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agm005691200
Cd2PdSr
data_[Sr8Cd16Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [16.5688] _cell_length_b [8.1525] _cell_length_c [5.8588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrCd2Pd] _chemical_formula_sum '[Sr8 Cd16 Pd8]' _cell_volume [791.3895] _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 [ Sr Sr0 4 0.1054 0.2500 0.7552 1 Sr Sr1 4 0.1385 0.7500 0.5429 1 Cd Cd2 8 0.0386 0.0577 0.2477 1 Cd Cd3 8 0.2119 0.5541 0.0527 1 Pd Pd4 4 0.0696 0.7500 0.0278 1 Pd Pd5 4 0.1859 0.2500 0.2753 1 ]
agm001038174
AgTaZr
data_[Zr2Ta2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7077] _cell_length_b [4.7077] _cell_length_c [6.0791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ZrTaAg] _chemical_formula_sum '[Zr2 Ta2 Ag2]' _cell_volume [116.6745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.2566 1 Ta Ta1 2 0.3333 0.6667 0.4310 1 Ag Ag2 2 0.3333 0.6667 0.9262 1 ]
agm004991051
PuSeTe2Th
data_[Pu2Th2Te4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3672] _cell_length_b [4.3672] _cell_length_c [15.3911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PuThTe2Se] _chemical_formula_sum '[Pu2 Th2 Te4 Se2]' _cell_volume [293.5407] _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 [ Pu Pu0 2 0.0000 0.5000 0.3700 1 Th Th1 2 0.0000 0.5000 0.9128 1 Te Te2 2 0.0000 0.5000 0.1275 1 Te Te3 2 0.0000 0.5000 0.7060 1 Se Se4 2 0.0000 0.0000 0.5000 1 ]
agm002716784
CrO2Sb
data_[Cr4Sb4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7521] _cell_length_b [5.7521] _cell_length_c [5.7521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CrSbO2] _chemical_formula_sum '[Cr4 Sb4 O8]' _cell_volume [190.3153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
agm004988294
AgLa2OPr
data_[La2Pr1Ag1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0345] _cell_length_b [5.0345] _cell_length_c [5.0203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2PrAgO] _chemical_formula_sum '[La2 Pr1 Ag1 O1]' _cell_volume [127.2441] _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 Pr Pr1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm006047252
Au4BiTl4
data_[Tl8Bi2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [7.6544] _cell_length_b [7.6544] _cell_length_c [8.3790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Tl4BiAu4] _chemical_formula_sum '[Tl8 Bi2 Au8]' _cell_volume [490.9183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 8 0.0747 0.2773 0.6046 1 Bi Bi1 2 0.0000 0.0000 0.0000 1 Au Au2 8 0.0655 0.2370 0.2580 1 ]
agm003026003
HgRh2V2
data_[V4Hg2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4373] _cell_length_b [7.4373] _cell_length_c [2.7879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V2HgRh2] _chemical_formula_sum '[V4 Hg2 Rh4]' _cell_volume [154.2109] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.1622 0.6622 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.1305 0.3695 0.0000 1 ]
agm002858156
FN2Tc
data_[Tc4N8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.2748] _cell_length_b [5.2748] _cell_length_c [8.5586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TcN2F] _chemical_formula_sum '[Tc4 N8 F4]' _cell_volume [238.1305] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.0000 0.0000 1 N N1 8 0.1235 0.2500 0.1250 1 F F2 4 0.0000 0.0000 0.5000 1 ]
agm004059229
BeTcW
data_[Be2Tc2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0996] _cell_length_b [3.0996] _cell_length_c [8.2854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [BeTcW] _chemical_formula_sum '[Be2 Tc2 W2]' _cell_volume [79.6036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0052 1 Tc Tc1 2 0.0000 0.0000 0.6584 1 W W2 2 0.0000 0.0000 0.3364 1 ]
agm005483918
IrSe5
data_[Ir1Se5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.4689] _cell_length_b [6.4689] _cell_length_c [3.5412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [IrSe5] _chemical_formula_sum '[Ir1 Se5]' _cell_volume [128.3371] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 1 0.0000 0.0000 0.5000 1 Se Se1 3 0.0000 0.7167 0.0000 1 Se Se2 2 0.3333 0.6667 0.5000 1 ]
agm004108294
MgPtW2
data_[Mg3Pt3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8339] _cell_length_b [2.8339] _cell_length_c [28.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MgPtW2] _chemical_formula_sum '[Mg3 Pt3 W6]' _cell_volume [197.2302] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.0000 0.5041 1 Pt Pt1 3 0.0000 0.0000 0.2503 1 W W2 3 0.0000 0.0000 0.7486 1 W W3 3 0.0000 0.0000 0.9970 1 ]
agm001758752
ClP2SbW
data_[Sb1P2W1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8197] _cell_length_b [4.8197] _cell_length_c [4.6644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbP2WCl] _chemical_formula_sum '[Sb1 P2 W1 Cl1]' _cell_volume [108.3506] _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 [ Sb Sb0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 W W2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.0000 0.0000 0.5000 1 ]
agm005916256
GePm4Zn3
data_[Pm12Zn9Ge3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1620] _cell_length_b [5.1620] _cell_length_c [25.4615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm4Zn3Ge] _chemical_formula_sum '[Pm12 Zn9 Ge3]' _cell_volume [587.5547] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.1231 1 Pm Pm1 6 0.0000 0.0000 0.3735 1 Zn Zn2 6 0.0000 0.0000 0.7562 1 Zn Zn3 3 -0.0000 -0.0000 0.5000 1 Ge Ge4 3 0.0000 0.0000 0.0000 1 ]
