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
agm003151843
AgHfY
data_[Y4Hf4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9422] _cell_length_b [3.4216] _cell_length_c [8.8478] _cell_angle_alpha [90.0000] _cell_angle_beta [120.5098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YHfAg] _chemical_formula_sum '[Y4 Hf4 Ag4]' _cell_volume [285.3936] _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 0.0661 0.5000 0.8127 1 Hf Hf1 4 0.1543 0.0000 0.5459 1 Ag Ag2 4 0.1465 0.0000 0.1573 1 ]
agm001715832
HgI2NiTe
data_[Ni1Hg1Te1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5233] _cell_length_b [5.5233] _cell_length_c [4.9677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiHgTeI2] _chemical_formula_sum '[Ni1 Hg1 Te1 I2]' _cell_volume [151.5503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1 Hg Hg1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
agm003922447
AuHgTc2
data_[Tc4Hg2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6419] _cell_length_b [2.8877] _cell_length_c [4.8983] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1976] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2HgAu] _chemical_formula_sum '[Tc4 Hg2 Au2]' _cell_volume [134.2281] _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 [ Tc Tc0 4 0.2474 0.0000 0.2345 1 Hg Hg1 2 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
agm005828105
Au4HgPt
data_[Hg2Pt2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.2985] _cell_length_b [2.9799] _cell_length_c [5.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HgPtAu4] _chemical_formula_sum '[Hg2 Pt2 Au8]' _cell_volume [217.8172] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.5000 0.5000 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1663 0.5000 0.0029 1 Au Au3 4 0.1678 0.0000 0.4989 1 ]
oqmd-4244218
GaTbW
data_[Tb4Ga4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4147] _cell_length_b [6.4147] _cell_length_c [6.4147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbGaW] _chemical_formula_sum '[Tb4 Ga4 W4]' _cell_volume [263.9525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.7500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 W W2 4 0.2500 0.2500 0.2500 1 ]
oqmd-4558616
AgCaGdS3
data_[Ca4Gd4Ag4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9512] _cell_length_b [12.9829] _cell_length_c [10.4389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaGdAgS3] _chemical_formula_sum '[Ca4 Gd4 Ag4 S12]' _cell_volume [535.4936] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2432 0.7500 1 Gd Gd1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.4777 0.2500 1 S S3 8 0.0000 0.3568 0.0649 1 S S4 4 0.0000 0.1001 0.2500 1 ]
oqmd-2354620
BIr2Nb
data_[Nb4B4Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0793] _cell_length_b [6.0793] _cell_length_c [6.0793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbBIr2] _chemical_formula_sum '[Nb4 B4 Ir8]' _cell_volume [224.6803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.2500 0.2500 0.7500 1 B B1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.2500 0.2500 0.2500 1 ]
mp-1102021
O4PTb
data_[Tb4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [4.8766] _cell_length_b [4.8766] _cell_length_c [11.3137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [TbPO4] _chemical_formula_sum '[Tb4 P4 O16]' _cell_volume [269.0543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 O O2 16 0.1236 0.7407 0.8241 1 ]
agm005992338
HgIn2Pm8
data_[Pm16In4Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.4407] _cell_length_b [7.4609] _cell_length_c [16.8726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm8In2Hg] _chemical_formula_sum '[Pm16 In4 Hg2]' _cell_volume [684.9017] _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 8 0.0000 0.2301 0.3610 1 Pm Pm1 4 0.0000 0.0000 0.1917 1 Pm Pm2 4 0.0000 0.2610 0.0000 1 In In3 4 0.0000 0.5000 0.1871 1 Hg Hg4 2 0.0000 0.5000 0.5000 1 ]
oqmd-3066619
AlAsTc
data_[Al4Tc4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8980] _cell_length_b [5.8980] _cell_length_c [5.8980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlTcAs] _chemical_formula_sum '[Al4 Tc4 As4]' _cell_volume [205.1673] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 As As2 4 0.2500 0.2500 0.2500 1 ]
agm004345694
LiMnSc2
data_[Li3Sc6Mn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1152] _cell_length_b [3.1152] _cell_length_c [29.4795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LiSc2Mn] _chemical_formula_sum '[Li3 Sc6 Mn3]' _cell_volume [247.7534] _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 0.5075 1 Sc Sc1 3 0.0000 0.0000 0.7500 1 Sc Sc2 3 0.0000 0.0000 0.9919 1 Mn Mn3 3 0.0000 0.0000 0.2505 1 ]
agm003628930
CuSiY2
data_[Y4Cu2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8473] _cell_length_b [4.1053] _cell_length_c [7.8786] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Y2CuSi] _chemical_formula_sum '[Y4 Cu2 Si2]' _cell_volume [177.4159] _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 0.2095 0.2500 0.9169 1 Y Y1 2 0.2184 0.2500 0.4381 1 Si Si2 2 0.3475 0.7500 0.2110 1 Cu Cu3 2 0.3808 0.7500 0.7219 1 ]
agm001080334
AsBa4H2
data_[Ba8As2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3287] _cell_length_b [6.3287] _cell_length_c [14.3022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba4AsH2] _chemical_formula_sum '[Ba8 As2 H4]' _cell_volume [572.8281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.2314 1 Ba Ba1 4 0.0000 0.5000 0.0000 1 As As2 2 0.0000 0.0000 0.0000 1 H H3 4 0.0000 0.0000 0.4123 1 ]
agm002047091
CNRu
