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oqmd-3420639
CdNiOS
data_[Cd4Ni4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [6.3139] _cell_length_b [7.5381] _cell_length_c [5.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [CdNiSO] _chemical_formula_sum '[Cd4 Ni4 S4 O4]' _cell_volume [281.7963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0938 0.8804 0.4729 1 Ni Ni1 4 0.0593 0.3500 0.5361 1 S S2 4 0.0893 0.3811 0.1463 1 O O3 4 0.0709 0.8763 0.0947 1 ]
agm002997911
Mo2Sb2Te
data_[Sb4Te2Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.8736] _cell_length_b [7.8736] _cell_length_c [3.3308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sb2TeMo2] _chemical_formula_sum '[Sb4 Te2 Mo4]' _cell_volume [206.4865] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 4 0.1459 0.6459 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.1443 0.3557 0.0000 1 ]
agm002391467
AgHg3W
data_[Ag1Hg3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3329] _cell_length_b [5.3329] _cell_length_c [5.3329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AgHg3W] _chemical_formula_sum '[Ag1 Hg3 W1]' _cell_volume [151.6671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1 Hg Hg1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
agm001527672
BMnPdRh2
data_[Mn1B1Pd1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3741] _cell_length_b [4.3741] _cell_length_c [4.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnBPdRh2] _chemical_formula_sum '[Mn1 B1 Pd1 Rh2]' _cell_volume [87.9417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.5000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm002728426
AsBaS2
data_[Ba4As4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2841] _cell_length_b [7.2841] _cell_length_c [7.2841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaAsS2] _chemical_formula_sum '[Ba4 As4 S8]' _cell_volume [386.4782] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm2000101486
NbSe3Ti
data_[Ti2Nb2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.4789] _cell_length_b [18.5395] _cell_length_c [10.7696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [TiNbSe3] _chemical_formula_sum '[Ti2 Nb2 Se6]' _cell_volume [894.2761] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.2500 0.5000 0.2411 1 Nb Nb1 2 0.2500 0.5000 0.5850 1 Se Se2 4 0.2500 0.4045 0.3924 1 Se Se3 2 0.2500 0.5000 0.8484 1 ]
agm1000019569
N10Ru7
data_[Ru14N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.8511] _cell_length_b [20.4740] _cell_length_c [20.4740] _cell_angle_alpha [120.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Ru7N10] _chemical_formula_sum '[Ru14 N20]' _cell_volume [2487.1071] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.0735 0.9989 0.4960 1 Ru Ru1 1 0.1092 0.1209 0.4964 1 Ru Ru2 1 0.1235 0.9941 0.3692 1 Ru Ru3 1 0.1562 0.8655 0.3762 1 Ru Ru4 1 0.1722 0.1406 0.6343 1 Ru Ru5 1 0.2193 0.8957 0.5367 1 Ru Ru6 1 0.3061 0.0290 0.6417 1 Ru Ru7 1 0.5085 0.0057 0.5132 1 Ru Ru8 1 0.6399 0.1323 0.4978 1 Ru Ru9 1 0.6458 0.0145 0.3746 1 Ru Ru10 1 0.6694 0.0274 0.6389 1 Ru Ru11 1 0.7896 0.9180 0.3987 1 Ru Ru12 1 0.7935 0.8991 0.5276 1 Ru Ru13 1 0.8200 0.1086 0.5911 1 N N14 1 0.0207 0.7787 0.2900 1 N N15 1 0.0679 0.0350 0.6983 1 N N16 1 0.3015 0.9325 0.4679 1 N N17 1 0.3581 0.1701 0.5105 1 N N18 1 0.3623 0.2058 0.6359 1 N N19 1 0.3837 0.0018 0.3580 1 N N20 1 0.4199 0.8305 0.3288 1 N N21 1 0.4288 0.8273 0.5325 1 N N22 1 0.4363 0.2108 0.5821 1 N N23 1 0.4924 0.0495 0.7140 1 N N24 1 0.5815 0.8495 0.3409 1 N N25 1 0.5982 0.8300 0.5283 1 N N26 1 0.7917 0.9856 0.5105 1 N N27 1 0.8714 0.1587 0.4664 1 N N28 1 0.9019 0.0343 0.7046 1 N N29 1 0.9124 0.0497 0.3555 1 N N30 1 0.9348 0.1795 0.6786 1 N N31 1 0.9617 0.7247 0.2414 1 N N32 1 0.9671 0.1250 0.3995 1 N N33 1 0.9963 0.8708 0.5640 1 ]
agm001296054
CdPmPtY
data_[Pm4Y4Cd4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3053] _cell_length_b [7.3053] _cell_length_c [7.3053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmYCdPt] _chemical_formula_sum '[Pm4 Y4 Cd4 Pt4]' _cell_volume [389.8593] _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 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm005605312
Cd5Hg3Tl2
data_[Tl8Cd20Hg12] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.3717] _cell_length_b [13.6929] _cell_length_c [6.6987] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tl2Cd5Hg3] _chemical_formula_sum '[Tl8 Cd20 Hg12]' _cell_volume [1035.2642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.1163 0.2700 0.1016 1 Cd Cd1 8 0.1153 0.1457 0.6512 1 Cd Cd2 8 0.2335 0.0419 0.0306 1 Cd Cd3 4 0.0000 0.4839 0.2500 1 Hg Hg4 8 0.1517 0.3551 0.5907 1 Hg Hg5 4 0.0000 0.0581 0.2500 1 ]
agm005041543
CoInS3Ti
data_[Ti2In2Co2S6] 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 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3182] _cell_length_b [3.4852] _cell_length_c [9.0065] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TiInCoS3] _chemical_formula_sum '[Ti2 In2 Co2 S6]' _cell_volume [239.6599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3074 0.2500 0.8374 1 In In1 2 0.2342 0.7500 0.2332 1 Co Co2 2 0.0851 0.7500 0.6060 1 S S3 2 0.1155 0.7500 0.8645 1 S S4 2 0.2053 0.2500 0.5420 1 S S5 2 0.4694 0.2500 0.1417 1 ]
agm005927290
Ca2LiPr2
data_[Li2Ca4Pr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7943] _cell_length_b [3.7943] _cell_length_c [24.4343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(CaPr)2] _chemical_formula_sum '[Li2 Ca4 Pr4]' _cell_volume [351.7698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.0000 0.4133 1 Pr Pr2 4 0.0000 0.0000 0.2004 1 ]
oqmd-6208557
ILa3O4
