Pm Pm3 1 0.5000 0.5000 0.5000 1 Dy Dy4 1 0.0000 0.0000 0.5000 1 ]
agm003738809
NRuZr4
data_[Zr8Ru2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [6.3530] _cell_length_b [5.3983] _cell_length_c [6.9277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [Zr4RuN] _chemical_formula_sum '[Zr8 Ru2 N2]' _cell_volume [237.5863] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.1311 0.7483 0.8837 1 Zr Zr1 4 0.2927 0.2336 0.1207 1 Ru Ru2 2 0.5000 0.0000 0.8601 1 N N3 2 0.0000 0.0000 0.1311 1 ]
agm004998514
DyHo2TbTh
data_[Tb2Dy2Ho4Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.4775] _cell_length_b [6.3668] _cell_length_c [6.2862] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [TbDyHo2Th] _chemical_formula_sum '[Tb2 Dy2 Ho4 Th2]' _cell_volume [336.2869] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 2 0.5000 0.1790 0.2500 1 Ho Ho2 4 0.3127 0.3067 0.7096 1 Th Th3 2 0.0000 0.4466 0.2500 1 ]
oqmd-6575527
Cs2H2SSe
data_[Cs2H2Se1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.9640] _cell_length_b [5.4717] _cell_length_c [7.3946] _cell_angle_alpha [88.9783] _cell_angle_beta [78.9315] _cell_angle_gamma [89.9140] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Cs2H2SeS] _chemical_formula_sum '[Cs2 H2 Se1 S1]' _cell_volume [197.0824] _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 0.2760 0.2542 0.2597 1 Cs Cs1 1 0.7282 0.7460 0.7377 1 H H2 1 0.0036 0.7642 0.1080 1 H H3 1 0.9832 0.2352 0.8996 1 Se Se4 1 0.2376 0.2465 0.7563 1 S S5 1 0.7714 0.7540 0.2386 1 ]
agm003702511
CdDy12Er7
data_[Dy36Er21Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.7254] _cell_length_b [14.7254] _cell_length_c [10.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy12Er7Cd] _chemical_formula_sum '[Dy36 Er21 Cd3]' _cell_volume [1878.4786] _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 [ Dy Dy0 18 0.0423 0.2523 0.5740 1 Dy Dy1 18 0.0451 0.1917 0.2538 1 Er Er2 18 0.0674 0.2399 0.9278 1 Er Er3 3 0.0000 0.0000 0.5000 1 Cd Cd4 3 0.0000 0.0000 0.0000 1 ]
agm005556867
Pm2Pr3Sc2
data_[Pm4Pr6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7067] _cell_length_b [3.5490] _cell_length_c [8.7115] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3894] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Pr3Sc2] _chemical_formula_sum '[Pm4 Pr6 Sc4]' _cell_volume [454.4040] _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 [ Pm Pm0 4 0.1308 0.5000 0.8159 1 Pr Pr1 4 0.2042 0.5000 0.2941 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Sc Sc3 4 0.0704 0.0000 0.4328 1 ]
agm005449859
Cd2In
data_[Cd8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.2674] _cell_length_b [3.2674] _cell_length_c [28.1088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cd2In] _chemical_formula_sum '[Cd8 In4]' _cell_volume [300.0934] _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 8 0.0000 0.0000 0.4193 1 In In1 4 0.0000 0.0000 0.0000 1 ]
oqmd-2635738
BiFeNbY
data_[Y4Nb4Fe4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8433] _cell_length_b [6.8433] _cell_length_c [6.8433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YNbFeBi] _chemical_formula_sum '[Y4 Nb4 Fe4 Bi4]' _cell_volume [320.4834] _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 [ Y Y0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.2500 0.2500 0.2500 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
agm006052890
H4Ni2Zr
data_[Zr4Ni8H16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.6226] _cell_length_b [5.6226] _cell_length_c [6.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Zr(NiH2)2] _chemical_formula_sum '[Zr4 Ni8 H16]' _cell_volume [217.8697] _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 Ni Ni1 8 0.0000 0.2500 0.6250 1 H H2 16 0.0000 0.1477 0.2975 1 ]
agm005992498
Ga2Ho4Zn
data_[Ho8Zn2Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0094] _cell_length_b [7.0094] _cell_length_c [7.1418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho4ZnGa2] _chemical_formula_sum '[Ho8 Zn2 Ga4]' _cell_volume [350.8894] _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 [ Ho Ho0 8 0.2500 0.2500 0.2500 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.0000 0.5000 0.0000 1 ]
agm004056714
BaLaSi
data_[Ba1La1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.0083] _cell_length_b [5.0083] _cell_length_c [4.9893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [BaLaSi] _chemical_formula_sum '[Ba1 La1 Si1]' _cell_volume [108.3794] _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 0.0000 0.9768 1 La La1 1 0.6667 0.3333 0.4503 1 Si Si2 1 0.3333 0.6667 0.5728 1 ]
agm003635144
AuHLa2
data_[La8H4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8416] _cell_length_b [4.0155] _cell_length_c [7.2516] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3088] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2HAu] _chemical_formula_sum '[La8 H4 Au4]' _cell_volume [399.8206] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0211 0.5000 0.2692 1 La La1 4 0.2065 0.0000 0.7264 1 H H2 4 0.1127 0.5000 0.6180 1 Au Au3 4 0.1197 0.0000 0.0680 1 ]
agm003646083
AuMg4Pr5