data_[Ru1C1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7115] _cell_length_b [2.8419] _cell_length_c [4.3079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RuCN] _chemical_formula_sum '[Ru1 C1 N1]' _cell_volume [33.1953] _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 [ Ru Ru0 1 0.5000 0.5000 0.7910 1 C C1 1 0.0000 0.5000 0.4333 1 N N2 1 0.0000 0.5000 0.1472 1 ]
agm005060756
HfLiMoO4
data_[Li4Hf4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9016] _cell_length_b [6.4274] _cell_length_c [9.2111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiHfMoO4] _chemical_formula_sum '[Li4 Hf4 Mo4 O16]' _cell_volume [349.3946] _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 0.2500 0.8666 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 O O3 8 0.0000 0.0054 0.2743 1 O O4 8 0.2317 0.2500 0.4876 1 ]
agm003944081
AuBr2Cl
data_[Au2Br4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7046] _cell_length_b [7.5631] _cell_length_c [8.8680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AuBr2Cl] _chemical_formula_sum '[Au2 Br4 Cl2]' _cell_volume [248.4667] _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 [ Au Au0 2 0.5000 0.0000 0.7606 1 Br Br1 2 0.0000 0.0000 0.9575 1 Br Br2 2 0.5000 0.0000 0.2101 1 Cl Cl3 2 0.0000 0.0000 0.5813 1 ]
agm005631121
AuRhSr2
data_[Sr4Rh2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.1045] _cell_length_b [4.5225] _cell_length_c [8.6200] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2005] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2RhAu] _chemical_formula_sum '[Sr4 Rh2 Au2]' _cell_volume [223.3399] _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 0.2006 0.7500 0.4242 1 Sr Sr1 2 0.2790 0.2500 0.0652 1 Rh Rh2 2 0.1500 0.7500 0.7821 1 Au Au3 2 0.3617 0.2500 0.7142 1 ]
oqmd-3950635
AgNOTe
data_[Ag2Te2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.1814] _cell_length_b [6.2226] _cell_length_c [6.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [AgTeNO] _chemical_formula_sum '[Ag2 Te2 N2 O2]' _cell_volume [125.9238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.2193 0.4994 1 Te Te1 2 0.5000 0.2492 0.9811 1 N N2 2 0.0000 0.1250 0.1503 1 O O3 2 0.5000 0.4789 0.6153 1 ]
agm006120462
BrPr6Sb5
data_[Pr12Sb10Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8763] _cell_length_b [13.6223] _cell_length_c [7.8512] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4798] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr6Sb5Br] _chemical_formula_sum '[Pr12 Sb10 Br2]' _cell_volume [794.1580] _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 8 0.2431 0.3282 0.7447 1 Pr Pr1 4 0.2415 0.5000 0.2553 1 Sb Sb2 4 0.0000 0.1639 0.5000 1 Sb Sb3 4 0.0000 0.3328 0.0000 1 Sb Sb4 2 0.0000 0.5000 0.5000 1 Br Br5 2 0.0000 0.0000 0.0000 1 ]
agm001912880
NbReRuTc
data_[Nb4Re4Tc4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2875] _cell_length_b [6.2875] _cell_length_c [6.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbReTcRu] _chemical_formula_sum '[Nb4 Re4 Tc4 Ru4]' _cell_volume [248.5650] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
agm003450265
SbSn2Te4
data_[Sn4Sb2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.1832] _cell_length_b [13.9283] _cell_length_c [4.2254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sn2SbTe4] _chemical_formula_sum '[Sn4 Sb2 Te8]' _cell_volume [481.6016] _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 [ Sn Sn0 4 0.1399 0.1534 0.5000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 4 0.1198 0.7082 0.0000 1 Te Te3 4 0.2452 0.9461 0.5000 1 ]
agm003719545
AcAg3Pd
data_[Ac4Ag12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.5048] _cell_length_b [5.5048] _cell_length_c [18.2107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcAg3Pd] _chemical_formula_sum '[Ac4 Ag12 Pd4]' _cell_volume [551.8449] _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 0.5000 0.5706 1 Ag Ag1 8 0.0000 0.2528 0.3719 1 Ag Ag2 4 0.0000 0.0000 0.2038 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.2500 1 ]
agm004705268
Cd3Cs4F12Sr
data_[Cs8Sr2Cd6F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.2456] _cell_length_b [9.2456] _cell_length_c [9.2456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Cs4SrCd3F12] _chemical_formula_sum '[Cs8 Sr2 Cd6 F24]' _cell_volume [790.3166] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 Cd Cd2 6 0.0000 0.0000 0.5000 1 F F3 12 0.0000 0.0000 0.2587 1 F F4 12 0.0000 0.2500 0.5000 1 ]
agm005422029
Al4CaPb
data_[Ca4Al16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0492] _cell_length_b [8.0492] _cell_length_c [8.0492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAl4Pb] _chemical_formula_sum '[Ca4 Al16 Pb4]' _cell_volume [521.5062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Al Al1 16 0.1253 0.1253 0.6253 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm002347445
MoNaSe2
data_[Na3Mo3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5055] _cell_length_b [3.5055] _cell_length_c [22.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaMoSe2] _chemical_formula_sum '[Na3 Mo3 Se6]' _cell_volume [244.5346] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Mo Mo1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.2382 1 ]
agm001415329
AuMgPa
data_[Mg1Pa1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.8543] _cell_length_b [4.8543] _cell_length_c [3.2076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MgPaAu] _chemical_formula_sum '[Mg1 Pa1 Au1]' _cell_volume [65.4581] _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 0.3333 0.6667 0.5000 1 Pa Pa1 1 0.6667 0.3333 0.0000 1 Au Au2 1 0.0000 0.0000 0.5000 1 ]
agm003395038
CeGa2Sn2