data_[La3I1O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0997] _cell_length_b [4.0997] _cell_length_c [9.5786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La3IO4] _chemical_formula_sum '[La3 I1 O4]' _cell_volume [160.9913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.2611 1 La La1 1 0.5000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 O O3 4 0.0000 0.5000 0.1540 1 ]
agm003411683
Ge3RhSm2
data_[Sm16Ge24Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.2525] _cell_length_b [8.5142] _cell_length_c [14.6984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sm2Ge3Rh] _chemical_formula_sum '[Sm16 Ge24 Rh8]' _cell_volume [1032.7611] _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 [ Sm Sm0 8 0.2486 0.0000 0.5000 1 Sm Sm1 8 0.2500 0.2500 0.2500 1 Ge Ge2 16 0.0000 0.2471 0.4155 1 Ge Ge3 8 0.0000 0.0000 0.1686 1 Rh Rh4 8 0.0000 0.0000 0.3335 1 ]
agm001542970
CHf2NbZr
data_[Hf2Zr1Nb1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2140] _cell_length_b [5.2140] _cell_length_c [4.0687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ZrNbC] _chemical_formula_sum '[Hf2 Zr1 Nb1 C1]' _cell_volume [110.6105] _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 [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Nb Nb2 1 0.5000 0.5000 0.5000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm002155265
K
data_[K12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.6524] _cell_length_b [8.6524] _cell_length_c [13.7754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [K] _chemical_formula_sum '[K12]' _cell_volume [893.1124] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1718 0.3437 0.7500 1 K K1 4 0.3333 0.6667 0.0641 1 K K2 2 0.0000 0.0000 0.0000 1 ]
oqmd-5662669
NiNpSb
data_[Np4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3790] _cell_length_b [6.3790] _cell_length_c [6.3790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpNiSb] _chemical_formula_sum '[Np4 Ni4 Sb4]' _cell_volume [259.5758] _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 0.2500 0.2500 0.2500 1 Ni Ni1 4 0.0000 0.0000 0.0000 1 Sb Sb2 4 0.2500 0.2500 0.7500 1 ]
agm005489644
FeLi7
data_[Li28Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2036] _cell_length_b [8.2036] _cell_length_c [8.2036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li7Fe] _chemical_formula_sum '[Li28 Fe4]' _cell_volume [552.0913] _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 24 0.0000 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
agm001049632
AcPdSc
data_[Ac4Sc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2070] _cell_length_b [4.1953] _cell_length_c [8.0188] _cell_angle_alpha [90.0000] _cell_angle_beta [126.6527] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcScPd] _chemical_formula_sum '[Ac4 Sc4 Pd4]' _cell_volume [329.4627] _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 0.0738 0.5000 0.3262 1 Sc Sc1 4 0.1928 0.0000 0.0865 1 Pd Pd2 4 0.1421 0.0000 0.6961 1 ]
agm003326077
F2K7O2
data_[K14O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.4140] _cell_length_b [12.1142] _cell_length_c [6.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5554] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K7(OF)2] _chemical_formula_sum '[K14 O4 F4]' _cell_volume [704.9097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2310 0.1759 0.6972 1 K K1 4 0.0619 0.5000 0.7765 1 K K2 2 0.0000 0.0000 0.0000 1 O O3 4 0.2277 0.5000 0.1201 1 F F4 4 0.0000 0.3144 0.5000 1 ]
agm003310255
Pd2Sn3Sr2
data_[Sr4Sn6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4374] _cell_length_b [4.5262] _cell_length_c [7.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [116.5411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Sn3Pd2] _chemical_formula_sum '[Sr4 Sn6 Pd4]' _cell_volume [359.7760] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1449 0.0000 0.7834 1 Sn Sn1 4 0.1307 0.5000 0.4477 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Pd Pd3 4 0.1321 0.0000 0.2225 1 ]
agm003022288
La2Pb2Te
data_[La4Te2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.6765] _cell_length_b [8.6765] _cell_length_c [4.4421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2TePb2] _chemical_formula_sum '[La4 Te2 Pb4]' _cell_volume [334.4127] _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 0.1829 0.6829 0.5000 1 Te Te1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.1216 0.3784 0.0000 1 ]
agm006104383
Co3Dy4Ru
data_[Dy4Co3Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9379] _cell_length_b [4.0796] _cell_length_c [10.2500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy4Co3Ru] _chemical_formula_sum '[Dy4 Co3 Ru1]' _cell_volume [164.6647] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.8538 1 Dy Dy1 1 0.0000 0.5000 0.3552 1 Dy Dy2 1 0.5000 0.0000 0.1465 1 Dy Dy3 1 0.5000 0.5000 0.6421 1 Co Co4 1 0.0000 0.0000 0.5504 1 Co Co5 1 0.0000 0.5000 0.0687 1 Co Co6 1 0.5000 0.0000 0.4444 1 Ru Ru7 1 0.5000 0.5000 0.9388 1 ]
oqmd-3177479
InMnTiY
data_[Y4Ti4Mn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8438] _cell_length_b [6.8438] _cell_length_c [6.8438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YTiMnIn] _chemical_formula_sum '[Y4 Ti4 Mn4 In4]' _cell_volume [320.5452] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
agm2000106231
AsIMn
data_[Mn4As4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [19.0520] _cell_length_b [3.8405] _cell_length_c [14.5614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [MnAsI] _chemical_formula_sum '[Mn4 As4 I4]' _cell_volume [1065.4486] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0559 0.1805 0.3391 1 As As1 4 0.0552 0.6576 0.4492 1 I I2 4 0.1063 0.6805 0.2250 1 ]
agm2000078346
Li2PbTe2