agm003531837
Au2PbPm8
data_[Pm16Pb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6739] _cell_length_b [5.0933] _cell_length_c [8.1829] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5314] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm8PbAu2] _chemical_formula_sum '[Pm16 Pb2 Au4]' _cell_volume [664.6795] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0469 0.0000 0.7543 1 Pm Pm1 4 0.0938 0.5000 0.4640 1 Pm Pm2 4 0.1804 0.0000 0.2755 1 Pm Pm3 4 0.1817 0.5000 0.9690 1 Pb Pb4 2 0.0000 0.5000 0.0000 1 Au Au5 4 0.1930 0.0000 0.6521 1 ]
agm005245276
MoNpO3
data_[Np1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1082] _cell_length_b [4.1082] _cell_length_c [4.1082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NpMoO3] _chemical_formula_sum '[Np1 Mo1 O3]' _cell_volume [69.3360] _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 [ Np Np0 1 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
agm002838621
HRbRu2
data_[Rb8H8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.2622] _cell_length_b [8.2622] _cell_length_c [8.2622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [RbHRu2] _chemical_formula_sum '[Rb8 H8 Ru16]' _cell_volume [564.0014] _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 [ Rb Rb0 8 0.0000 0.0000 0.5000 1 Ru Ru1 16 0.1250 0.1250 0.1250 1 H H2 8 0.0000 0.0000 0.0000 1 ]
agm001647167
AsCaMgSr2
data_[Sr2Ca1Mg1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0319] _cell_length_b [6.0319] _cell_length_c [5.6556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2CaMgAs] _chemical_formula_sum '[Sr2 Ca1 Mg1 As1]' _cell_volume [205.7738] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.0000 0.0000 0.5000 1 Mg Mg2 1 0.5000 0.5000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
agm004175730
ClP2Tl
data_[Tl2P4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.3681] _cell_length_b [8.6935] _cell_length_c [10.1055] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TlP2Cl] _chemical_formula_sum '[Tl2 P4 Cl2]' _cell_volume [295.8954] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.5253 1 P P1 2 0.0000 0.0000 0.0527 1 P P2 2 0.0000 0.5000 0.1868 1 Cl Cl3 2 0.0000 0.5000 0.7351 1 ]
agm003879883
CdMoTc
data_[Cd4Tc4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.1088] _cell_length_b [4.6111] _cell_length_c [14.2609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CdTcMo] _chemical_formula_sum '[Cd4 Tc4 Mo4]' _cell_volume [204.4332] _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 0.0010 1 Tc Tc1 4 0.0000 0.0000 0.6776 1 Mo Mo2 4 0.0000 0.0000 0.3214 1 ]
agm005061960
CdMgO4P
data_[Mg4Cd4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.2990] _cell_length_b [6.1277] _cell_length_c [12.3909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [MgCdPO4] _chemical_formula_sum '[Mg4 Cd4 P4 O16]' _cell_volume [402.3367] _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 [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 P P2 4 0.0000 0.2500 0.0935 1 O O3 8 0.0000 0.0381 0.1598 1 O O4 8 0.2492 0.2500 0.0214 1 ]
agm003844828
ScTlZn2
data_[Sc2Tl2Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9921] _cell_length_b [10.2547] _cell_length_c [3.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScTlZn2] _chemical_formula_sum '[Sc2 Tl2 Zn4]' _cell_volume [167.6683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Tl Tl1 2 0.0000 0.5000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.0000 1 ]
agm003406373
Dy2GaTb2
data_[Tb4Dy4Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2092] _cell_length_b [4.2092] _cell_length_c [17.5180] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Dy2Ga] _chemical_formula_sum '[Tb4 Dy4 Ga2]' _cell_volume [310.3759] _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 0.5000 0.2500 1 Dy Dy1 4 0.0000 0.0000 0.4136 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 ]
agm2000106270
FeMnTe3
data_[Mn2Fe2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.1547] _cell_length_b [3.2192] _cell_length_c [13.8257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MnFeTe3] _chemical_formula_sum '[Mn2 Fe2 Te6]' _cell_volume [852.5284] _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 0.5000 0.0000 0.1610 1 Fe Fe1 2 0.5000 0.0000 0.5093 1 Te Te2 4 0.3915 0.0000 0.6216 1 Te Te3 2 0.5000 0.0000 0.8630 1 ]
oqmd-9140983
As2EuFeSr
data_[Sr4Eu4Fe4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2941] _cell_length_b [16.1239] _cell_length_c [7.4673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [SrEuFeAs2] _chemical_formula_sum '[Sr4 Eu4 Fe4 As8]' _cell_volume [517.0220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.2097 0.5989 1 Eu Eu1 4 0.0000 0.0317 0.2803 1 Fe Fe2 4 0.0000 0.4140 0.4180 1 As As3 4 0.0000 0.1574 0.9916 1 As As4 4 0.0000 0.4416 0.0768 1 ]
agm002384012
Fe2PbV2
data_[V4Fe4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.8693] _cell_length_b [13.5595] _cell_length_c [2.9209] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [V2Fe2Pb] _chemical_formula_sum '[V4 Fe4 Pb2]' _cell_volume [153.2458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.3378 0.5000 1 Fe Fe1 4 0.0000 0.1933 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm002000460
BRe2W