data_[Ce4Ga8Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.6595] _cell_length_b [21.6434] _cell_length_c [4.6113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce(GaSn)2] _chemical_formula_sum '[Ce4 Ga8 Sn8]' _cell_volume [465.0408] _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 0.3649 0.2500 1 Ga Ga1 4 0.0000 0.0383 0.7500 1 Ga Ga2 4 0.0000 0.4696 0.7500 1 Sn Sn3 4 0.0000 0.1273 0.2500 1 Sn Sn4 4 0.0000 0.2507 0.7500 1 ]
agm002140823
Ca2CdCs
data_[Cs4Ca8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4554] _cell_length_b [8.4554] _cell_length_c [8.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsCa2Cd] _chemical_formula_sum '[Cs4 Ca8 Cd4]' _cell_volume [604.5051] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.5000 1 Ca Ca1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm002162130
AcAg2Mn
data_[Ac4Mn4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3523] _cell_length_b [7.3523] _cell_length_c [7.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AcMnAg2] _chemical_formula_sum '[Ac4 Mn4 Ag8]' _cell_volume [397.4373] _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 Mn Mn1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
agm001253206
Cd5Ga3In12
data_[Cd40In96Ga24] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.8603] _cell_length_b [16.8603] _cell_length_c [16.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cd5(In4Ga)3] _chemical_formula_sum '[Cd40 In96 Ga24]' _cell_volume [4792.8521] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 24 0.0000 0.2500 0.3750 1 Cd Cd1 16 0.0000 0.0000 0.0000 1 In In2 96 0.0174 0.0851 0.6505 1 Ga Ga3 24 0.0000 0.2500 0.1250 1 ]
agm002646854
BeCa2Pt
data_[Ca8Be4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0035] _cell_length_b [7.0035] _cell_length_c [7.0035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2BePt] _chemical_formula_sum '[Ca8 Be4 Pt4]' _cell_volume [343.5187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Be Be1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 ]
agm004231614
CoFe2Sc
data_[Sc3Fe6Co3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7805] _cell_length_b [2.7805] _cell_length_c [24.9420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ScFe2Co] _chemical_formula_sum '[Sc3 Fe6 Co3]' _cell_volume [167.0017] _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 [ Sc Sc0 3 0.0000 0.0000 0.4984 1 Fe Fe1 3 0.0000 0.0000 0.0019 1 Fe Fe2 3 0.0000 0.0000 0.2570 1 Co Co3 3 0.0000 0.0000 0.7427 1 ]
agm005078258
FeO6PdTe
data_[Fe2Te2Pd2O12] 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 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.7303] _cell_length_b [4.7303] _cell_length_c [9.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [FeTePdO6] _chemical_formula_sum '[Fe2 Te2 Pd2 O12]' _cell_volume [209.1673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.6685 1 Te Te1 2 0.0000 0.0000 0.3344 1 Pd Pd2 2 0.0000 0.0000 0.9998 1 O O3 4 0.1866 0.8134 0.4968 1 O O4 4 0.1930 0.8070 0.1731 1 O O5 4 0.2005 0.7995 0.8287 1 ]
oqmd-6870628
BaGeIr2
data_[Ba2Ge2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [4.2652] _cell_length_b [7.6454] _cell_length_c [5.4577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [BaGeIr2] _chemical_formula_sum '[Ba2 Ge2 Ir4]' _cell_volume [177.9703] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5833 0.1265 1 Ge Ge1 2 0.0000 0.1227 0.3825 1 Ir Ir2 2 0.0000 0.1481 0.8591 1 Ir Ir3 2 0.0000 0.8378 0.6320 1 ]
agm001570696
CdFe2GeTl
data_[Tl1Cd1Fe2Ge1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6001] _cell_length_b [4.6001] _cell_length_c [5.4182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCdFe2Ge] _chemical_formula_sum '[Tl1 Cd1 Fe2 Ge1]' _cell_volume [114.6543] _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 [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Fe Fe2 2 0.0000 0.5000 0.0000 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 ]
agm001374340
AuLaRhSc
data_[La4Sc4Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0575] _cell_length_b [7.0575] _cell_length_c [7.0575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaScRhAu] _chemical_formula_sum '[La4 Sc4 Rh4 Au4]' _cell_volume [351.5204] _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 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.2500 0.2500 0.7500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm003877674
In2ScW
data_[Sc2In4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9817] _cell_length_b [8.8034] _cell_length_c [3.0071] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScIn2W] _chemical_formula_sum '[Sc2 In4 W2]' _cell_volume [158.3518] _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 0.5000 0.5000 1 In In1 4 0.2500 0.2500 0.0000 1 W W2 2 0.0000 0.0000 0.5000 1 ]
agm003048732
Br3CsIn
data_[Cs4In4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3234] _cell_length_b [4.6960] _cell_length_c [9.7096] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsInBr3] _chemical_formula_sum '[Cs4 In4 Br12]' _cell_volume [832.7336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1029 0.5000 0.3791 1 In In1 4 0.1858 0.0000 0.8369 1 Br Br2 4 0.0565 0.0000 0.6667 1 Br Br3 4 0.1522 0.5000 0.0038 1 Br Br4 4 0.2440 0.5000 0.6890 1 ]
oqmd-8104964
AlRu8
data_[Al1Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.2238] _cell_length_b [8.2238] _cell_length_c [2.5823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AlRu8] _chemical_formula_sum '[Al1 Ru8]' _cell_volume [151.2461] _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 [ Al Al0 1 0.0000 0.0000 0.5000 1 Ru Ru1 6 0.1690 0.3380 0.0000 1 Ru Ru2 2 0.3333 0.6667 0.0000 1 ]
oqmd-9001549
HoNiO6Si2