data_[Pr5Mg4Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8822] _cell_length_b [3.8822] _cell_length_c [19.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr5Mg4Au] _chemical_formula_sum '[Pr5 Mg4 Au1]' _cell_volume [290.2724] _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 [ Pr Pr0 2 0.5000 0.5000 0.0916 1 Pr Pr1 2 0.5000 0.5000 0.2950 1 Pr Pr2 1 0.5000 0.5000 0.5000 1 Mg Mg3 2 0.0000 0.0000 0.1967 1 Mg Mg4 2 0.0000 0.0000 0.3972 1 Au Au5 1 0.0000 0.0000 0.0000 1 ]
agm004874642
HfO8PbTe2
data_[Hf2Te4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1209] _cell_length_b [6.9766] _cell_length_c [6.9743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5336] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfTe2PbO8] _chemical_formula_sum '[Hf2 Te4 Pb2 O16]' _cell_volume [346.4663] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.0000 1 Te Te1 4 0.0237 0.5000 0.2447 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0325 0.1910 0.2336 1 O O4 4 0.1961 0.5000 0.4613 1 O O5 4 0.2073 0.5000 0.0428 1 ]
oqmd-6148849
Co7Er3Fe2
data_[Er9Fe6Co21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0152] _cell_length_b [5.0152] _cell_length_c [23.6352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er3Fe2Co7] _chemical_formula_sum '[Er9 Fe6 Co21]' _cell_volume [514.8265] _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 [ Er Er0 6 0.0000 0.0000 0.1407 1 Er Er1 3 0.0000 0.0000 0.0000 1 Fe Fe2 6 0.0000 0.0000 0.3340 1 Co Co3 18 0.0024 0.5012 0.9179 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
agm003872868
ClSb2W
data_[Sb4W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.0410] _cell_length_b [5.1004] _cell_length_c [14.6352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sb2WCl] _chemical_formula_sum '[Sb4 W2 Cl2]' _cell_volume [226.9961] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.0000 0.9749 1 Sb Sb1 2 0.0000 0.5000 0.8531 1 W W2 2 0.0000 0.0000 0.5219 1 Cl Cl3 2 0.0000 0.5000 0.1501 1 ]
agm002447467
CaClSb3
data_[Ca1Sb3Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7559] _cell_length_b [5.7559] _cell_length_c [5.7559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaSb3Cl] _chemical_formula_sum '[Ca1 Sb3 Cl1]' _cell_volume [190.6909] _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 Sb Sb1 3 0.0000 0.0000 0.5000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm004169727
Cd2LiTc
data_[Li3Cd6Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8942] _cell_length_b [2.8942] _cell_length_c [29.0586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCd2Tc] _chemical_formula_sum '[Li3 Cd6 Tc3]' _cell_volume [210.7943] _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 3 -0.0000 -0.0000 0.5000 1 Cd Cd1 6 0.0000 0.0000 0.2499 1 Tc Tc2 3 0.0000 0.0000 0.0000 1 ]
agm001353582
AcAgErIn
data_[Ac4Er4In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7669] _cell_length_b [7.7669] _cell_length_c [7.7669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcErInAg] _chemical_formula_sum '[Ac4 Er4 In4 Ag4]' _cell_volume [468.5398] _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 [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.7500 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9857634
HgN2Ti4Zn
data_[Ti4Zn1Hg1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.0598] _cell_length_b [3.0598] _cell_length_c [13.5709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ti4ZnHgN2] _chemical_formula_sum '[Ti4 Zn1 Hg1 N2]' _cell_volume [110.0348] _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 2 0.0000 0.0000 0.1768 1 Ti Ti1 2 0.6667 0.3333 0.3393 1 Zn Zn2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.6667 0.3333 0.0000 1 N N4 2 0.3333 0.6667 0.2579 1 ]
agm001622249
CdHPtSr2
data_[Sr2Cd1H1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5177] _cell_length_b [5.5177] _cell_length_c [3.7852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2CdHPt] _chemical_formula_sum '[Sr2 Cd1 H1 Pt1]' _cell_volume [115.2386] _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 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
agm002735739
RbSe2Ta
data_[Rb4Ta4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1112] _cell_length_b [7.1112] _cell_length_c [7.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbTaSe2] _chemical_formula_sum '[Rb4 Ta4 Se8]' _cell_volume [359.6123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm003719517
AgLi3Na
data_[Na2Li6Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.0512] _cell_length_b [7.0512] _cell_length_c [5.5342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaLi3Ag] _chemical_formula_sum '[Na2 Li6 Ag2]' _cell_volume [238.2919] _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 [ Na Na0 2 0.3333 0.6667 0.7500 1 Li Li1 6 0.1868 0.3736 0.2500 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
agm004335558
BrFe2Mg
data_[Mg3Fe6Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.2361] _cell_length_b [3.2361] _cell_length_c [23.3611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgFe2Br] _chemical_formula_sum '[Mg3 Fe6 Br3]' _cell_volume [211.8722] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.5052 1 Fe Fe1 3 0.0000 0.0000 0.2589 1 Fe Fe2 3 0.0000 0.0000 0.9917 1 Br Br3 3 0.0000 0.0000 0.7442 1 ]
oqmd-2608022
CuHgTaZn