data_[Li2Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.9884] _cell_length_b [4.7448] _cell_length_c [18.0799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Li2Te2Pb] _chemical_formula_sum '[Li2 Te2 Pb1]' _cell_volume [427.9318] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.3366 0.5000 0.4498 1 Li Li1 1 0.9971 0.0000 0.4727 1 Te Te2 1 0.0387 0.5000 0.5784 1 Te Te3 1 0.5069 0.0000 0.4144 1 Pb Pb4 1 0.4831 0.0000 0.5847 1 ]
agm001383686
CaIrNaNd
data_[Na4Ca4Nd4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2775] _cell_length_b [7.2775] _cell_length_c [7.2775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCaNdIr] _chemical_formula_sum '[Na4 Ca4 Nd4 Ir4]' _cell_volume [385.4256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.2500 0.2500 0.2500 1 Nd Nd2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm001168456
Hf12Sb3Tc5
data_[Hf96Tc40Sb24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [15.8718] _cell_length_b [15.8718] _cell_length_c [15.8718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Hf12Tc5Sb3] _chemical_formula_sum '[Hf96 Tc40 Sb24]' _cell_volume [3998.2982] _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 [ Hf Hf0 96 0.0264 0.0619 0.6456 1 Tc Tc1 24 0.0000 0.2500 0.3750 1 Tc Tc2 16 0.0000 0.0000 0.0000 1 Sb Sb3 24 0.0000 0.2500 0.1250 1 ]
agm004773040
AcAs2Au4Tl
data_[Ac1Tl1As2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2014] _cell_length_b [4.2014] _cell_length_c [10.6246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcTl(AsAu2)2] _chemical_formula_sum '[Ac1 Tl1 As2 Au4]' _cell_volume [187.5431] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 As As2 2 0.5000 0.5000 0.3677 1 Au Au3 4 0.0000 0.5000 0.2044 1 ]
agm005681323
MoRu3Sm2
data_[Sm4Mo2Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6702] _cell_length_b [5.6702] _cell_length_c [8.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sm2MoRu3] _chemical_formula_sum '[Sm4 Mo2 Ru6]' _cell_volume [226.1898] _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 0.3333 0.6667 0.9381 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 Ru Ru2 6 0.1695 0.3390 0.2500 1 ]
agm2000124356
IPt2
data_[Pt6I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.1095] _cell_length_b [9.1095] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Pt2I] _chemical_formula_sum '[Pt6 I3]' _cell_volume [1077.9758] _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 [ Pt Pt0 6 0.1625 0.6587 0.5000 1 I I1 3 0.0000 0.3152 0.5000 1 ]
agm003005282
NiTe2Y2
data_[Y4Ni2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9749] _cell_length_b [7.9749] _cell_length_c [4.1654] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2NiTe2] _chemical_formula_sum '[Y4 Ni2 Te4]' _cell_volume [264.9164] _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 0.1587 0.3413 0.0000 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.1505 0.6505 0.5000 1 ]
mp-2228906
LaMgNb2O8Rb2
data_[Rb2La1Mg1Nb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8999] _cell_length_b [4.0138] _cell_length_c [16.9972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Rb2LaMgNb2O8] _chemical_formula_sum '[Rb2 La1 Mg1 Nb2 O8]' _cell_volume [266.0618] _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 0.0000 0.2085 1 La La1 1 0.0000 0.0000 0.5000 1 Mg Mg2 1 0.0000 0.5000 0.0000 1 Nb Nb3 2 0.5000 0.5000 0.3691 1 O O4 2 0.0000 0.5000 0.3928 1 O O5 2 0.5000 0.0000 0.3908 1 O O6 2 0.5000 0.5000 0.2600 1 O O7 1 0.5000 0.5000 0.0000 1 O O8 1 0.5000 0.5000 0.5000 1 ]
oqmd-9235295
CoCr2N
data_[Cr24Co12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4112] _cell_length_b [4.8552] _cell_length_c [12.4530] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6946] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cr2CoN] _chemical_formula_sum '[Cr24 Co12 N12]' _cell_volume [494.0980] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.0458 0.4136 0.3866 1 Cr Cr1 8 0.1112 0.0801 0.5817 1 Cr Cr2 8 0.2209 0.0840 0.9184 1 Co Co3 8 0.2426 0.3494 0.7497 1 Co Co4 4 0.0000 0.0771 0.7500 1 N N5 8 0.0771 0.2694 0.9993 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm002319756
PrSiW
data_[Pr4Si4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4737] _cell_length_b [3.9025] _cell_length_c [8.6171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrSiW] _chemical_formula_sum '[Pr4 Si4 W4]' _cell_volume [251.3281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0363 0.2500 0.3404 1 Si Si1 4 0.2266 0.7500 0.1401 1 W W2 4 0.1095 0.2500 0.9557 1 ]
agm001667506
AsHNaTl2
data_[Na1Tl2As1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9269] _cell_length_b [4.9269] _cell_length_c [4.5063] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTl2AsH] _chemical_formula_sum '[Na1 Tl2 As1 H1]' _cell_volume [109.3886] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.0000 1 As As2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm003609742
OsPmRu
data_[Pm4Os4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.2243] _cell_length_b [5.5749] _cell_length_c [7.7153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [PmOsRu] _chemical_formula_sum '[Pm4 Os4 Ru4]' _cell_volume [224.7054] _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 0.0000 0.2500 0.6238 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
agm002386115
As2Cr2LiNd
data_[Li1Nd1Cr2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1850] _cell_length_b [4.1850] _cell_length_c [6.8885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiNd(CrAs)2] _chemical_formula_sum '[Li1 Nd1 Cr2 As2]' _cell_volume [104.4851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 Cr Cr2 2 0.3333 0.6667 0.3637 1 As As3 2 0.3333 0.6667 0.7265 1 ]
agm004774417
Ag2NaS4Ta