data_[Re6B3W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8735] _cell_length_b [2.8735] _cell_length_c [23.6798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Re2BW] _chemical_formula_sum '[Re6 B3 W3]' _cell_volume [169.3289] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 6 0.0000 0.0000 0.1073 1 B B1 3 -0.0000 -0.0000 0.5000 1 W W2 3 0.0000 0.0000 0.0000 1 ]
agm005031619
HfN3PaTi
data_[Hf2Pa2Ti2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.8519] _cell_length_b [3.1407] _cell_length_c [8.0233] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5039] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [HfPaTiN3] _chemical_formula_sum '[Hf2 Pa2 Ti2 N6]' _cell_volume [172.3355] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3692 0.2500 0.8617 1 Pa Pa1 2 0.1378 0.7500 0.1749 1 Ti Ti2 2 0.1514 0.7500 0.5746 1 N N3 2 0.1419 0.7500 0.8568 1 N N4 2 0.1503 0.2500 0.4114 1 N N5 2 0.3971 0.2500 0.1287 1 ]
agm003658581
Bi5Pa4Sb
data_[Pa8Bi10Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.7836] _cell_length_b [5.6778] _cell_length_c [6.6834] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2902] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pa4Bi5Sb] _chemical_formula_sum '[Pa8 Bi10 Sb2]' _cell_volume [636.7271] _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 [ Pa Pa0 4 0.0047 0.0000 0.2461 1 Pa Pa1 4 0.1644 0.5000 0.2438 1 Bi Bi2 4 0.1695 0.0000 0.5004 1 Bi Bi3 4 0.1702 0.0000 0.9988 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 Sb Sb5 2 0.0000 0.5000 0.0000 1 ]
agm001381050
AcLiRhTm
data_[Li4Ac4Tm4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2716] _cell_length_b [7.2716] _cell_length_c [7.2716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcTmRh] _chemical_formula_sum '[Li4 Ac4 Tm4 Rh4]' _cell_volume [384.4985] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Tm Tm2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
agm003885822
Au2WY
data_[Y4W4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8330] _cell_length_b [6.8330] _cell_length_c [6.8330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YWAu2] _chemical_formula_sum '[Y4 W4 Au8]' _cell_volume [319.0258] _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 0.2500 0.2500 0.2500 1 W W1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm004677656
B2Rh9Sm3Sn
data_[Sm3Sn1B2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0168] _cell_length_b [6.0168] _cell_length_c [8.3379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sm3SnB2Rh9] _chemical_formula_sum '[Sm3 Sn1 B2 Rh9]' _cell_volume [261.4043] _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 [ Sm Sm0 2 0.3333 0.6667 0.6644 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 B B3 2 0.3333 0.6667 0.1391 1 Rh Rh4 6 0.1734 0.3469 0.2833 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
agm001554434
BeNi2OV
data_[Be1V1Ni2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7232] _cell_length_b [3.7232] _cell_length_c [3.9022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeVNi2O] _chemical_formula_sum '[Be1 V1 Ni2 O1]' _cell_volume [54.0925] _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 [ Be Be0 1 0.5000 0.5000 0.5000 1 V V1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
oqmd-5876980
B4NaTm
data_[Na1Tm1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1775] _cell_length_b [3.1775] _cell_length_c [7.9770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [NaTmB4] _chemical_formula_sum '[Na1 Tm1 B4]' _cell_volume [69.7505] _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 0.0000 1 Tm Tm1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2659 1 ]
agm002225338
NaRbS2Zn
data_[Rb2Na2Zn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2544] _cell_length_b [4.2544] _cell_length_c [13.8555] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [RbNaZnS2] _chemical_formula_sum '[Rb2 Na2 Zn2 S4]' _cell_volume [250.7864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Na Na1 2 0.0000 0.5000 0.2500 1 Zn Zn2 2 0.0000 0.5000 0.7500 1 S S3 4 0.0000 0.0000 0.3518 1 ]
agm004280149
AlLiSr
data_[Sr4Li4Al4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1028] _cell_length_b [7.1028] _cell_length_c [7.1028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrLiAl] _chemical_formula_sum '[Sr4 Li4 Al4]' _cell_volume [358.3284] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.7500 1 Al Al2 4 0.0000 0.0000 0.5000 1 ]
agm002808016
CIr2Ru
data_[Ir8Ru4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.1806] _cell_length_b [5.1806] _cell_length_c [9.5735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ir2RuC] _chemical_formula_sum '[Ir8 Ru4 C4]' _cell_volume [256.9407] _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 [ Ir Ir0 8 0.1767 0.2500 0.6250 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 C C2 4 0.0000 0.0000 0.5000 1 ]
agm005946386
Ga3Pd4Sc
data_[Sc3Ga9Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4748] _cell_length_b [4.4748] _cell_length_c [21.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScGa3Pd4] _chemical_formula_sum '[Sc3 Ga9 Pd12]' _cell_volume [376.5582] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 3 0.0000 0.0000 0.0000 1 Ga Ga1 6 0.0000 0.0000 0.7441 1 Ga Ga2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1296 1 Pd Pd4 6 0.0000 0.0000 0.3836 1 ]
agm003859708
Be2CaSi
data_[Ca3Be6Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7187] _cell_length_b [3.7187] _cell_length_c [16.1338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaBe2Si] _chemical_formula_sum '[Ca3 Be6 Si3]' _cell_volume [193.2222] _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 [ Ca Ca0 3 0.0000 0.0000 0.4949 1 Be Be1 3 0.0000 0.0000 0.0177 1 Be Be2 3 0.0000 0.0000 0.6907 1 Si Si3 3 0.0000 0.0000 0.2963 1 ]