data_[Ta4Zn4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 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 [6.4312] _cell_length_b [6.4312] _cell_length_c [6.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaZnCuHg] _chemical_formula_sum '[Ta4 Zn4 Cu4 Hg4]' _cell_volume [265.9953] _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 [ Ta Ta0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.0000 0.0000 0.0000 1 ]
agm001566512
CuMgS2Si
data_[Mg1Cu1Si1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8134] _cell_length_b [4.8134] _cell_length_c [4.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgCuSiS2] _chemical_formula_sum '[Mg1 Cu1 Si1 S2]' _cell_volume [99.3020] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
agm002364557
Ba2DyNdO6
data_[Ba4Nd2Dy2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.2759] _cell_length_b [6.2759] _cell_length_c [9.0917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ba2NdDyO6] _chemical_formula_sum '[Ba4 Nd2 Dy2 O12]' _cell_volume [358.0895] _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 0.5000 0.2500 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1780 0.6883 0.5000 1 O O4 4 0.0000 0.0000 0.2542 1 ]
oqmd-9442281
K3O3Sc
data_[K12Sc4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2094] _cell_length_b [11.4583] _cell_length_c [6.7055] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5551] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3ScO3] _chemical_formula_sum '[K12 Sc4 O12]' _cell_volume [546.2360] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1997 0.0000 1 K K1 4 0.0000 0.2598 0.5000 1 K K2 4 0.1330 0.5000 0.8598 1 Sc Sc3 4 0.1759 0.0000 0.6473 1 O O4 8 0.1955 0.3604 0.2316 1 O O5 4 0.1024 0.0000 0.3389 1 ]
oqmd-6854355
CNbSSn
data_[Nb2Sn2C2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4567] _cell_length_b [3.4567] _cell_length_c [15.4057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NbSnCS] _chemical_formula_sum '[Nb2 Sn2 C2 S2]' _cell_volume [159.4216] _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 [ Nb Nb0 1 0.3333 0.6667 0.0000 1 Nb Nb1 1 0.6667 0.3333 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.3009 1 C C3 2 0.0000 0.0000 0.4498 1 S S4 2 0.0000 0.0000 0.0989 1 ]
agm005850260
Cl7K2Np
data_[K8Np4Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Np 1.3600 1.7500 1.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1352] _cell_length_b [8.7103] _cell_length_c [12.2535] _cell_angle_alpha [90.0000] _cell_angle_beta [125.4560] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2NpCl7] _chemical_formula_sum '[K8 Np4 Cl28]' _cell_volume [1402.7826] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2167 0.4431 0.8434 1 Np Np1 4 0.0000 0.1282 0.2500 1 Cl Cl2 8 0.0741 0.1552 0.4949 1 Cl Cl3 8 0.1202 0.1258 0.8488 1 Cl Cl4 8 0.1706 0.7995 0.7787 1 Cl Cl5 4 0.0000 0.4309 0.2500 1 ]
agm003571862
FeSn3Tm6
data_[Tm36Fe6Sn18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.9199] _cell_length_b [12.9199] _cell_length_c [12.1155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tm6FeSn3] _chemical_formula_sum '[Tm36 Fe6 Sn18]' _cell_volume [1751.4269] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 18 0.0342 0.8393 0.3938 1 Tm Tm1 18 0.0604 0.8710 0.8837 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 Fe Fe3 3 0.0000 0.0000 0.5000 1 Sn Sn4 18 0.0457 0.6160 0.3107 1 ]
agm002815889
ClMn2Se
data_[Mn8Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1553] _cell_length_b [5.1553] _cell_length_c [10.3335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Mn2SeCl] _chemical_formula_sum '[Mn8 Se4 Cl4]' _cell_volume [274.6320] _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 8 0.2279 0.2500 0.6250 1 Se Se1 4 0.0000 0.0000 0.0000 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
agm003840353
Cr2ScTe
data_[Sc2Cr4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9999] _cell_length_b [3.9999] _cell_length_c [8.8904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ScCr2Te] _chemical_formula_sum '[Sc2 Cr4 Te2]' _cell_volume [142.2403] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 Cr Cr2 2 0.0000 0.5000 0.2500 1 Te Te3 2 0.0000 0.5000 0.7500 1 ]
agm003003895
In2LaNi2
data_[La2In4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1184] _cell_length_b [8.1184] _cell_length_c [2.9683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La(InNi)2] _chemical_formula_sum '[La2 In4 Ni4]' _cell_volume [195.6376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1263 0.3737 0.0000 1 Ni Ni2 4 0.1722 0.6722 0.5000 1 ]
agm005827285
H3Nd2Tl
data_[Nd8Tl4H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1399] _cell_length_b [3.8596] _cell_length_c [7.9696] _cell_angle_alpha [90.0000] _cell_angle_beta [112.3324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2TlH3] _chemical_formula_sum '[Nd8 Tl4 H12]' _cell_volume [430.7659] _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 [ Nd Nd0 4 0.0313 0.5000 0.2864 1 Nd Nd1 4 0.2008 0.0000 0.6745 1 Tl Tl2 4 0.1218 0.0000 0.0303 1 H H3 4 0.0705 0.0000 0.4273 1 H H4 4 0.0964 0.5000 0.6215 1 H H5 4 0.1942 0.5000 0.4833 1 ]
agm003773025
Al6GaRu
data_[Al18Ga3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.9723] _cell_length_b [8.9723] _cell_length_c [5.6667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al6GaRu] _chemical_formula_sum '[Al18 Ga3 Ru3]' _cell_volume [395.0672] _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 [ Al Al0 18 0.0117 0.5059 0.2623 1 Ga Ga1 3 0.0000 0.0000 0.0000 1 Ru Ru2 3 0.0000 0.0000 0.5000 1 ]