data_[Na2Ta2Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [6.1402] _cell_length_b [6.1402] _cell_length_c [10.6893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [NaTa(AgS2)2] _chemical_formula_sum '[Na2 Ta2 Ag4 S8]' _cell_volume [403.0062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Ta Ta1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.5000 0.2500 1 S S3 8 0.2168 0.2168 0.8760 1 ]
agm003465851
Dy5Sc2Y
data_[Dy20Y4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8233] _cell_length_b [8.8233] _cell_length_c [12.3328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Dy5YSc2] _chemical_formula_sum '[Dy20 Y4 Sc8]' _cell_volume [960.1191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 16 0.1502 0.3498 0.6583 1 Dy Dy1 4 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.0000 0.2500 1 Sc Sc3 8 0.1444 0.3556 0.0000 1 ]
agm005803472
Br12Pb7S
data_[Pb21S3Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.6847] _cell_length_b [15.6847] _cell_length_c [10.9179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pb7SBr12] _chemical_formula_sum '[Pb21 S3 Br36]' _cell_volume [2326.0795] _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 [ Pb Pb0 18 0.0461 0.1785 0.8382 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 S S2 3 0.0000 0.0000 0.0000 1 Br Br3 18 0.0278 0.5884 0.6546 1 Br Br4 18 0.0412 0.1708 0.3270 1 ]
agm003765294
CdNdPr6
data_[Pr18Nd3Cd3] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.7246] _cell_length_b [9.7246] _cell_length_c [10.1522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6NdCd] _chemical_formula_sum '[Pr18 Nd3 Cd3]' _cell_volume [831.4371] _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 [ Pr Pr0 18 0.0240 0.2626 0.2136 1 Nd Nd1 3 0.0000 0.0000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
agm006021852
As4Er3Sc
data_[Er3Sc1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7077] _cell_length_b [5.7077] _cell_length_c [5.7077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er3ScAs4] _chemical_formula_sum '[Er3 Sc1 As4]' _cell_volume [185.9448] _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 [ Er Er0 3 0.0000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 As As2 3 0.0000 0.0000 0.5000 1 As As3 1 0.5000 0.5000 0.5000 1 ]
agm001008520
AsFPt
data_[As2Pt2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.5018] _cell_length_b [4.9710] _cell_length_c [6.1749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [AsPtF] _chemical_formula_sum '[As2 Pt2 F2]' _cell_volume [107.4889] _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 [ As As0 2 0.0000 0.5000 0.9170 1 Pt Pt1 2 0.0000 0.0000 0.8115 1 F F2 2 0.0000 0.5000 0.4160 1 ]
agm003511973
H7LaPt2
data_[La2H14Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.8874] _cell_length_b [10.4281] _cell_length_c [3.6488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LaH7Pt2] _chemical_formula_sum '[La2 H14 Pt4]' _cell_volume [185.9656] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 H H1 8 0.1596 0.1384 0.5000 1 H H2 4 0.0000 0.3353 0.0000 1 H H3 2 0.0000 0.5000 0.5000 1 Pt Pt4 4 0.0000 0.3291 0.5000 1 ]
agm005738700
AgScZn3
data_[Sc4Zn12Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.9257] _cell_length_b [14.9504] _cell_length_c [4.8605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ScZn3Ag] _chemical_formula_sum '[Sc4 Zn12 Ag4]' _cell_volume [357.9314] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.1962 0.2500 1 Zn Zn1 8 0.2460 0.3682 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.4258 0.7500 1 ]
agm001839452
AlScSm
data_[Sm2Sc2Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3431] _cell_length_b [3.3431] _cell_length_c [13.1858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmScAl] _chemical_formula_sum '[Sm2 Sc2 Al2]' _cell_volume [147.3656] _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 0.6048 1 Sc Sc1 2 0.0000 0.0000 0.3045 1 Al Al2 2 0.0000 0.0000 0.9407 1 ]
agm003740456
CuIO4
data_[Cu2I2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.5424] _cell_length_b [4.7405] _cell_length_c [5.9115] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0506] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuIO4] _chemical_formula_sum '[Cu2 I2 O8]' _cell_volume [144.9518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.5000 0.0000 0.5000 1 I I1 2 0.0000 0.0000 0.0000 1 O O2 4 0.1618 0.7003 0.8350 1 O O3 4 0.3258 0.2020 0.1142 1 ]
mp-1201965
Mn5O12P2
data_[Mn20P8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5407] _cell_length_b [9.1851] _cell_length_c [17.2927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Mn5(PO6)2] _chemical_formula_sum '[Mn20 P8 O48]' _cell_volume [880.0475] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0483 0.8677 0.4709 1 Mn Mn1 4 0.0504 0.6387 0.6252 1 Mn Mn2 4 0.0584 0.8412 0.2797 1 Mn Mn3 4 0.0968 0.4851 0.8118 1 Mn Mn4 4 0.2226 0.3016 0.5651 1 P P5 4 0.1270 0.0547 0.1340 1 P P6 4 0.1884 0.1696 0.3794 1 O O7 4 0.0099 0.7126 0.1780 1 O O8 4 0.0633 0.7639 0.8630 1 O O9 4 0.0903 0.2168 0.4609 1 O O10 4 0.1136 0.2255 0.1352 1 O O11 4 0.1216 0.2254 0.9665 1 O O12 4 0.1228 0.4919 0.3800 1 O O13 4 0.1458 0.2576 0.8059 1 O O14 4 0.1736 0.9920 0.5772 1 O O15 4 0.2154 0.9966 0.3830 1 O O16 4 0.2313 0.0029 0.2150 1 O O17 4 0.2410 0.5631 0.7201 1 O O18 4 0.2452 0.4754 0.0583 1 ]
agm001943122
PdSe2Tb
data_[Tb3Pd3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8005] _cell_length_b [3.8005] _cell_length_c [24.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbPdSe2] _chemical_formula_sum '[Tb3 Pd3 Se6]' _cell_volume [311.8271] _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 [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Pd Pd1 3 -0.0000 -0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.1125 1 ]
agm005540511
Ca2Li