data_[Ho4Si8Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9904] _cell_length_b [8.9821] _cell_length_c [5.0663] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [HoSi2NiO6] _chemical_formula_sum '[Ho4 Si8 Ni4 O24]' _cell_volume [449.4915] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.2611 0.2500 1 Si Si1 8 0.2001 0.4107 0.7788 1 Ni Ni2 4 0.0000 0.0910 0.7500 1 O O3 8 0.1259 0.2641 0.6536 1 O O4 8 0.1378 0.0866 0.1779 1 O O5 8 0.1419 0.4482 0.0681 1 ]
agm001184724
LuNb4Sc
data_[Lu4Sc4Nb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9741] _cell_length_b [7.9741] _cell_length_c [7.9741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuScNb4] _chemical_formula_sum '[Lu4 Sc4 Nb16]' _cell_volume [507.0390] _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 [ Lu Lu0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Nb Nb2 16 0.1247 0.1247 0.6247 1 ]
agm001597682
Cd2CrCsMg
data_[Cs1Mg1Cr1Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5926] _cell_length_b [6.5926] _cell_length_c [5.7620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsMgCrCd2] _chemical_formula_sum '[Cs1 Mg1 Cr1 Cd2]' _cell_volume [250.4297] _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 Mg Mg1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 Cd Cd3 2 0.0000 0.5000 0.0000 1 ]
agm001508563
CRb2SrY
data_[Rb2Sr1Y1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.9324] _cell_length_b [7.9324] _cell_length_c [4.3319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2SrYC] _chemical_formula_sum '[Rb2 Sr1 Y1 C1]' _cell_volume [272.5765] _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 0.0000 0.5000 0.0000 1 Sr Sr1 1 0.5000 0.5000 0.5000 1 Y Y2 1 0.0000 0.0000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm004567629
Al4Tb2Y2Zn
data_[Tb4Y4Al8Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.9710] _cell_length_b [6.9710] _cell_length_c [8.8859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Y2Al4Zn] _chemical_formula_sum '[Tb4 Y4 Al8 Zn2]' _cell_volume [431.8113] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.3056 1 Y Y1 4 0.0000 0.5000 0.2500 1 Al Al2 8 0.2446 0.2446 0.0000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
agm004862925
ErNd4Pr2Sc
data_[Pr2Nd4Er1Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1228] _cell_length_b [5.1228] _cell_length_c [10.1821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2Nd4ErSc] _chemical_formula_sum '[Pr2 Nd4 Er1 Sc1]' _cell_volume [267.2132] _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 1 0.0000 0.0000 0.0000 1 Pr Pr1 1 0.5000 0.5000 0.5000 1 Nd Nd2 4 0.0000 0.5000 0.2543 1 Er Er3 1 0.5000 0.5000 0.0000 1 Sc Sc4 1 0.0000 0.0000 0.5000 1 ]
agm005564496
Ac5Ag2Os2
data_[Ac20Ag8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [16.2518] _cell_length_b [8.3538] _cell_length_c [8.2823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ac5(AgOs)2] _chemical_formula_sum '[Ac20 Ag8 Os8]' _cell_volume [1124.4412] _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 16 0.1207 0.1633 0.3390 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Ag Ag2 8 0.2084 0.0000 0.0000 1 Os Os3 8 0.0000 0.1364 0.6356 1 ]
oqmd-9818406
MoRe6V
data_[V1Re6Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3599] _cell_length_b [4.3599] _cell_length_c [6.2390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VRe6Mo] _chemical_formula_sum '[V1 Re6 Mo1]' _cell_volume [118.5960] _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 [ V V0 1 0.5000 0.5000 0.5000 1 Re Re1 4 0.0000 0.5000 0.2606 1 Re Re2 1 0.0000 0.0000 0.5000 1 Re Re3 1 0.5000 0.5000 0.0000 1 Mo Mo4 1 0.0000 0.0000 0.0000 1 ]
agm003813737
BrCaSe2
data_[Ca1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.4672] _cell_length_b [5.5444] _cell_length_c [5.0213] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0352] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaSe2Br] _chemical_formula_sum '[Ca1 Se2 Br1]' _cell_volume [120.1098] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.0000 1 Se Se1 2 0.3072 0.0000 0.1294 1 Br Br2 1 0.0000 0.5000 0.5000 1 ]
agm004272027
Ru2SeTe
data_[Te1Ru2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.2795] _cell_length_b [3.9684] _cell_length_c [4.5558] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TeRu2Se] _chemical_formula_sum '[Te1 Ru2 Se1]' _cell_volume [76.4741] _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 0.0000 1 Ru Ru1 2 0.2236 0.0000 0.3073 1 Se Se2 1 0.0000 0.5000 0.5000 1 ]
agm003677203
AgIn5Sm6
data_[Sm12In10Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5299] _cell_length_b [11.4902] _cell_length_c [9.8590] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8222] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6In5Ag] _chemical_formula_sum '[Sm12 In10 Ag2]' _cell_volume [718.2924] _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 [ Sm Sm0 8 0.2280 0.8344 0.2324 1 Sm Sm1 4 0.2290 0.0000 0.7255 1 In In2 4 0.0000 0.1957 0.5000 1 In In3 4 0.0000 0.3639 0.0000 1 In In4 2 0.0000 0.5000 0.5000 1 Ag Ag5 2 0.0000 0.0000 0.0000 1 ]
agm003309991
Rh2Tm3Y2
data_[Y4Tm6Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8990] _cell_length_b [3.7872] _cell_length_c [8.8334] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5629] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2Tm3Rh2] _chemical_formula_sum '[Y4 Tm6 Rh4]' _cell_volume [356.0518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1638 0.0000 0.8058 1 Tm Tm1 4 0.1175 0.5000 0.4316 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Rh Rh3 4 0.1730 0.0000 0.2395 1 ]
agm2000039762
MgSe