agm002244070
HoSn2Sr
data_[Sr4Ho4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7965] _cell_length_b [7.7965] _cell_length_c [7.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrHoSn2] _chemical_formula_sum '[Sr4 Ho4 Sn8]' _cell_volume [473.9082] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
agm001667240
CFe2ReZn
data_[Zn1Fe2Re1C1] 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 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8586] _cell_length_b [3.8586] _cell_length_c [4.0440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnFe2ReC] _chemical_formula_sum '[Zn1 Fe2 Re1 C1]' _cell_volume [60.2105] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Re Re2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm005508980
Os2Tc
data_[Tc4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [2.7046] _cell_length_b [4.1625] _cell_length_c [17.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [TcOs2] _chemical_formula_sum '[Tc4 Os8]' _cell_volume [191.9454] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.2500 0.6092 1 Os Os1 4 0.0000 0.2500 0.0379 1 Os Os2 4 0.0000 0.2500 0.1868 1 ]
agm004984310
Br6PbRb2Sc
data_[Rb2Sc1Pb1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.4493] _cell_length_b [7.7206] _cell_length_c [7.8742] _cell_angle_alpha [116.3737] _cell_angle_beta [105.9007] _cell_angle_gamma [92.3873] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb2ScPbBr6] _chemical_formula_sum '[Rb2 Sc1 Pb1 Br6]' _cell_volume [383.1332] _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 0.2210 0.7137 0.4373 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.0000 1 Br Br3 2 0.1677 0.6845 0.8658 1 Br Br4 2 0.1718 0.1512 0.8220 1 Br Br5 2 0.2844 0.1857 0.3413 1 ]
agm001323094
CdGdPdSn
data_[Gd4Cd4Sn4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0656] _cell_length_b [7.0656] _cell_length_c [7.0656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdCdSnPd] _chemical_formula_sum '[Gd4 Cd4 Sn4 Pd4]' _cell_volume [352.7398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
oqmd-6430200
AuBr6Cs2Cu
data_[Cs8Cu4Au4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7269] _cell_length_b [10.7269] _cell_length_c [10.7269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2CuAuBr6] _chemical_formula_sum '[Cs8 Cu4 Au4 Br24]' _cell_volume [1234.3156] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2556 1 ]
agm001495916
Ga2HgMgOs
data_[Mg1Ga2Hg1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9293] _cell_length_b [4.9293] _cell_length_c [5.0402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgGa2HgOs] _chemical_formula_sum '[Mg1 Ga2 Hg1 Os1]' _cell_volume [122.4676] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Os Os3 1 0.5000 0.5000 0.5000 1 ]
agm004226387
Br2SiTa
data_[Ta2Si2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.0697] _cell_length_b [5.8249] _cell_length_c [12.0452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaSiBr2] _chemical_formula_sum '[Ta2 Si2 Br4]' _cell_volume [215.3816] _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 2 0.0000 0.5000 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Br Br2 4 0.0000 0.0000 0.1773 1 ]
agm005113552
PbS2Te
data_[Te3Pb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4012] _cell_length_b [4.4012] _cell_length_c [21.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TePbS2] _chemical_formula_sum '[Te3 Pb3 S6]' _cell_volume [367.5322] _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 [ Te Te0 3 0.0000 0.0000 0.6485 1 Pb Pb1 3 0.0000 0.0000 0.4793 1 S S2 3 0.0000 0.0000 0.0893 1 S S3 3 0.0000 0.0000 0.2830 1 ]
agm005578503
Cd3Pt2Tm3
data_[Tm3Cd3Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6000] _cell_length_b [7.6000] _cell_length_c [3.6179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Cd3Pt2] _chemical_formula_sum '[Tm3 Cd3 Pt2]' _cell_volume [180.9749] _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 3 0.0000 0.5754 0.5000 1 Cd Cd1 3 0.0000 0.2253 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.0000 1 ]
agm004499342
Ba2Cd3Hg12Pr
data_[Ba6Pr3Cd9Hg36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.2338] _cell_length_b [7.2338] _cell_length_c [37.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2Pr(CdHg4)3] _chemical_formula_sum '[Ba6 Pr3 Cd9 Hg36]' _cell_volume [1691.3704] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.3643 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Cd Cd2 9 0.0000 0.5000 0.5000 1 Hg Hg3 18 0.0256 0.5128 0.3908 1 Hg Hg4 18 0.0460 0.5230 0.1151 1 ]
agm005258780
LaMg14Mo
data_[La1Mg14Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [6.4727] _cell_length_b [6.4727] _cell_length_c [10.2316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LaMg14Mo] _chemical_formula_sum '[La1 Mg14 Mo1]' _cell_volume [371.2290] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.1634 0.3267 0.2702 1 Mg Mg2 3 0.0170 0.5085 0.0000 1 Mg Mg3 3 0.5040 0.0080 0.5000 1 Mg Mg4 2 0.6667 0.3333 0.2351 1 Mo Mo5 1 0.0000 0.0000 0.5000 1 ]
agm004076787
BeCdPb2