agm002285118
BaCoMg2
data_[Ba4Mg8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3684] _cell_length_b [11.6081] _cell_length_c [8.2338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaMg2Co] _chemical_formula_sum '[Ba4 Mg8 Co4]' _cell_volume [417.5262] _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 0.4533 0.7500 1 Mg Mg1 8 0.0000 0.1775 0.5648 1 Co Co2 4 0.0000 0.2682 0.2500 1 ]
agm001913819
LiMnTmY
data_[Li4Y4Tm4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0750] _cell_length_b [7.0750] _cell_length_c [7.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiYTmMn] _chemical_formula_sum '[Li4 Y4 Tm4 Mn4]' _cell_volume [354.1464] _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 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.2500 0.2500 0.2500 1 Mn Mn3 4 0.0000 0.0000 0.5000 1 ]
oqmd-4684130
Mn2OS
data_[Mn8S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.5183] _cell_length_b [13.1766] _cell_length_c [5.7523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Mn2SO] _chemical_formula_sum '[Mn8 S4 O4]' _cell_volume [266.6682] _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 0.0618 0.1152 1 Mn Mn1 4 0.0000 0.3302 0.0386 1 S S2 4 0.0000 0.3215 0.4815 1 O O3 4 0.0000 0.0784 0.4722 1 ]
agm002887410
Au2MnSc
data_[Sc4Mn4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0577] _cell_length_b [4.0577] _cell_length_c [18.9509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ScMnAu2] _chemical_formula_sum '[Sc4 Mn4 Au8]' _cell_volume [312.0212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Au Au2 8 0.2389 0.2500 0.1250 1 ]
agm003546570
La3Rh3Sn
data_[La6Sn2Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.8675] _cell_length_b [8.8675] _cell_length_c [5.7050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [La3SnRh3] _chemical_formula_sum '[La6 Sn2 Rh6]' _cell_volume [388.4989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0540 0.6991 0.2500 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 Rh Rh2 6 0.0465 0.6831 0.7500 1 ]
agm001444094
HMgP2Ti
data_[Mg1Ti1P2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0316] _cell_length_b [5.0316] _cell_length_c [3.0045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgTiP2H] _chemical_formula_sum '[Mg1 Ti1 P2 H1]' _cell_volume [76.0642] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 H H3 1 0.0000 0.0000 0.5000 1 ]
agm005741489
Al10Mn2Y
data_[Y4Mn8Al40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.9890] _cell_length_b [10.2204] _cell_length_c [9.0462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Y(MnAl5)2] _chemical_formula_sum '[Y4 Mn8 Al40]' _cell_volume [831.0844] _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 [ Y Y0 4 0.0000 0.1273 0.2500 1 Mn Mn1 8 0.2500 0.2500 0.0000 1 Al Al2 8 0.0000 0.1555 0.5963 1 Al Al3 8 0.0000 0.3739 0.0433 1 Al Al4 8 0.1534 0.3704 0.7500 1 Al Al5 8 0.2272 0.3608 0.2500 1 Al Al6 8 0.2289 0.0000 0.0000 1 ]
agm002238774
CsSc
data_[Cs1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5965] _cell_length_b [4.5965] _cell_length_c [4.5965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsSc] _chemical_formula_sum '[Cs1 Sc1]' _cell_volume [97.1154] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 ]
agm003920805
CdCo2Y
data_[Y3Cd3Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1936] _cell_length_b [3.1936] _cell_length_c [24.7405] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YCdCo2] _chemical_formula_sum '[Y3 Cd3 Co6]' _cell_volume [218.5238] _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 [ Y Y0 3 0.0000 0.0000 0.0000 1 Cd Cd1 3 -0.0000 -0.0000 0.5000 1 Co Co2 6 0.0000 0.0000 0.2487 1 ]
agm002134980
AlNb
data_[Nb2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.6878] _cell_length_b [2.8920] _cell_length_c [4.9868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NbAl] _chemical_formula_sum '[Nb2 Al2]' _cell_volume [67.6068] _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 [ Nb Nb0 2 0.2500 0.0000 0.8362 1 Al Al1 2 0.2500 0.5000 0.3388 1 ]
agm004253387
LiSb2Se
data_[Li1Sb2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1430] _cell_length_b [5.1430] _cell_length_c [3.4743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiSb2Se] _chemical_formula_sum '[Li1 Sb2 Se1]' _cell_volume [91.8983] _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 0.0000 0.0000 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
oqmd-2328286
GaHfHg2
data_[Hf4Ga4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9420] _cell_length_b [6.9420] _cell_length_c [6.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfGaHg2] _chemical_formula_sum '[Hf4 Ga4 Hg8]' _cell_volume [334.5479] _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 0.0000 1 Ga Ga1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.0000 0.0000 0.5000 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
agm001321133
DyMgSmY
data_[Sm4Dy4Y4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8393] _cell_length_b [7.8393] _cell_length_c [7.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmDyYMg] _chemical_formula_sum '[Sm4 Dy4 Y4 Mg4]' _cell_volume [481.7661] _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 [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.2500 0.2500 0.7500 1 Mg Mg3 4 0.0000 0.0000 0.5000 1 ]