data_[Li2Ca4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7555] _cell_length_b [5.5768] _cell_length_c [10.3409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [LiCa2] _chemical_formula_sum '[Li2 Ca4]' _cell_volume [216.5758] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5946 1 Ca Ca1 2 0.0000 0.0000 0.2668 1 Ca Ca2 2 0.5000 0.0000 0.9412 1 ]
oqmd-4590924
FeGdKTe3
data_[K4Gd4Fe4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3670] _cell_length_b [15.9427] _cell_length_c [11.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KGdFeTe3] _chemical_formula_sum '[K4 Gd4 Fe4 Te12]' _cell_volume [801.7931] _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 0.2503 0.7500 1 Gd Gd1 4 0.0000 0.5000 0.0000 1 Fe Fe2 4 0.0000 0.0312 0.2500 1 Te Te3 8 0.0000 0.1295 0.0666 1 Te Te4 4 0.0000 0.4294 0.2500 1 ]
agm003357228
Ac3Pm2Pr8
data_[Ac6Pm4Pr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.3180] _cell_length_b [8.1438] _cell_length_c [5.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1853] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3(PmPr4)2] _chemical_formula_sum '[Ac6 Pm4 Pr16]' _cell_volume [1024.7325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.2859 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Pr Pr2 8 0.1129 0.2981 0.5014 1 Pr Pr3 4 0.1356 0.0000 0.9980 1 Pr Pr4 4 0.1789 0.5000 0.0044 1 Pm Pm5 4 0.2398 0.0000 0.4945 1 ]
agm003966417
BrCu2Mo
data_[Cu8Mo4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2389] _cell_length_b [6.2389] _cell_length_c [6.2389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cu2MoBr] _chemical_formula_sum '[Cu8 Mo4 Br4]' _cell_volume [242.8478] _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 0.0000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Mo Mo2 4 0.2500 0.2500 0.2500 1 Br Br3 4 0.0000 0.0000 0.5000 1 ]
oqmd-9043454
Ge3Mn4N3W2
data_[Mn16Ge12W8N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.1760] _cell_length_b [5.3284] _cell_length_c [12.4984] _cell_angle_alpha [90.0000] _cell_angle_beta [104.9231] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mn4Ge3W2N3] _chemical_formula_sum '[Mn16 Ge12 W8 N12]' _cell_volume [590.4750] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.1108 0.0868 0.5975 1 Mn Mn1 8 0.2195 0.0919 0.9023 1 Ge Ge2 8 0.1653 0.4230 0.7505 1 Ge Ge3 4 0.0000 0.0855 0.2500 1 W W4 8 0.0594 0.5863 0.9212 1 N N5 8 0.0887 0.2361 0.0007 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm001737015
BrN2SrTe
data_[Sr1Te1Br1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8746] _cell_length_b [4.8746] _cell_length_c [6.9204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTeBrN2] _chemical_formula_sum '[Sr1 Te1 Br1 N2]' _cell_volume [164.4404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm006026225
La4Sm5Tb
data_[La8Tb2Sm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8960] _cell_length_b [5.6468] _cell_length_c [10.6532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0885] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4TbSm5] _chemical_formula_sum '[La8 Tb2 Sm10]' _cell_volume [715.6175] _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 0.0491 0.0000 0.7517 1 La La1 4 0.1765 0.5000 0.2500 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 Sm Sm3 4 0.1956 0.0000 0.4358 1 Sm Sm4 4 0.1967 0.0000 0.0649 1 Sm Sm5 2 0.0000 0.5000 0.5000 1 ]
agm003333828
Ge4Ti2V3
data_[Ti8V12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.2945] _cell_length_b [13.8088] _cell_length_c [7.6611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Ti2V3Ge4] _chemical_formula_sum '[Ti8 V12 Ge16]' _cell_volume [560.1101] _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 8 0.0000 0.1265 0.5857 1 V V1 8 0.2500 0.1959 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 Ge Ge3 8 0.0000 0.1907 0.9496 1 Ge Ge4 8 0.2500 0.0184 0.2500 1 ]
agm003632793
CeNbSb2
data_[Ce2Nb2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7581] _cell_length_b [3.6547] _cell_length_c [14.7150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CeNbSb2] _chemical_formula_sum '[Ce2 Nb2 Sb4]' _cell_volume [202.1052] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.5000 0.0000 0.2167 1 Nb Nb1 2 0.5000 0.0000 0.4537 1 Sb Sb2 2 0.0000 0.0000 0.5936 1 Sb Sb3 2 0.0000 0.0000 0.8683 1 ]
oqmd-2341502
BiHf2V
data_[Hf8V4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9064] _cell_length_b [6.9064] _cell_length_c [6.9064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hf2VBi] _chemical_formula_sum '[Hf8 V4 Bi4]' _cell_volume [329.4234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.2500 0.2500 0.7500 1 ]
oqmd-3909351
CuEuOS
data_[Eu4Cu4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.7093] _cell_length_b [5.7270] _cell_length_c [11.1197] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [EuCuSO] _chemical_formula_sum '[Eu4 Cu4 S4 O4]' _cell_volume [363.4082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 2 0.0049 0.3200 0.0984 1 Eu Eu1 2 0.4934 0.3214 0.8982 1 Cu Cu2 2 0.2429 0.5922 0.4995 1 Cu Cu3 2 0.4994 0.3413 0.3354 1 S S4 2 0.2199 0.5829 0.3108 1 S S5 2 0.2218 0.6017 0.6875 1 O O6 2 0.2519 0.0704 1.0000 1 O O7 2 0.2523 0.5703 0.0011 1 ]
agm001925937
Ge2ReTh
data_[Th4Re4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Re 1.9000 1.3500 0.7125 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7318] _cell_length_b [6.7318] _cell_length_c [6.7318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ThReGe2] _chemical_formula_sum '[Th4 Re4 Ge8]' _cell_volume [305.0711] _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 [ Th Th0 4 0.0000 0.0000 0.5000 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.2500 0.2500 0.2500 1 ]
agm004805248
LiMgPd4Tm2