data_[Be2Cd2Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.4441] _cell_length_b [4.4441] _cell_length_c [10.0407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeCdPb2] _chemical_formula_sum '[Be2 Cd2 Pb4]' _cell_volume [198.3037] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Cd Cd1 2 0.0000 0.5000 0.2500 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 Pb Pb3 2 0.0000 0.5000 0.7500 1 ]
oqmd-2887739
CaCuMnRu
data_[Ca4Mn4Cu4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4221] _cell_length_b [6.4221] _cell_length_c [6.4221] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaMnCuRu] _chemical_formula_sum '[Ca4 Mn4 Cu4 Ru4]' _cell_volume [264.8638] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
agm004622132
Ce3N6Pm2Th
data_[Ce6Pm4Th2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6846] _cell_length_b [3.5997] _cell_length_c [7.2007] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3827] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3Pm2ThN6] _chemical_formula_sum '[Ce6 Pm4 Th2 N12]' _cell_volume [395.5086] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1685 0.0000 0.8315 1 Ce Ce1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.1676 0.0000 0.3359 1 Th Th3 2 0.0000 0.5000 0.0000 1 N N4 4 0.0025 0.0000 0.7511 1 N N5 4 0.1642 0.5000 0.5909 1 N N6 4 0.1667 0.5000 0.0756 1 ]
agm002827561
F2GeTa
data_[Ta4Ge4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6389] _cell_length_b [7.6389] _cell_length_c [5.0926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TaGeF2] _chemical_formula_sum '[Ta4 Ge4 F8]' _cell_volume [297.1670] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 F F2 8 0.0823 0.2500 0.1250 1 ]
agm004998130
Ho2PmSmTh
data_[Pm2Sm2Ho4Th2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.6158] _cell_length_b [6.4807] _cell_length_c [6.3326] _cell_angle_alpha [90.0000] _cell_angle_beta [100.9273] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [PmSmHo2Th] _chemical_formula_sum '[Pm2 Sm2 Ho4 Th2]' _cell_volume [347.1812] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.5000 0.1689 0.2500 1 Ho Ho2 4 0.3138 0.3233 0.6913 1 Th Th3 2 0.0000 0.4497 0.2500 1 ]
agm002982238
H2Mn2Sr
data_[Sr2Mn4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8930] _cell_length_b [6.8930] _cell_length_c [2.9106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(MnH)2] _chemical_formula_sum '[Sr2 Mn4 H4]' _cell_volume [138.2911] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.1000 0.6000 0.5000 1 H H2 4 0.1012 0.3988 0.0000 1 ]
agm004675893
As2PtRh9Tm3
data_[Tm3As2Pt1Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2593] _cell_length_b [6.2593] _cell_length_c [9.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tm3As2PtRh9] _chemical_formula_sum '[Tm3 As2 Pt1 Rh9]' _cell_volume [307.1293] _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 0.3333 0.6667 0.7400 1 Tm Tm1 1 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.1756 1 Rh Rh3 6 0.1397 0.8603 0.2677 1 Rh Rh4 3 0.0000 0.5000 0.0000 1 Pt Pt5 1 0.0000 0.0000 0.5000 1 ]
agm002839736
Be2HHf
data_[Hf8Be16H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9401] _cell_length_b [6.9401] _cell_length_c [6.9401] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfBe2H] _chemical_formula_sum '[Hf8 Be16 H8]' _cell_volume [334.2649] _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 8 0.0000 0.0000 0.5000 1 Be Be1 16 0.1250 0.1250 0.1250 1 H H2 8 0.0000 0.0000 0.0000 1 ]
agm001681263
AsBr2HgMn
data_[Mn1Hg1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1879] _cell_length_b [5.1879] _cell_length_c [4.9540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnHgAsBr2] _chemical_formula_sum '[Mn1 Hg1 As1 Br2]' _cell_volume [133.3325] _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 Hg Hg1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm002823189
CuHg2Pb
data_[Cu4Hg8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.2244] _cell_length_b [8.2244] _cell_length_c [5.8085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CuHg2Pb] _chemical_formula_sum '[Cu4 Hg8 Pb4]' _cell_volume [392.8916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.5000 1 Hg Hg1 8 0.1932 0.7500 0.6250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm004751886
Pt2Si2ThZn
data_[Th1Zn1Si2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2294] _cell_length_b [4.2294] _cell_length_c [6.9146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ThZn(SiPt)2] _chemical_formula_sum '[Th1 Zn1 Si2 Pt2]' _cell_volume [107.1164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Si Si2 2 0.3333 0.6667 0.7180 1 Pt Pt3 2 0.3333 0.6667 0.3202 1 ]
agm003012124
Ga2Hg2S
data_[Ga4Hg4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.6952] _cell_length_b [6.6952] _cell_length_c [5.3263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ga2Hg2S] _chemical_formula_sum '[Ga4 Hg4 S2]' _cell_volume [238.7573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.1438 0.3562 0.0000 1 Hg Hg1 4 0.1866 0.6866 0.5000 1 S S2 2 0.0000 0.0000 0.0000 1 ]
agm004905077
CsMnO8Pa2
data_[Cs1Pa2Mn1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2328] _cell_length_b [5.4385] _cell_length_c [7.0972] _cell_angle_alpha [83.9574] _cell_angle_beta [68.9510] _cell_angle_gamma [76.6479] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsPa2MnO8] _chemical_formula_sum '[Cs1 Pa2 Mn1 O8]' _cell_volume [183.3475] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Pa Pa1 2 0.3593 0.4335 0.8094 1 Mn Mn2 1 0.0000 0.0000 0.0000 1 O O3 2 0.0504 0.2871 0.1120 1 O O4 2 0.2915 0.0831 0.7679 1 O O5 2 0.3069 0.7283 0.0589 1 O O6 2 0.3241 0.4739 0.4711 1 ]