agm002468584
FPPd3
data_[P1Pd3F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4753] _cell_length_b [4.4753] _cell_length_c [4.4753] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PPd3F] _chemical_formula_sum '[P1 Pd3 F1]' _cell_volume [89.6303] _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 [ P P0 1 0.0000 0.0000 0.0000 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 F F2 1 0.5000 0.5000 0.5000 1 ]
oqmd-6138241
Ce2Ge4LaPd2Rh2
data_[La2Ce4Ge8Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2244] _cell_length_b [4.3674] _cell_length_c [25.2419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LaCe2Ge4(PdRh)2] _chemical_formula_sum '[La2 Ce4 Ge8 Pd4 Rh4]' _cell_volume [465.7042] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.5000 1 Ce Ce1 4 0.0000 0.0000 0.3549 1 Ge Ge2 4 0.0000 0.0000 0.1948 1 Ge Ge3 4 0.0000 0.5000 0.0498 1 Pd Pd4 4 0.0000 0.5000 0.2507 1 Rh Rh5 4 0.0000 0.0000 0.0969 1 ]
agm003582966
Ho3Mg7Tm
data_[Ho6Tm2Mg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7489] _cell_length_b [10.2252] _cell_length_c [6.0095] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6136] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho3TmMg7] _chemical_formula_sum '[Ho6 Tm2 Mg14]' _cell_volume [625.9536] _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 [ Ho Ho0 4 0.0000 0.1936 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.5000 1 Tm Tm2 2 0.0000 0.5000 0.5000 1 Mg Mg3 8 0.1887 0.2452 0.6850 1 Mg Mg4 4 0.2368 0.0000 0.0238 1 Mg Mg5 2 0.0000 0.5000 0.0000 1 ]
agm006092192
Ag6Cl12Pt
data_[Ag18Pt3Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.2146] _cell_length_b [11.2146] _cell_length_c [13.4067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ag6PtCl12] _chemical_formula_sum '[Ag18 Pt3 Cl36]' _cell_volume [1460.2133] _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 [ Ag Ag0 18 0.0288 0.7672 0.6495 1 Pt Pt1 3 0.0000 0.0000 0.0000 1 Cl Cl2 18 0.0140 0.8127 0.3846 1 Cl Cl3 18 0.0373 0.8515 0.8981 1 ]
agm002335978
FePm2Ru
data_[Pm8Fe4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9167] _cell_length_b [6.9167] _cell_length_c [6.9167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2FeRu] _chemical_formula_sum '[Pm8 Fe4 Ru4]' _cell_volume [330.8952] _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 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
agm003398029
CePb2Pr2
data_[Ce4Pr8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [8.9606] _cell_length_b [12.3304] _cell_length_c [6.4745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ce(PrPb)2] _chemical_formula_sum '[Ce4 Pr8 Pb8]' _cell_volume [715.3549] _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 4 0.0000 0.5000 0.2500 1 Pr Pr1 8 0.1406 0.1425 0.0000 1 Pb Pb2 8 0.2230 0.1179 0.5000 1 ]
agm003826398
InS2Tl
data_[Tl2In2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0054] _cell_length_b [6.0882] _cell_length_c [6.3071] _cell_angle_alpha [90.0000] _cell_angle_beta [119.9313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlInS2] _chemical_formula_sum '[Tl2 In2 S4]' _cell_volume [233.1200] _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 0.0000 1 In In1 2 0.0000 0.0000 0.5000 1 S S2 4 0.0131 0.5000 0.1725 1 ]
agm004982907
ErHo6PrSm2
data_[Pr4Sm8Ho24Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.0467] _cell_length_b [15.0395] _cell_length_c [9.6213] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrSm2Ho6Er] _chemical_formula_sum '[Pr4 Sm8 Ho24 Er4]' _cell_volume [1296.3445] _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 [ Pr Pr0 4 0.0000 0.0208 0.2500 1 Sm Sm1 8 0.2488 0.0520 0.5445 1 Ho Ho2 8 0.0662 0.1905 0.9425 1 Ho Ho3 8 0.0993 0.3928 0.1187 1 Ho Ho4 8 0.2058 0.2249 0.3150 1 Er Er5 4 0.0000 0.4084 0.7500 1 ]
agm002454975
CoOs3Sb
data_[Co1Sb1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4641] _cell_length_b [4.4641] _cell_length_c [4.4641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoSbOs3] _chemical_formula_sum '[Co1 Sb1 Os3]' _cell_volume [88.9644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
agm005530301
Sc2Zn3
data_[Sc8Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2384] _cell_length_b [25.8756] _cell_length_c [4.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sc2Zn3] _chemical_formula_sum '[Sc8 Zn12]' _cell_volume [365.6479] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.2870 0.2500 1 Sc Sc1 4 0.0000 0.4259 0.7500 1 Zn Zn2 4 0.0000 0.0236 0.7500 1 Zn Zn3 4 0.0000 0.1203 0.7500 1 Zn Zn4 4 0.0000 0.1739 0.2500 1 ]
agm2000087807
Cu3FeSe3
data_[Fe2Cu6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.0071] _cell_length_b [11.2021] _cell_length_c [17.5472] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Fe(CuSe)3] _chemical_formula_sum '[Fe2 Cu6 Se6]' _cell_volume [1180.7818] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.2776 0.5000 0.4789 1 Cu Cu1 4 0.0078 0.6659 0.4961 1 Cu Cu2 2 0.1776 0.0000 0.5094 1 Se Se3 4 0.4016 0.3433 0.5549 1 Se Se4 2 0.4393 0.0000 0.4097 1 ]
agm004802527
AlLi2NdZn4