data_[Li3Tm6Mg3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6977] _cell_length_b [4.6977] _cell_length_c [22.9332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiTm2MgPd4] _chemical_formula_sum '[Li3 Tm6 Mg3 Pd12]' _cell_volume [438.2902] _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 Tm Tm1 6 0.0000 0.0000 0.2482 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 Pd Pd3 6 0.0000 0.0000 0.1242 1 Pd Pd4 6 0.0000 0.0000 0.3744 1 ]
agm005661247
Pb5Sc2Tm4
data_[Tm16Sc8Pb20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3021] _cell_length_b [19.9289] _cell_length_c [6.3720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Tm4Sc2Pb5] _chemical_formula_sum '[Tm16 Sc8 Pb20]' _cell_volume [1181.2619] _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 [ Tm Tm0 8 0.1097 0.1434 0.0000 1 Tm Tm1 8 0.2314 0.4405 0.0000 1 Sc Sc2 8 0.0000 0.3040 0.2500 1 Pb Pb3 8 0.0988 0.4213 0.5000 1 Pb Pb4 8 0.1997 0.2093 0.5000 1 Pb Pb5 4 0.0000 0.0000 0.2500 1 ]
agm2000100709
PtSe3Sr2
data_[Sr4Pt2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [20.1229] _cell_length_b [4.6097] _cell_length_c [9.3087] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Sr2PtSe3] _chemical_formula_sum '[Sr4 Pt2 Se6]' _cell_volume [863.4859] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1069 0.3691 0.7637 1 Pt Pt1 2 0.0000 0.0776 0.0644 1 Se Se2 4 0.1273 0.1160 0.0578 1 Se Se3 2 0.0000 0.1871 0.3273 1 ]
agm004630994
Er6Ho2Y3Zr
data_[Y6Ho4Er12Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0567] _cell_length_b [10.4735] _cell_length_c [11.5820] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9693] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y3Ho2Er6Zr] _chemical_formula_sum '[Y6 Ho4 Er12 Zr2]' _cell_volume [723.6027] _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 0.0000 0.1666 0.5000 1 Y Y1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.0000 0.3332 0.0000 1 Er Er3 8 0.2442 0.1635 0.2433 1 Er Er4 4 0.2460 0.0000 0.7571 1 Zr Zr5 2 0.0000 0.0000 0.0000 1 ]
agm001184543
Re4ScTh
data_[Th4Sc4Re16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6801] _cell_length_b [7.6801] _cell_length_c [7.6801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ThScRe4] _chemical_formula_sum '[Th4 Sc4 Re16]' _cell_volume [452.9963] _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 [ Th Th0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Re Re2 16 0.1255 0.1255 0.3745 1 ]
agm006116846
GaIr4Tm5
data_[Tm5Ga1Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4244] _cell_length_b [3.4244] _cell_length_c [16.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tm5GaIr4] _chemical_formula_sum '[Tm5 Ga1 Ir4]' _cell_volume [199.2917] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.5000 0.5000 0.1102 1 Tm Tm1 2 0.5000 0.5000 0.3042 1 Tm Tm2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Ir Ir4 2 0.0000 0.0000 0.2033 1 Ir Ir5 2 0.0000 0.0000 0.4017 1 ]
agm005575157
Ge2Pd3Pu3
data_[Pu12Ge8Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8777] _cell_length_b [15.1160] _cell_length_c [5.6584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Pu3Ge2Pd3] _chemical_formula_sum '[Pu12 Ge8 Pd12]' _cell_volume [673.8056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 8 0.0328 0.6092 0.6346 1 Pu Pu1 4 0.1671 0.7500 0.1093 1 Ge Ge2 8 0.1185 0.1094 0.8535 1 Pd Pd3 8 0.1725 0.5314 0.0948 1 Pd Pd4 4 0.1888 0.2500 0.1162 1 ]
agm001219983
PbPmPu2
data_[Pm1Pu2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 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 [4.6520] _cell_length_b [4.6520] _cell_length_c [5.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPu2Pb] _chemical_formula_sum '[Pm1 Pu2 Pb1]' _cell_volume [113.3154] _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 [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm004124249
Mn2OsRh
data_[Mn4Os2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7514] _cell_length_b [4.5091] _cell_length_c [8.7342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Mn2OsRh] _chemical_formula_sum '[Mn4 Os2 Rh2]' _cell_volume [108.3618] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.9919 1 Mn Mn1 2 0.0000 0.5000 0.7550 1 Os Os2 2 0.0000 0.0000 0.5146 1 Rh Rh3 2 0.0000 0.5000 0.2386 1 ]
agm004089194
CoHgTa2
data_[Ta4Co2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6241] _cell_length_b [8.1833] _cell_length_c [2.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta2CoHg] _chemical_formula_sum '[Ta4 Co2 Hg2]' _cell_volume [134.2643] _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 [ Ta Ta0 4 0.2500 0.2500 0.0000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.5000 1 ]
agm003327129
Dy3Er2Sc3
data_[Dy6Er4Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.7877] _cell_length_b [4.8939] _cell_length_c [19.4597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy3Er2Sc3] _chemical_formula_sum '[Dy6 Er4 Sc6]' _cell_volume [455.9529] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.3779 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Er Er2 4 0.0000 0.5000 0.2512 1 Sc Sc3 4 0.0000 0.0000 0.1241 1 Sc Sc4 2 0.0000 0.5000 0.0000 1 ]
agm004121800
BeCd2Re
data_[Be2Cd4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9745] _cell_length_b [3.9745] _cell_length_c [8.2674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeCd2Re] _chemical_formula_sum '[Be2 Cd4 Re2]' _cell_volume [130.5948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cd Cd2 2 0.0000 0.5000 0.7500 1 Re Re3 2 0.0000 0.0000 0.5000 1 ]
agm003022367
AgTe2Ti2
data_[Ti4Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5664] _cell_length_b [7.5664] _cell_length_c [3.6216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2AgTe2] _chemical_formula_sum '[Ti4 Ag2 Te4]' _cell_volume [207.3364] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.1367 0.3633 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.1557 0.6557 0.5000 1 ]