agm001841628
BiPTh
data_[Th2Bi2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9775] _cell_length_b [3.9775] _cell_length_c [11.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ThBiP] _chemical_formula_sum '[Th2 Bi2 P2]' _cell_volume [176.3293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.7092 1 Bi Bi1 2 0.0000 0.0000 0.0193 1 P P2 2 0.0000 0.0000 0.2715 1 ]
agm005908933
HoNd2Th2
data_[Nd6Ho3Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6119] _cell_length_b [3.6119] _cell_length_c [44.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2HoTh2] _chemical_formula_sum '[Nd6 Ho3 Th6]' _cell_volume [497.3593] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.2032 1 Ho Ho1 3 0.0000 0.0000 0.0000 1 Th Th2 6 0.0000 0.0000 0.3984 1 ]
agm005868795
Au2HoPd2
data_[Ho2Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8665] _cell_length_b [4.9942] _cell_length_c [5.1238] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9221] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho(PdAu)2] _chemical_formula_sum '[Ho2 Pd4 Au4]' _cell_volume [186.7453] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.5000 1 Pd Pd1 4 0.2064 0.0000 0.1129 1 Au Au2 4 0.0961 0.5000 0.2848 1 ]
agm004142382
Mn2PbSb
data_[Mn2Sb1Pb1] 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 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8894] _cell_length_b [4.1958] _cell_length_c [5.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mn2SbPb] _chemical_formula_sum '[Mn2 Sb1 Pb1]' _cell_volume [83.3563] _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 Mn Mn1 1 0.0000 0.5000 0.5000 1 Sb Sb2 1 0.5000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.0000 1 ]
agm002496620
CHTa3
data_[Ta3H1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2347] _cell_length_b [4.2347] _cell_length_c [4.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ta3HC] _chemical_formula_sum '[Ta3 H1 C1]' _cell_volume [75.9407] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 3 0.0000 0.0000 0.5000 1 H H1 1 0.5000 0.5000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
agm003299686
CdSm7
data_[Sm28Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.0593] _cell_length_b [10.0593] _cell_length_c [10.0593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sm7Cd] _chemical_formula_sum '[Sm28 Cd4]' _cell_volume [1017.8987] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 24 0.0000 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm002730761
CdMn2S
data_[Mn8Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9949] _cell_length_b [5.9949] _cell_length_c [5.9949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mn2CdS] _chemical_formula_sum '[Mn8 Cd4 S4]' _cell_volume [215.4539] _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 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm001448360
C2MoORb
data_[Rb1Mo1C2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9770] _cell_length_b [4.9770] _cell_length_c [3.8696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMoC2O] _chemical_formula_sum '[Rb1 Mo1 C2 O1]' _cell_volume [95.8509] _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 Mo Mo1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm005962857
Cd5HoMg2
data_[Ho2Mg4Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5324] _cell_length_b [4.5324] _cell_length_c [17.7925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [HoMg2Cd5] _chemical_formula_sum '[Ho2 Mg4 Cd10]' _cell_volume [365.5027] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.0000 0.0000 0.2459 1 Cd Cd2 8 0.0000 0.5000 0.1305 1 Cd Cd3 2 0.0000 0.0000 0.5000 1 ]
agm005427489
AuC5
data_[Au1C5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.5198] _cell_length_b [3.5198] _cell_length_c [8.1194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [AuC5] _chemical_formula_sum '[Au1 C5]' _cell_volume [87.1127] _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 [ Au Au0 1 0.0000 0.0000 0.5000 1 C C1 3 0.0000 0.5000 0.0000 1 C C2 2 0.3333 0.6667 0.5000 1 ]
oqmd-10009631
Cu2Dy3Te2Tm4
data_[Dy6Tm8Cu4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9227] _cell_length_b [15.4205] _cell_length_c [9.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy3Tm4(CuTe)2] _chemical_formula_sum '[Dy6 Tm8 Cu4 Te4]' _cell_volume [577.1744] _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 0.3704 0.1048 1 Dy Dy1 2 0.0000 0.5000 0.5214 1 Tm Tm2 4 0.0000 0.1446 0.2574 1 Tm Tm3 4 0.0000 0.1854 0.9013 1 Cu Cu4 4 0.0000 0.2649 0.5953 1 Te Te5 2 0.0000 0.0000 0.7590 1 Te Te6 2 0.0000 0.5000 0.8560 1 ]
agm006057180
NiTe6Th3
data_[Th12Ni4Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [12.3442] _cell_length_b [14.7737] _cell_length_c [7.1727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Th3NiTe6] _chemical_formula_sum '[Th12 Ni4 Te24]' _cell_volume [1308.0941] _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 8 0.1687 0.1018 0.4762 1 Th Th1 4 0.0000 0.3831 0.3613 1 Ni Ni2 4 0.0000 0.2132 0.0862 1 Te Te3 8 0.1620 0.4658 0.6708 1 Te Te4 8 0.1828 0.2641 0.1971 1 Te Te5 4 0.0000 0.0425 0.1547 1 Te Te6 4 0.0000 0.2259 0.6949 1 ]
agm002904227
HgRbZn2
data_[Rb4Zn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3603] _cell_length_b [5.3603] _cell_length_c [19.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbZn2Hg] _chemical_formula_sum '[Rb4 Zn8 Hg4]' _cell_volume [555.4566] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Zn Zn1 8 0.0000 0.2500 0.1250 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm002341646