data_[Li6Nd3Al3Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3277] _cell_length_b [4.3277] _cell_length_c [26.9883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2NdAlZn4] _chemical_formula_sum '[Li6 Nd3 Al3 Zn12]' _cell_volume [437.7506] _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 0.2314 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Al Al2 3 -0.0000 -0.0000 0.5000 1 Zn Zn3 6 0.0000 0.0000 0.1229 1 Zn Zn4 6 0.0000 0.0000 0.4021 1 ]
agm004263169
BrIr2Li
data_[Li1Ir2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5100] _cell_length_b [3.5100] _cell_length_c [7.4999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiIr2Br] _chemical_formula_sum '[Li1 Ir2 Br1]' _cell_volume [92.3975] _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 Ir Ir1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
agm004883575
Ag2BaCl8Dy
data_[Ba1Dy1Ag2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Dy 1.2200 1.7500 1.1310 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.7048] _cell_length_b [6.7048] _cell_length_c [8.8969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [BaDy(AgCl4)2] _chemical_formula_sum '[Ba1 Dy1 Ag2 Cl8]' _cell_volume [346.3709] _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 0.0000 0.0000 1 Dy Dy1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.3333 0.6667 0.7127 1 Cl Cl3 6 0.0427 0.7193 0.3120 1 Cl Cl4 2 0.3333 0.6667 0.9909 1 ]
agm2000100888
P2SiSn
data_[Si2Sn2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.1918] _cell_length_b [20.3012] _cell_length_c [9.4583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [SiSnP2] _chemical_formula_sum '[Si2 Sn2 P4]' _cell_volume [612.8688] _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 0.4093 1 Sn Sn1 2 0.2500 0.5000 0.8418 1 P P2 4 0.2500 0.3694 0.9217 1 ]
agm002694755
Li2MoZr
data_[Li8Zr4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3194] _cell_length_b [6.3194] _cell_length_c [6.3194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2ZrMo] _chemical_formula_sum '[Li8 Zr4 Mo4]' _cell_volume [252.3589] _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 0.2500 0.2500 0.2500 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
agm001432352
AsH2NRb
data_[Rb1As1H2N1] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7000] _cell_length_b [3.7000] _cell_length_c [7.7465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAsH2N] _chemical_formula_sum '[Rb1 As1 H2 N1]' _cell_volume [106.0490] _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 0.0000 0.0000 0.5000 1 As As1 1 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.5000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm003472166
Ho5In2Pr
data_[Pr2Ho10In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6064] _cell_length_b [10.4661] _cell_length_c [12.7481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrHo5In2] _chemical_formula_sum '[Pr2 Ho10 In4]' _cell_volume [481.1733] _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 Ho Ho1 8 0.0000 0.2256 0.3650 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 In In3 4 0.0000 0.5000 0.2575 1 ]
mp-30177
Al8Cr4Y
data_[Y2Al16Cr8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.9220] _cell_length_b [8.9220] _cell_length_c [5.0536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(Al2Cr)4] _chemical_formula_sum '[Y2 Al16 Cr8]' _cell_volume [402.2808] _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 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2231 0.5000 1 Al Al2 8 0.0000 0.3373 0.0000 1 Cr Cr3 8 0.2500 0.2500 0.2500 1 ]
agm004663867
B2O6Rb3Sm
data_[Rb3Sm1B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7260] _cell_length_b [5.7260] _cell_length_c [7.2631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Sm(BO3)2] _chemical_formula_sum '[Rb3 Sm1 B2 O6]' _cell_volume [206.2284] _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 2 0.3333 0.6667 0.7470 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.3073 1 O O4 6 0.1922 0.3844 0.3078 1 ]
agm003684600
B6Rh12Zr
data_[Zr3B18Rh36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.2398] _cell_length_b [10.2398] _cell_length_c [7.9079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr(BRh2)6] _chemical_formula_sum '[Zr3 B18 Rh36]' _cell_volume [718.0807] _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 [ Zr Zr0 3 0.0000 0.0000 0.0000 1 B B1 18 0.0403 0.5202 0.2842 1 Rh Rh2 18 0.0000 0.3672 0.5000 1 Rh Rh3 18 0.0868 0.1737 0.3574 1 ]
agm005984245
In3RuTm4
data_[Tm4In3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4812] _cell_length_b [3.4812] _cell_length_c [15.7690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm4In3Ru] _chemical_formula_sum '[Tm4 In3 Ru1]' _cell_volume [191.1044] _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 2 0.0000 0.0000 0.1013 1 Tm Tm1 2 0.0000 0.0000 0.3676 1 In In2 2 0.5000 0.5000 0.2372 1 In In3 1 0.5000 0.5000 0.5000 1 Ru Ru4 1 0.5000 0.5000 0.0000 1 ]
agm005648332
Pu2Rh4Sr3
data_[Sr6Pu4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1044] _cell_length_b [4.2783] _cell_length_c [9.3760] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3(PuRh2)2] _chemical_formula_sum '[Sr6 Pu4 Rh8]' _cell_volume [469.8269] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1245 0.5000 0.3825 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Pu Pu2 4 0.1737 0.5000 0.7867 1 Rh Rh3 4 0.0868 0.0000 0.6286 1 Rh Rh4 4 0.2180 0.5000 0.0910 1 ]