agm005812364
Cl6CoNi2
data_[Co2Ni4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.6290] _cell_length_b [3.4913] _cell_length_c [9.1539] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Co(NiCl3)2] _chemical_formula_sum '[Co2 Ni4 Cl12]' _cell_volume [404.1432] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.1679 0.5000 0.3350 1 Cl Cl2 4 0.0382 0.0000 0.2819 1 Cl Cl3 4 0.1330 0.5000 0.0566 1 Cl Cl4 4 0.2027 0.5000 0.6118 1 ]
agm001434742
MnPb2SbSe
data_[Mn1Sb1Pb2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4423] _cell_length_b [5.4423] _cell_length_c [4.3619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSbPb2Se] _chemical_formula_sum '[Mn1 Sb1 Pb2 Se1]' _cell_volume [129.1955] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
oqmd-7253863
AuCd2Rh
data_[Cd8Rh4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [6.5861] _cell_length_b [6.5861] _cell_length_c [6.5861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Cd2RhAu] _chemical_formula_sum '[Cd8 Rh4 Au4]' _cell_volume [285.6813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Rh Rh2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm004919589
RbS8SmTb4
data_[Rb3Tb12Sm3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [8.3020] _cell_length_b [8.3020] _cell_length_c [20.5736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbTb4SmS8] _chemical_formula_sum '[Rb3 Tb12 Sm3 S24]' _cell_volume [1228.0113] _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 [ Rb Rb0 3 0.0000 0.0000 0.3726 1 Tb Tb1 9 0.1724 0.3448 0.8318 1 Tb Tb2 3 0.0000 0.0000 0.6253 1 Sm Sm3 3 0.0000 0.0000 0.0046 1 S S4 9 0.0473 0.5236 0.7580 1 S S5 9 0.1752 0.3503 0.5803 1 S S6 3 0.0000 0.0000 0.2303 1 S S7 3 0.0000 0.0000 0.7570 1 ]
agm004817600
As4NdPu2Y
data_[Nd1Y1Pu2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1924] _cell_length_b [4.1746] _cell_length_c [7.2273] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5683] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NdY(PuAs2)2] _chemical_formula_sum '[Nd1 Y1 Pu2 As4]' _cell_volume [204.4665] _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 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Pu Pu2 1 0.5000 0.0000 0.5000 1 Pu Pu3 1 0.5000 0.5000 0.0000 1 As As4 2 0.2563 0.5000 0.2478 1 As As5 2 0.2595 0.0000 0.7575 1 ]
oqmd-6657113
AgCuHgSe4Si
data_[Cu2Si2Ag2Hg2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.9366] _cell_length_b [5.9366] _cell_length_c [11.2915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [CuSiAgHgSe4] _chemical_formula_sum '[Cu2 Si2 Ag2 Hg2 Se8]' _cell_volume [397.9501] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.7500 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Hg Hg3 2 0.0000 0.5000 0.2500 1 Se Se4 8 0.2034 0.7353 0.8758 1 ]
agm004406185
RhSeSi2
data_[Si2Rh1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.9540] _cell_length_b [4.4371] _cell_length_c [4.7671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Si2RhSe] _chemical_formula_sum '[Si2 Rh1 Se1]' _cell_volume [62.4842] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.0000 0.5000 1 Se Se3 1 0.0000 0.5000 0.5000 1 ]
agm001639418
AgAu2RbSi
data_[Rb1Si1Ag1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9642] _cell_length_b [4.9642] _cell_length_c [5.0703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbSiAgAu2] _chemical_formula_sum '[Rb1 Si1 Ag1 Au2]' _cell_volume [124.9511] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Si Si1 1 0.0000 0.0000 0.0000 1 Ag Ag2 1 0.0000 0.0000 0.5000 1 Au Au3 2 0.0000 0.5000 0.0000 1 ]
agm001281746
Tb3Ti
data_[Tb6Ti2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4758] _cell_length_b [10.9139] _cell_length_c [5.9402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Tb3Ti] _chemical_formula_sum '[Tb6 Ti2]' _cell_volume [225.3395] _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 0.2692 0.6554 1 Tb Tb1 2 0.0000 0.5000 0.0258 1 Ti Ti2 2 0.0000 0.0000 0.9966 1 ]
agm004998886
ClPbS2Sb
data_[Sb2Pb2S4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8185] _cell_length_b [5.3775] _cell_length_c [8.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SbPbS2Cl] _chemical_formula_sum '[Sb2 Pb2 S4 Cl2]' _cell_volume [303.3028] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.3218 0.2500 0.5708 1 Pb Pb1 2 0.2816 0.2500 0.0679 1 S S2 2 0.4250 0.7500 0.5849 1 S S3 2 0.4409 0.7500 0.1542 1 Cl Cl4 2 0.0493 0.7500 0.8035 1 ]
agm002807481
AgCZn2
data_[Zn8Ag4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5518] _cell_length_b [5.5518] _cell_length_c [9.7153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2AgC] _chemical_formula_sum '[Zn8 Ag4 C4]' _cell_volume [299.4526] _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 8 0.1045 0.2500 0.6250 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
agm001658502
La2PbRhSc
data_[La2Sc1Rh1Pb1] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4820] _cell_length_b [5.4820] _cell_length_c [5.1541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2ScRhPb] _chemical_formula_sum '[La2 Sc1 Rh1 Pb1]' _cell_volume [154.8947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
agm004727015
ErNd3Rb4S8
data_[Rb12Nd9Er3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3614] _cell_length_b [8.3614] _cell_length_c [23.1421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Rb4Nd3ErS8] _chemical_formula_sum '[Rb12 Nd9 Er3 S24]' _cell_volume [1401.1813] _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 [ Rb Rb0 9 0.0000 0.5000 0.0000 1 Rb Rb1 3 -0.0000 -0.0000 0.0000 1 Nd Nd2 9 0.0000 0.5000 0.5000 1 Er Er3 3 0.0000 0.0000 0.5000 1 S S4 18 0.0094 0.5047 0.2315 1 S S5 6 0.0000 0.0000 0.2329 1 ]
agm005679987
Ga8Ru3Y3