CuKPm2
data_[K4Pm8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6415] _cell_length_b [7.6415] _cell_length_c [7.6415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KPm2Cu] _chemical_formula_sum '[K4 Pm8 Cu4]' _cell_volume [446.2143] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Pm Pm1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
agm002457962
Cd3CrW
data_[Cr1Cd3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2630] _cell_length_b [5.2630] _cell_length_c [5.2630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrCd3W] _chemical_formula_sum '[Cr1 Cd3 W1]' _cell_volume [145.7797] _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 1 0.5000 0.5000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 W W2 1 0.0000 0.0000 0.0000 1 ]
agm003564056
Au3MgPd5
data_[Mg4Pd20Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.4567] _cell_length_b [7.4567] _cell_length_c [11.5974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [MgPd5Au3] _chemical_formula_sum '[Mg4 Pd20 Au12]' _cell_volume [644.8524] _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 [ Mg Mg0 4 0.0000 0.5000 0.2500 1 Pd Pd1 16 0.1971 0.3029 0.6430 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Au Au3 8 0.1192 0.3808 0.0000 1 Au Au4 4 0.0000 0.0000 0.2500 1 ]
agm004689879
NaNd3Se8Sm3
data_[Na3Nd9Sm9Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3653] _cell_length_b [8.3653] _cell_length_c [20.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NaNd3Sm3Se8] _chemical_formula_sum '[Na3 Nd9 Sm9 Se24]' _cell_volume [1244.0930] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 -0.0000 -0.0000 0.0000 1 Nd Nd1 9 0.0000 0.5000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.0000 1 Se Se3 18 0.0047 0.5023 0.2503 1 Se Se4 6 0.0000 0.0000 0.2514 1 ]
agm002543067
GeNa3S
data_[Na3Ge1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2538] _cell_length_b [5.2538] _cell_length_c [5.2538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Na3GeS] _chemical_formula_sum '[Na3 Ge1 S1]' _cell_volume [145.0145] _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 3 0.0000 0.0000 0.5000 1 Ge Ge1 1 0.5000 0.5000 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
oqmd-4077316
Sn2TcTi2
data_[Ti4Tc2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6786] _cell_length_b [3.6786] _cell_length_c [14.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ti2TcSn2] _chemical_formula_sum '[Ti4 Tc2 Sn4]' _cell_volume [191.2537] _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 0.0000 0.5000 0.2500 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.0000 0.4033 1 ]
agm005711889
Cd2DyHg3
data_[Dy2Cd4Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.1168] _cell_length_b [5.1168] _cell_length_c [12.4995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [DyCd2Hg3] _chemical_formula_sum '[Dy2 Cd4 Hg6]' _cell_volume [283.4098] _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 2 0.3333 0.6667 0.6618 1 Cd Cd1 2 0.3333 0.6667 0.1683 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Cd Cd3 1 0.0000 0.0000 0.5000 1 Hg Hg4 2 0.0000 0.0000 0.2467 1 Hg Hg5 2 0.3333 0.6667 0.4148 1 Hg Hg6 2 0.3333 0.6667 0.9149 1 ]
agm003719913
AlAu3Pb
data_[Al4Pb4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9600] _cell_length_b [5.5271] _cell_length_c [8.4916] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AlPbAu3] _chemical_formula_sum '[Al4 Pb4 Au12]' _cell_volume [416.1198] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0758 0.6875 0.3665 1 Pb Pb1 4 0.3916 0.1215 0.7978 1 Au Au2 4 0.0910 0.1789 0.4184 1 Au Au3 4 0.2004 0.5478 0.6515 1 Au Au4 4 0.3626 0.6424 0.9701 1 ]
agm004140206
CuMg2Se
data_[Mg2Cu1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5660] _cell_length_b [4.5660] _cell_length_c [3.5093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2CuSe] _chemical_formula_sum '[Mg2 Cu1 Se1]' _cell_volume [73.1621] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.5000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 ]
agm005081250
BiDyO6Ta
data_[Dy2Ta2Bi2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [5.0368] _cell_length_b [5.0368] _cell_length_c [10.1548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [DyTaBiO6] _chemical_formula_sum '[Dy2 Ta2 Bi2 O12]' _cell_volume [257.6213] _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 2 0.0000 0.0000 0.6667 1 Ta Ta1 2 0.0000 0.0000 0.3316 1 Bi Bi2 2 0.0000 0.0000 0.9970 1 O O3 4 0.1840 0.8160 0.4842 1 O O4 4 0.1855 0.8145 0.1846 1 O O5 4 0.2159 0.7841 0.8335 1 ]
agm005274123
AsF6In3
data_[In9As3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [10.8818] _cell_length_b [10.8818] _cell_length_c [9.3247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [In3AsF6] _chemical_formula_sum '[In9 As3 F18]' _cell_volume [956.2417] _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 [ In In0 9 0.0000 0.5000 0.5000 1 As As1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0922 0.1845 0.1229 1 ]
agm002934006
Mn2NSi2
data_[Mn4Si4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0844] _cell_length_b [3.0844] _cell_length_c [12.4082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2Si2N] _chemical_formula_sum '[Mn4 Si4 N2]' _cell_volume [118.0420] _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 4 0.0000 0.5000 0.2500 1 Si Si1 4 0.0000 0.0000 0.4070 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm005556515