agm005061527
PuRbS4Th
data_[Rb4Pu4Th4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.6073] _cell_length_b [8.6813] _cell_length_c [12.1751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [RbPuThS4] _chemical_formula_sum '[Rb4 Pu4 Th4 S16]' _cell_volume [909.7562] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.2500 0.8697 1 Pu Pu1 4 0.2500 0.2500 0.2500 1 Th Th2 4 0.0000 0.0000 0.5000 1 S S3 8 0.0000 0.0457 0.2729 1 S S4 8 0.2068 0.2500 0.4819 1 ]
agm005661778
Ca2Pd12Si7
data_[Ca2Si7Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.0750] _cell_length_b [10.0750] _cell_length_c [3.8108] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Ca2Si7Pd12] _chemical_formula_sum '[Ca2 Si7 Pd12]' _cell_volume [334.9962] _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 2 0.3333 0.6667 0.7510 1 Si Si1 6 0.1152 0.7092 0.2500 1 Si Si2 1 0.0000 0.0000 0.5000 1 Pd Pd3 6 0.0624 0.4415 0.2495 1 Pd Pd4 6 0.1123 0.2571 0.7498 1 ]
agm002386277
LiOs2P2U
data_[Li1U1P2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0334] _cell_length_b [4.0334] _cell_length_c [6.4250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiU(POs)2] _chemical_formula_sum '[Li1 U1 P2 Os2]' _cell_volume [90.5179] _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 0.0000 0.0000 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 P P2 2 0.3333 0.6667 0.7286 1 Os Os3 2 0.3333 0.6667 0.3489 1 ]
agm001507943
AsP2STe
data_[Te1As1P2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6212] _cell_length_b [4.6212] _cell_length_c [4.8386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeAsP2S] _chemical_formula_sum '[Te1 As1 P2 S1]' _cell_volume [103.3311] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1 As As1 1 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm003589948
NaPd4Sn12
data_[Na2Sn24Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.5419] _cell_length_b [9.5419] _cell_length_c [9.5419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Na(Sn3Pd)4] _chemical_formula_sum '[Na2 Sn24 Pd8]' _cell_volume [868.7730] _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 [ Na Na0 2 0.0000 0.0000 0.0000 1 Sn Sn1 24 0.0000 0.3424 0.1583 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
agm004631639
Er2Ho6LaY3
data_[La2Y6Ho12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1538] _cell_length_b [10.6494] _cell_length_c [11.7854] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9790] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaY3(Ho3Er)2] _chemical_formula_sum '[La2 Y6 Ho12 Er4]' _cell_volume [760.6582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.1671 0.5000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Ho Ho3 8 0.2484 0.3326 0.7491 1 Ho Ho4 4 0.2493 0.5000 0.2509 1 Er Er5 4 0.0000 0.3334 0.0000 1 ]
agm005785162
BrCs7Rb12
data_[Cs21Rb36Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [26.9222] _cell_length_b [26.9222] _cell_length_c [9.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs7Rb12Br] _chemical_formula_sum '[Cs21 Rb36 Br3]' _cell_volume [5672.4999] _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 [ Cs Cs0 18 0.0752 0.1505 0.8334 1 Cs Cs1 3 0.0000 0.0000 0.5000 1 Rb Rb2 18 0.0000 0.4076 0.5000 1 Rb Rb3 18 0.0946 0.5473 0.0157 1 Br Br4 3 0.0000 0.0000 0.0000 1 ]
agm005909344
Ba4Br2Ir
data_[Ba8Ir2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3740] _cell_length_b [4.5900] _cell_length_c [7.6511] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba4IrBr2] _chemical_formula_sum '[Ba8 Ir2 Br4]' _cell_volume [592.2314] _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 0.1026 0.5000 0.2609 1 Ba Ba1 4 0.1086 0.0000 0.7895 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Br Br3 4 0.2426 0.5000 0.7521 1 ]
agm005055769
LaN4SrTc
data_[Sr2La2Tc2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1195] _cell_length_b [5.8595] _cell_length_c [7.1873] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8257] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrLaTcN4] _chemical_formula_sum '[Sr2 La2 Tc2 N8]' _cell_volume [246.6853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.2869 0.2500 0.0746 1 La La1 2 0.2151 0.2500 0.5509 1 Tc Tc2 2 0.2431 0.7500 0.3072 1 N N3 4 0.0511 0.5045 0.2692 1 N N4 2 0.4209 0.7500 0.5566 1 N N5 2 0.4387 0.7500 0.1574 1 ]
agm001714609
FFeI2Te
data_[Fe1Te1I2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8811] _cell_length_b [5.8811] _cell_length_c [4.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeTeI2F] _chemical_formula_sum '[Fe1 Te1 I2 F1]' _cell_volume [146.4642] _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 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 I I2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm003753303
GeHgS4
data_[Hg4Ge4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.3620] _cell_length_b [16.8609] _cell_length_c [6.3364] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8387] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HgGeS4] _chemical_formula_sum '[Hg4 Ge4 S16]' _cell_volume [772.5049] _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 [ Hg Hg0 4 0.0000 0.1150 0.7500 1 Ge Ge1 4 0.0000 0.3439 0.2500 1 S S2 8 0.1328 0.2744 0.5459 1 S S3 8 0.1886 0.4145 0.0886 1 ]