data_[Mg14Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [18.4653] _cell_length_b [15.1099] _cell_length_c [9.3112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [MgSe] _chemical_formula_sum '[Mg14 Se14]' _cell_volume [2597.9277] _cell_formula_units_Z [14] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4589 0.4905 0.4369 1 Mg Mg1 2 0.4631 0.2967 0.7165 1 Mg Mg2 2 0.4843 0.1304 0.9070 1 Mg Mg3 2 0.4954 0.0084 0.6423 1 Mg Mg4 2 0.5173 0.2933 0.0869 1 Mg Mg5 2 0.5220 0.1640 0.3786 1 Mg Mg6 2 0.5661 0.4829 0.2143 1 Se Se7 2 0.4012 0.2605 0.9502 1 Se Se8 2 0.4226 0.4558 0.6870 1 Se Se9 2 0.4315 0.0272 0.3893 1 Se Se10 2 0.5203 0.3401 0.3529 1 Se Se11 2 0.5510 0.1683 0.6585 1 Se Se12 2 0.5773 0.1332 0.1223 1 Se Se13 2 0.5889 0.4262 0.9574 1 ]
agm001578797
B2FeInTi
data_[Ti1In1Fe1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9627] _cell_length_b [3.9627] _cell_length_c [4.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInFeB2] _chemical_formula_sum '[Ti1 In1 Fe1 B2]' _cell_volume [70.2588] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.5000 1 In In1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 B B3 2 0.0000 0.5000 0.0000 1 ]
agm003556674
GaSc3Se4
data_[Sc6Ga2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.3113] _cell_length_b [7.5750] _cell_length_c [7.4566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Sc3GaSe4] _chemical_formula_sum '[Sc6 Ga2 Se8]' _cell_volume [469.4541] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2123 0.3502 0.5025 1 Sc Sc1 2 0.0000 0.7585 0.4861 1 Ga Ga2 2 0.0000 0.1197 0.9943 1 Se Se3 4 0.2412 0.3381 0.1529 1 Se Se4 2 0.0000 0.1079 0.5906 1 Se Se5 2 0.0000 0.7646 0.1335 1 ]
agm005632151
BeDy2Ge3
data_[Dy16Be8Ge24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Be 1.5700 1.0500 0.5900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.0296] _cell_length_b [8.1366] _cell_length_c [14.0529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Dy2BeGe3] _chemical_formula_sum '[Dy16 Be8 Ge24]' _cell_volume [918.1237] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2429 0.0000 0.0000 1 Dy Dy1 8 0.2500 0.2500 0.2500 1 Be Be2 8 0.0000 0.0000 0.3331 1 Ge Ge3 16 0.0000 0.2309 0.4123 1 Ge Ge4 8 0.0000 0.0000 0.1754 1 ]
agm002998338
IN2Na2
data_[Na4I2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.3544] _cell_length_b [6.3544] _cell_length_c [3.7761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2IN2] _chemical_formula_sum '[Na4 I2 N4]' _cell_volume [152.4714] _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 4 0.1388 0.6388 0.5000 1 I I1 2 0.0000 0.0000 0.0000 1 N N2 4 0.1799 0.3201 0.0000 1 ]
agm003668924
Er7InRh4
data_[Er14In2Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4096] _cell_length_b [5.4669] _cell_length_c [9.5442] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0305] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Er7InRh4] _chemical_formula_sum '[Er14 In2 Rh8]' _cell_volume [572.9305] _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 [ Er Er0 4 0.0745 0.0000 0.3739 1 Er Er1 4 0.1798 0.5000 0.6282 1 Er Er2 4 0.2125 0.0000 0.8784 1 Er Er3 2 0.0000 0.5000 0.0000 1 In In4 2 0.0000 0.0000 0.0000 1 Rh Rh5 4 0.0661 0.5000 0.7772 1 Rh Rh6 4 0.2028 0.5000 0.3435 1 ]
agm005444275
AgMn4Tl
data_[Mn16Tl4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1010] _cell_length_b [7.1010] _cell_length_c [7.1010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mn4TlAg] _chemical_formula_sum '[Mn16 Tl4 Ag4]' _cell_volume [358.0669] _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 16 0.1251 0.1251 0.3749 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm2000061943
INV
data_[V2I2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.4515] _cell_length_b [21.0634] _cell_length_c [4.8721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [VIN] _chemical_formula_sum '[V2 I2 N2]' _cell_volume [354.2034] _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 [ V V0 2 0.0000 0.5225 0.4526 1 I I1 2 0.0000 0.6439 0.4561 1 N N2 2 0.0000 0.4964 0.0967 1 ]
agm003546862
Ac3GaIr3
data_[Ac6Ga2Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [8.9494] _cell_length_b [8.9494] _cell_length_c [6.0033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Ac3GaIr3] _chemical_formula_sum '[Ac6 Ga2 Ir6]' _cell_volume [416.3941] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0577 0.3549 0.7500 1 Ga Ga1 2 0.3333 0.6667 0.2500 1 Ir Ir2 6 0.0679 0.3833 0.2500 1 ]
agm002671332
F2ISn
data_[Sn4I4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7225] _cell_length_b [6.7225] _cell_length_c [6.7225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SnIF2] _chemical_formula_sum '[Sn4 I4 F8]' _cell_volume [303.8008] _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 [ Sn Sn0 4 0.0000 0.0000 0.0000 1 I I1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm002689416
GeKSc2
data_[K4Sc8Ge4] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1588] _cell_length_b [7.1588] _cell_length_c [7.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KSc2Ge] _chemical_formula_sum '[K4 Sc8 Ge4]' _cell_volume [366.8830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 ]
agm003916384
InLa3
data_[La6In2] 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 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8696] _cell_length_b [8.6297] _cell_length_c [3.8530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3In] _chemical_formula_sum '[La6 In2]' _cell_volume [261.6685] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.5000 1 La La1 2 0.0000 0.5000 0.0000 1 In In2 2 0.0000 0.0000 0.0000 1 ]
agm004805947
Ce2Hg4HoLi