data_[Y6Ga16Ru6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2082] _cell_length_b [9.7443] _cell_length_c [12.5891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3Ga8Ru3] _chemical_formula_sum '[Y6 Ga16 Ru6]' _cell_volume [516.2312] _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 0.0000 0.0000 0.1668 1 Y Y1 2 0.0000 0.0000 0.5000 1 Ga Ga2 8 0.0000 0.2856 0.3811 1 Ga Ga3 8 0.0000 0.3659 0.1705 1 Ru Ru4 4 0.0000 0.2290 0.0000 1 Ru Ru5 2 0.0000 0.5000 0.5000 1 ]
agm004298261
BrMoW
data_[Mo1W1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4345] _cell_length_b [4.4345] _cell_length_c [2.9453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MoWBr] _chemical_formula_sum '[Mo1 W1 Br1]' _cell_volume [50.1576] _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 [ Mo Mo0 1 0.6667 0.3333 0.0000 1 W W1 1 0.3333 0.6667 0.5000 1 Br Br2 1 0.0000 0.0000 0.5000 1 ]
agm003608411
PmSnTe
data_[Pm4Sn4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2940] _cell_length_b [4.2940] _cell_length_c [19.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PmSnTe] _chemical_formula_sum '[Pm4 Sn4 Te4]' _cell_volume [358.1800] _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 0.0000 0.0000 0.3592 1 Sn Sn1 4 0.0000 0.5000 0.0000 1 Te Te2 4 0.0000 0.0000 0.1888 1 ]
agm004443169
GeTc
data_[Tc16Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.0481] _cell_length_b [7.5304] _cell_length_c [9.6470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [TcGe] _chemical_formula_sum '[Tc16 Ge16]' _cell_volume [512.0187] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 16 0.0691 0.2500 0.7500 1 Ge Ge1 16 0.0000 0.1955 0.0000 1 ]
agm003607452
CaCeSi
data_[Ca4Ce4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1736] _cell_length_b [4.0438] _cell_length_c [7.8538] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaCeSi] _chemical_formula_sum '[Ca4 Ce4 Si4]' _cell_volume [303.0579] _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 0.1558 0.0000 0.5894 1 Ce Ce1 4 0.1389 0.0000 0.0632 1 Si Si2 4 0.0008 0.5000 0.7619 1 ]
agm005842330
CdEr3S
data_[Er12Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.0284] _cell_length_b [3.8286] _cell_length_c [14.6675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Er3CdS] _chemical_formula_sum '[Er12 Cd4 S4]' _cell_volume [507.0055] _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 0.0299 0.2500 0.8891 1 Er Er1 4 0.1654 0.2500 0.4845 1 Er Er2 4 0.2157 0.7500 0.7196 1 Cd Cd3 4 0.0581 0.7500 0.3265 1 S S4 4 0.1606 0.2500 0.0541 1 ]
agm004486894
CuOSSe
data_[Cu2Se2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0996] _cell_length_b [4.0996] _cell_length_c [7.8482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CuSeSO] _chemical_formula_sum '[Cu2 Se2 S2 O2]' _cell_volume [131.9033] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.5000 1 Se Se1 2 0.0000 0.5000 0.0759 1 S S2 2 0.0000 0.5000 0.6408 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm004285021
Fe2PtZn
data_[Zn3Fe6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.7644] _cell_length_b [2.7644] _cell_length_c [24.7316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnFe2Pt] _chemical_formula_sum '[Zn3 Fe6 Pt3]' _cell_volume [163.6758] _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 [ Zn Zn0 3 0.0000 0.0000 0.7462 1 Fe Fe1 3 0.0000 0.0000 0.2563 1 Fe Fe2 3 0.0000 0.0000 0.9952 1 Pt Pt3 3 0.0000 0.0000 0.5023 1 ]
agm003502440
B2GaV6
data_[V24Ga4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.9142] _cell_length_b [7.5244] _cell_length_c [8.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [V6GaB2] _chemical_formula_sum '[V24 Ga4 B8]' _cell_volume [422.5470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.0000 0.2277 0.2471 1 V V1 8 0.2029 0.5000 0.1850 1 V V2 8 0.2092 0.2976 0.5000 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 Ga Ga4 2 0.0000 0.0000 0.5000 1 B B5 4 0.0000 0.3776 0.0000 1 B B6 4 0.0000 0.5000 0.3923 1 ]
agm004097688
CoCr2Se
data_[Cr2Co1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8494] _cell_length_b [2.8494] _cell_length_c [6.1065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr2CoSe] _chemical_formula_sum '[Cr2 Co1 Se1]' _cell_volume [49.5802] _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 [ Cr Cr0 2 0.0000 0.0000 0.2489 1 Co Co1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.5000 0.5000 0.0000 1 ]
agm003006088
Ni2OSi2
data_[Si4Ni4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [P4/mbm] _cell_length_a [5.4864] _cell_length_b [5.4864] _cell_length_c [3.6401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Si2Ni2O] _chemical_formula_sum '[Si4 Ni4 O2]' _cell_volume [109.5684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.1645 0.3355 0.0000 1 Ni Ni1 4 0.1486 0.6486 0.5000 1 O O2 2 0.0000 0.0000 0.0000 1 ]
agm003974144
HgK2Mg
data_[K4Mg2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5154] _cell_length_b [5.5154] _cell_length_c [10.3551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2MgHg] _chemical_formula_sum '[K4 Mg2 Hg2]' _cell_volume [315.0013] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.0000 0.0000 0.5000 1 ]
mp-1206063
F6Hf3Zn
data_[Hf3Zn1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5498] _cell_length_b [5.5554] _cell_length_c [11.7621] _cell_angle_alpha [92.5741] _cell_angle_beta [95.1555] _cell_angle_gamma [113.9338] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Hf3ZnF6] _chemical_formula_sum '[Hf3 Zn1 F6]' _cell_volume [328.7982] _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 [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.0000 0.5000 0.0000 1 Hf Hf2 1 0.5000 0.0000 0.0000 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 F F4 2 0.2034 0.2261 0.6336 1 F F5 2 0.2898 0.6550 0.8879 1 F F6 2 0.3474 0.7095 0.1149 1 ]