Hg2Li2Nd3
data_[Li4Nd6Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4881] _cell_length_b [5.0439] _cell_length_c [6.6065] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9420] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Nd3Hg2] _chemical_formula_sum '[Li4 Nd6 Hg4]' _cell_volume [364.1984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1198 0.0000 0.4842 1 Nd Nd1 4 0.1596 0.5000 0.7767 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.1429 0.5000 0.2700 1 ]
agm002993105
K2Mg2Tl
data_[K4Mg4Tl2] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.7402] _cell_length_b [7.7402] _cell_length_c [6.2310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2Mg2Tl] _chemical_formula_sum '[K4 Mg4 Tl2]' _cell_volume [373.3077] _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 0.1807 0.6807 0.5000 1 Mg Mg1 4 0.1438 0.3562 0.0000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 ]
agm001997079
Br2InPa
data_[Pa3In3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6072] _cell_length_b [3.6072] _cell_length_c [33.0644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PaInBr2] _chemical_formula_sum '[Pa3 In3 Br6]' _cell_volume [372.5971] _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 [ Pa Pa0 3 0.0000 0.0000 0.0000 1 In In1 3 -0.0000 -0.0000 0.5000 1 Br Br2 6 0.0000 0.0000 0.0823 1 ]
agm003808871
LaLiP
data_[Li4La4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [4.6898] _cell_length_b [5.7133] _cell_length_c [10.1319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [LiLaP] _chemical_formula_sum '[Li4 La4 P4]' _cell_volume [271.4731] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2942 1 La La1 4 0.0000 0.0000 0.0161 1 P P2 4 0.0000 0.0000 0.6897 1 ]
agm003967219
AsCl2Tl
data_[Tl2As2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.5017] _cell_length_b [6.3844] _cell_length_c [9.3975] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TlAsCl2] _chemical_formula_sum '[Tl2 As2 Cl4]' _cell_volume [210.0906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.5000 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.2990 1 ]
oqmd-9415396
HHgTh
data_[Th4Hg4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2040] _cell_length_b [12.3049] _cell_length_c [4.5025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThHgH] _chemical_formula_sum '[Th4 Hg4 H4]' _cell_volume [232.9133] _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 0.1588 0.2500 1 Hg Hg1 4 0.0000 0.4274 0.2500 1 H H2 4 0.0000 0.2462 0.7500 1 ]
agm003562950
Ce5GeRu3
data_[Ce20Ge4Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2529] _cell_length_b [8.9142] _cell_length_c [9.3892] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8949] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce5GeRu3] _chemical_formula_sum '[Ce20 Ge4 Ru12]' _cell_volume [951.5634] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.1741 0.1918 0.6365 1 Ce Ce1 4 0.0000 0.2892 0.0000 1 Ce Ce2 4 0.0373 0.5000 0.3407 1 Ce Ce3 4 0.2319 0.0000 0.0573 1 Ge Ge4 4 0.0870 0.0000 0.2951 1 Ru Ru5 4 0.1691 0.5000 0.1565 1 Ru Ru6 4 0.1853 0.5000 0.6038 1 Ru Ru7 2 0.0000 0.0000 0.0000 1 Ru Ru8 2 0.0000 0.0000 0.5000 1 ]
agm001112872
CrPaV2
data_[Pa4V8Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2407] _cell_length_b [6.2407] _cell_length_c [6.2407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PaV2Cr] _chemical_formula_sum '[Pa4 V8 Cr4]' _cell_volume [243.0484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.0000 0.0000 1 V V1 8 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.5000 1 ]
agm004284801
AsPbW
data_[As1Pb1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.2817] _cell_length_b [3.2817] _cell_length_c [6.8615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [AsPbW] _chemical_formula_sum '[As1 Pb1 W1]' _cell_volume [63.9950] _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 [ As As0 1 0.3333 0.6667 0.9456 1 Pb Pb1 1 0.0000 0.0000 0.3529 1 W W2 1 0.6667 0.3333 0.7016 1 ]
agm005479275
Br4SrTe
data_[Sr4Te4Br16] 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 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0792] _cell_length_b [9.0792] _cell_length_c [9.0792] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrTeBr4] _chemical_formula_sum '[Sr4 Te4 Br16]' _cell_volume [748.4220] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Te Te1 4 0.0000 0.0000 0.0000 1 Br Br2 16 0.1249 0.1249 0.6249 1 ]
agm001013486
DySiU
data_[Dy4U4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.0010] _cell_length_b [11.5243] _cell_length_c [7.7678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [DyUSi] _chemical_formula_sum '[Dy4 U4 Si4]' _cell_volume [268.6453] _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 2 0.5000 0.2016 0.9947 1 Dy Dy1 2 0.5000 0.3327 0.3750 1 U U2 2 0.5000 0.0422 0.3466 1 U U3 2 0.5000 0.3934 0.7508 1 Si Si4 2 0.0000 0.1677 0.6454 1 Si Si5 2 0.0000 0.4337 0.0617 1 ]
oqmd-2292102
LiMn2Sc
data_[Li4Sc4Mn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9163] _cell_length_b [5.9163] _cell_length_c [5.9163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiScMn2] _chemical_formula_sum '[Li4 Sc4 Mn8]' _cell_volume [207.0844] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.0000 0.0000 0.5000 1 Mn Mn3 4 0.2500 0.2500 0.2500 1 ]