data_[Li3Ce6Ho3Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2524] _cell_length_b [5.2524] _cell_length_c [25.9103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCe2HoHg4] _chemical_formula_sum '[Li3 Ce6 Ho3 Hg12]' _cell_volume [619.0374] _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 Ce Ce1 6 0.0000 0.0000 0.2475 1 Ho Ho2 3 0.0000 0.0000 0.0000 1 Hg Hg3 6 0.0000 0.0000 0.1256 1 Hg Hg4 6 0.0000 0.0000 0.3754 1 ]
agm004438108
Hg2SiZr
data_[Zr2Si2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2031] _cell_length_b [4.2031] _cell_length_c [9.2818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [ZrSiHg2] _chemical_formula_sum '[Zr2 Si2 Hg4]' _cell_volume [163.9699] _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 0.2500 1 Si Si1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 Hg Hg3 2 0.0000 0.5000 0.7500 1 ]
agm002264201
CoNpSn
data_[Np4Co4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Co 1.8800 1.3500 0.7683 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6213] _cell_length_b [4.8153] _cell_length_c [8.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NpCoSn] _chemical_formula_sum '[Np4 Co4 Sn4]' _cell_volume [222.8234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0073 0.2500 0.2681 1 Co Co1 4 0.2331 0.2500 0.5781 1 Sn Sn2 4 0.2199 0.2500 0.9149 1 ]
agm001050121
HgPmSc
data_[Pm4Sc4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2337] _cell_length_b [3.5617] _cell_length_c [8.6934] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1498] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmScHg] _chemical_formula_sum '[Pm4 Sc4 Hg4]' _cell_volume [320.7108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0865 0.5000 0.8349 1 Sc Sc1 4 0.1448 0.0000 0.5400 1 Hg Hg2 4 0.1460 0.0000 0.1863 1 ]
agm005929693
Ca3SiZn3
data_[Ca12Zn12Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8048] _cell_length_b [4.2659] _cell_length_c [15.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6294] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Zn3Si] _chemical_formula_sum '[Ca12 Zn12 Si4]' _cell_volume [661.8122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0390 0.5000 0.3910 1 Ca Ca1 4 0.1052 0.5000 0.9181 1 Ca Ca2 4 0.2427 0.0000 0.7613 1 Zn Zn3 4 0.0512 0.0000 0.2372 1 Zn Zn4 4 0.1010 0.0000 0.0777 1 Zn Zn5 4 0.1421 0.0000 0.5373 1 Si Si6 4 0.2456 0.0000 0.3890 1 ]
agm005668532
Np2Ru4Tm3
data_[Tm6Np4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Np 1.3600 1.7500 1.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.5177] _cell_length_b [4.2143] _cell_length_c [8.7892] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1766] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm3(NpRu2)2] _chemical_formula_sum '[Tm6 Np4 Ru8]' _cell_volume [384.5943] _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 [ Tm Tm0 4 0.1250 0.5000 0.3903 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Np Np2 4 0.1728 0.5000 0.7812 1 Ru Ru3 4 0.0897 0.0000 0.6330 1 Ru Ru4 4 0.2160 0.5000 0.0946 1 ]
agm002884848
Fe2STi
data_[Ti4Fe8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8393] _cell_length_b [6.8393] _cell_length_c [4.7414] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiFe2S] _chemical_formula_sum '[Ti4 Fe8 S4]' _cell_volume [221.7871] _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 [ Ti Ti0 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.1650 0.2500 0.6250 1 S S2 4 0.0000 0.0000 0.5000 1 ]
agm004564650
Ba2Bi4HoMg2
data_[Ba4Ho2Mg4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0665] _cell_length_b [4.8785] _cell_length_c [7.9248] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Ho(MgBi2)2] _chemical_formula_sum '[Ba4 Ho2 Mg4 Bi8]' _cell_volume [623.7780] _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 0.1354 0.0000 0.5901 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.1689 0.5000 0.9887 1 Bi Bi3 4 0.0010 0.5000 0.2668 1 Bi Bi4 4 0.2018 0.0000 0.2046 1 ]
agm005796537
I4PbV
data_[V2Pb2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3234] _cell_length_b [4.3146] _cell_length_c [7.8204] _cell_angle_alpha [90.0000] _cell_angle_beta [113.2380] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [VPbI4] _chemical_formula_sum '[V2 Pb2 I8]' _cell_volume [506.1065] _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 [ V V0 2 0.0000 0.5000 0.5000 1 Pb Pb1 2 0.0000 0.0000 0.0000 1 I I2 4 0.1067 0.0000 0.4493 1 I I3 4 0.1175 0.5000 0.8866 1 ]
agm002530346
CdIMo3
data_[Cd1Mo3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8828] _cell_length_b [4.8828] _cell_length_c [4.8828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdMo3I] _chemical_formula_sum '[Cd1 Mo3 I1]' _cell_volume [116.4128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
agm002896557
IrSb2Tc
data_[Tc4Sb8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9670] _cell_length_b [5.9670] _cell_length_c [11.8000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcSb2Ir] _chemical_formula_sum '[Tc4 Sb8 Ir4]' _cell_volume [420.1399] _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 [ Tc Tc0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2480 0.2500 0.1250 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm003333068
Bi4Na3Pd2
data_[Na6Bi8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6087] _cell_length_b [4.4749] _cell_length_c [9.6333] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3(Bi2Pd)2] _chemical_formula_sum '[Na6 Bi8 Pd4]' _cell_volume [499.4848] _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 4 0.1459 0.5000 0.4359 1 Na Na1 2 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0675 0.0000 0.6670 1 Bi Bi3 4 0.2003 0.5000 0.1092 1 Pd Pd4 4 0.1575 0.5000 0.8156 1 ]
agm001333773
ErNiRhSn