agm005875227
Ca2Pd9Sc
data_[Ca2Sc1Pd9] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0946] _cell_length_b [4.0946] _cell_length_c [12.2412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2ScPd9] _chemical_formula_sum '[Ca2 Sc1 Pd9]' _cell_volume [205.2361] _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 2 0.0000 0.0000 0.3299 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.1563 1 Pd Pd3 2 0.0000 0.5000 0.5000 1 Pd Pd4 2 0.5000 0.5000 0.3291 1 Pd Pd5 1 0.5000 0.5000 0.0000 1 ]
agm004961916
HgI6MgRb2
data_[Rb2Mg1Hg1I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.2155] _cell_length_b [8.2643] _cell_length_c [9.8173] _cell_angle_alpha [97.9942] _cell_angle_beta [108.9747] _cell_angle_gamma [114.7618] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Rb2MgHgI6] _chemical_formula_sum '[Rb2 Mg1 Hg1 I6]' _cell_volume [542.1703] _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 0.0258 0.9853 0.1063 1 Rb Rb1 1 0.0444 0.4738 0.5475 1 Mg Mg2 1 0.5449 0.8212 0.3792 1 Hg Hg3 1 0.5133 0.2352 0.7601 1 I I4 1 0.1886 0.4978 0.2366 1 I I5 1 0.2248 0.2431 0.8354 1 I I6 1 0.5447 0.1052 0.2708 1 I I7 1 0.5671 0.9239 0.6912 1 I I8 1 0.7958 0.5720 0.7644 1 I I9 1 0.8737 0.8041 0.3933 1 ]
agm005063250
AgCl4LiSr
data_[Sr4Li4Ag4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.8234] _cell_length_b [8.4654] _cell_length_c [11.2276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [SrLiAgCl4] _chemical_formula_sum '[Sr4 Li4 Ag4 Cl16]' _cell_volume [743.5836] _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 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.2500 0.6550 1 Cl Cl3 8 0.0000 0.0314 0.2552 1 Cl Cl4 8 0.2488 0.2500 0.0139 1 ]
agm005612171
AcAg6Th2
data_[Ac1Th2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Th 1.3000 1.8000 1.0800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.4962] _cell_length_b [8.4962] _cell_length_c [3.5192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ac(ThAg3)2] _chemical_formula_sum '[Ac1 Th2 Ag6]' _cell_volume [219.9982] _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 1 0.0000 0.0000 0.0000 1 Th Th1 2 0.3333 0.6667 0.0000 1 Ag Ag2 6 0.0000 0.3364 0.5000 1 ]
agm004483475
Cl6IRb2Zr
data_[Rb4Zr2I2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.6267] _cell_length_b [8.6267] _cell_length_c [11.1524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2ZrICl6] _chemical_formula_sum '[Rb4 Zr2 I2 Cl12]' _cell_volume [829.9613] _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 4 0.0000 0.5000 0.2500 1 Zr Zr1 2 0.0000 0.0000 0.5000 1 I I2 2 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.2036 0.2036 0.5000 1 Cl Cl4 4 0.0000 0.0000 0.2761 1 ]
agm1000010516
BeSe
data_[Be4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [31.9582] _cell_length_b [18.4510] _cell_length_c [3.7492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeSe] _chemical_formula_sum '[Be4 Se4]' _cell_volume [2210.7773] _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 0.0861 0.5000 0.2598 1 Se Se1 4 0.1080 0.5000 0.7598 1 ]
agm005705347
Dy3La4Y8
data_[La12Dy9Y24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0373] _cell_length_b [7.0373] _cell_length_c [35.8917] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Dy3Y8] _chemical_formula_sum '[La12 Dy9 Y24]' _cell_volume [1539.3353] _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 6 0.0000 0.0000 0.3361 1 La La1 3 -0.0000 -0.0000 0.5000 1 La La2 3 0.0000 0.0000 0.0000 1 Y Y3 18 0.0020 0.5010 0.7513 1 Dy Dy4 9 0.0000 0.5000 0.5000 1 Y Y5 6 0.0000 0.0000 0.2444 1 ]
oqmd-9912776
CuDy2Sc3Te2Y
data_[Dy4Y2Sc6Cu2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9593] _cell_length_b [13.8271] _cell_length_c [7.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Dy2YSc3CuTe2] _chemical_formula_sum '[Dy4 Y2 Sc6 Cu2 Te4]' _cell_volume [437.8466] _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 4 0.0000 0.1972 0.1972 1 Y Y1 2 0.0000 0.0000 0.6046 1 Sc Sc2 4 0.5000 0.1187 0.8818 1 Sc Sc3 2 0.5000 0.0000 0.2365 1 Cu Cu4 2 0.0000 0.0000 0.0013 1 Te Te5 4 0.5000 0.1671 0.4997 1 ]
oqmd-3243174
IrLiMnSb
data_[Li4Mn4Sb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2692] _cell_length_b [6.2692] _cell_length_c [6.2692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMnSbIr] _chemical_formula_sum '[Li4 Mn4 Sb4 Ir4]' _cell_volume [246.3992] _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 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
agm003924806
Ir2SeZr
data_[Zr2Ir4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6662] _cell_length_b [7.4008] _cell_length_c [3.2717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrIr2Se] _chemical_formula_sum '[Zr2 Ir4 Se2]' _cell_volume [137.1958] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.5000 1 Ir Ir1 4 0.2500 0.2500 0.0000 1 Se Se2 2 0.0000 0.0000 0.5000 1 ]
agm002170426
O2Sc
data_[Sc4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.1015] _cell_length_b [5.1015] _cell_length_c [5.1015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScO2] _chemical_formula_sum '[Sc4 O8]' _cell_volume [132.7712] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 O O1 8 0.2500 0.2500 0.2500 1 ]