data_[Er4Ni4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5552] _cell_length_b [6.5552] _cell_length_c [6.5552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErNiSnRh] _chemical_formula_sum '[Er4 Ni4 Sn4 Rh4]' _cell_volume [281.6840] _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 [ Er Er0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
agm004649556
Ho6ScSm2Tm3
data_[Sm4Ho12Tm6Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0775] _cell_length_b [10.5190] _cell_length_c [11.6441] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9845] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm2Ho6Tm3Sc] _chemical_formula_sum '[Sm4 Ho12 Tm6 Sc2]' _cell_volume [733.1238] _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 [ Sm Sm0 4 0.0000 0.3333 0.0000 1 Ho Ho1 8 0.2488 0.1653 0.2509 1 Ho Ho2 4 0.2470 0.0000 0.7490 1 Tm Tm3 4 0.0000 0.1662 0.5000 1 Tm Tm4 2 0.0000 0.5000 0.5000 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]
agm005978124
Au4SmY2
data_[Sm2Y4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.1466] _cell_length_b [7.1466] _cell_length_c [7.0359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm(YAu2)2] _chemical_formula_sum '[Sm2 Y4 Au8]' _cell_volume [359.3484] _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 [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.5000 0.0000 1 Au Au2 8 0.2500 0.2500 0.2500 1 ]
agm001140447
Au2PrTl
data_[Pr1Tl1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8324] _cell_length_b [3.8324] _cell_length_c [6.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrTlAu2] _chemical_formula_sum '[Pr1 Tl1 Au2]' _cell_volume [100.4005] _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 1 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.0000 0.0000 0.2368 1 ]
agm004258881
CaFeIr2
data_[Ca2Fe2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1594] _cell_length_b [2.8423] _cell_length_c [5.3108] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaFeIr2] _chemical_formula_sum '[Ca2 Fe2 Ir4]' _cell_volume [135.1518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Ir Ir2 4 0.2335 0.0000 0.1973 1 ]
agm005678244
Ag2Br6Rb
data_[Rb2Ag4Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1615] _cell_length_b [5.5410] _cell_length_c [12.7838] _cell_angle_alpha [90.0000] _cell_angle_beta [133.6141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb(AgBr3)2] _chemical_formula_sum '[Rb2 Ag4 Br12]' _cell_volume [931.4033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.5000 1 Ag Ag1 4 0.1403 0.0000 0.8750 1 Br Br2 4 0.0163 0.0000 0.1085 1 Br Br3 4 0.0415 0.0000 0.3785 1 Br Br4 4 0.1667 0.5000 0.8889 1 ]
agm003376246
Cu3Nd3Ni8
data_[Nd6Cu6Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0413] _cell_length_b [8.9701] _cell_length_c [12.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3Cu3Ni8] _chemical_formula_sum '[Nd6 Cu6 Ni16]' _cell_volume [442.0163] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.1941 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.0000 0.2174 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.5000 1 Ni Ni4 8 0.0000 0.2715 0.3899 1 Ni Ni5 8 0.0000 0.3218 0.1933 1 ]
agm002870710
ORuZr2
data_[Zr8Ru4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1803] _cell_length_b [6.1803] _cell_length_c [7.4536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2RuO] _chemical_formula_sum '[Zr8 Ru4 O4]' _cell_volume [284.6997] _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 8 0.1850 0.2500 0.6250 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm2000111102
Br3Mn
data_[Mn2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.5667] _cell_length_b [6.5667] _cell_length_c [17.9551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [MnBr3] _chemical_formula_sum '[Mn2 Br6]' _cell_volume [670.5144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.3333 0.6667 0.5000 1 Br Br1 6 0.0000 0.3683 0.5823 1 ]
agm003952760
CrLa2Tc
data_[La2Cr1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2553] _cell_length_b [3.8910] _cell_length_c [8.0010] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8018] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [La2CrTc] _chemical_formula_sum '[La2 Cr1 Tc1]' _cell_volume [100.4080] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.6198 0.5000 0.3364 1 La La1 1 0.8826 0.0000 0.9144 1 Cr Cr2 1 0.4187 0.5000 0.6728 1 Tc Tc3 1 0.0790 0.0000 0.5765 1 ]
agm002823420
BiCuPd2
data_[Cu4Bi4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.3103] _cell_length_b [7.3103] _cell_length_c [5.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuBiPd2] _chemical_formula_sum '[Cu4 Bi4 Pd8]' _cell_volume [295.8999] _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 [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pd Pd2 8 0.2215 0.2500 0.6250 1 ]
agm003454027
CeS4Th2
data_[Ce4Th8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9425] _cell_length_b [13.4433] _cell_length_c [13.2269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ce(ThS2)2] _chemical_formula_sum '[Ce4 Th8 S16]' _cell_volume [701.0231] _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 0.3776 0.2500 1 Th Th1 8 0.0000 0.1380 0.0657 1 S S2 8 0.0000 0.2262 0.6314 1 S S3 4 0.0000 0.0314 0.2500 1 S S4 4 0.0000 0.5000 0.0000 1 ]
agm001293564
IrTaTiZr
data_[Zr4Ta4Ti4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5233] _cell_length_b [6.5233] _cell_length_c [6.5233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTaTiIr] _chemical_formula_sum '[Zr4 Ta4 Ti4 Ir4]' _cell_volume [277.5892] _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 Ta Ta1 4 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
agm003419024
BiHg2Li3
data_[Li3Hg2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4429] _cell_length_b [3.4429] _cell_length_c [10.3057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li3Hg2Bi] _chemical_formula_sum '[Li3 Hg2 Bi1]' _cell_volume [122.1569] _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 2 0.0000 0.0000 0.3133 1 Li Li1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.5000 0.5000 0.1526 1 Bi Bi3 1 0.5000 0.5000 0.5000 1 ]
agm005554679
Ge3La2Mg2
data_[La8Mg8Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.1298] _cell_length_b [4.4684] _cell_length_c [12.5114] _cell_angle_alpha [90.0000] _cell_angle_beta [126.4869] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Mg2Ge3] _chemical_formula_sum '[La8 Mg8 Ge12]' _cell_volume [724.9929] _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 0.1082 0.5000 0.9480 1 La La1 4 0.2326 0.5000 0.3337 1 Mg Mg2 4 0.0463 0.0000 0.3241 1 Mg Mg3 4 0.0890 0.5000 0.6565 1 Ge Ge4 4 0.0758 0.0000 0.1194 1 Ge Ge5 4 0.1285 0.5000 0.4729 1 Ge Ge6 4 0.1631 0.0000 0.8189 1 ]
agm001242747
PbPuY2
data_[Y2Pu1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9597] _cell_length_b [4.9597] _cell_length_c [4.6443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2PuPb] _chemical_formula_sum '[Y2 Pu1 Pb1]' _cell_volume [114.2449] _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 [ Y Y0 2 0.0000 0.5000 0.0000 1 Pu Pu1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm2000136537
Ag2HfI6K
data_[K1Hf1Ag2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [8.1166] _cell_length_b [8.1166] _cell_length_c [18.4943] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [KHf(AgI3)2] _chemical_formula_sum '[K1 Hf1 Ag2 I6]' _cell_volume [1055.1526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.6667 0.3333 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.3333 0.6667 0.5767 1 I I3 6 0.0157 0.2923 0.5945 1 ]
agm003395135
Ag2Pb2Tb
data_[Tb4Ag8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5748] _cell_length_b [23.3371] _cell_length_c [4.5629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb(AgPb)2] _chemical_formula_sum '[Tb4 Ag8 Pb8]' _cell_volume [487.1453] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.3626 0.2500 1 Ag Ag1 4 0.0000 0.0383 0.7500 1 Ag Ag2 4 0.0000 0.4622 0.7500 1 Pb Pb3 4 0.0000 0.1222 0.2500 1 Pb Pb4 4 0.0000 0.2502 0.7500 1 ]
agm003473956
NbTe5Zr2
data_[Zr8Nb4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5697] _cell_length_b [14.2569] _cell_length_c [12.8853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Zr2NbTe5] _chemical_formula_sum '[Zr8 Nb4 Te20]' _cell_volume [1023.1846] _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 8 0.0000 0.1729 0.5303 1 Nb Nb1 4 0.0000 0.1840 0.2500 1 Te Te2 8 0.0000 0.0347 0.1203 1 Te Te3 8 0.0000 0.3392 0.0948 1 Te Te4 4 0.0000 0.2551 0.7500 1 ]
agm001980498
Hf2SeTa
data_[Hf6Ta3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1898] _cell_length_b [3.1898] _cell_length_c [28.6467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2TaSe] _chemical_formula_sum '[Hf6 Ta3 Se3]' _cell_volume [252.4190] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.0000 0.0000 0.0964 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
agm002199655
B2K2O6Yb
data_[K6Yb3B6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Yb 1.1000 1.7500 1.0840 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.5393] _cell_length_b [5.5393] _cell_length_c [18.4814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Yb(BO3)2] _chemical_formula_sum '[K6 Yb3 B6 O18]' _cell_volume [491.0970] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.2053 1 Yb Yb1 3 0.0000 0.0000 0.0000 1 B B2 6 0.0000 0.0000 0.4107 1 O O3 18 0.0478 0.5239 0.2559 1 ]
oqmd-4494887
BaLi2Sn2
data_[Ba2Li4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8451] _cell_length_b [4.8451] _cell_length_c [11.7815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(LiSn)2] _chemical_formula_sum '[Ba2 Li4 Sn4]' _cell_volume [276.5715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.5000 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.3797 1 ]
agm005172065
Al2AuNdPd5
data_[Nd1Al2Pd5Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1105] _cell_length_b [4.1105] _cell_length_c [9.5702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdAl2Pd5Au] _chemical_formula_sum '[Nd1 Al2 Pd5 Au1]' _cell_volume [161.7032] _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 [ Nd Nd0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.5000 0.5000 0.1304 1 Pd Pd2 4 0.0000 0.5000 0.2699 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 Au Au4 1 0.0000 0.0000 0.0000 1 ]
agm002036347
AsBeBrClPd
data_[Be2As2Pd2Br2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.6968] _cell_length_b [3.6367] _cell_length_c [6.0010] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7814] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeAsPdBrCl] _chemical_formula_sum '[Be2 As2 Pd2 Br2 Cl2]' _cell_volume [247.9201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0236 0.5000 0.7281 1 As As1 2 0.1598 0.5000 0.0865 1 Pd Pd2 2 0.0143 0.0000 0.9683 1 Br Br3 2 0.2869 0.5000 0.8039 1 Cl Cl4 2 0.4659 0.0000 0.4100 1 ]
oqmd-2386587
Cu2SiZn
data_[Zn4Cu8Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.8968] _cell_length_b [5.8968] _cell_length_c [5.8968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnCu2Si] _chemical_formula_sum '[Zn4 Cu8 Si4]' _cell_volume [205.0429] _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 [ Zn Zn0 3 0.0000 0.5000 0.5000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cu Cu2 8 0.2475 0.2475 0.2475 1 Si Si3 3 0.0000 0.0000 0.5000 1 Si Si4 1 0.0000 0.0000 0.0000 1 ]