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agm001454906
GaNbSSn2
data_[Nb1Ga1Sn2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2575] _cell_length_b [5.2575] _cell_length_c [4.4901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbGaSn2S] _chemical_formula_sum '[Nb1 Ga1 Sn2 S1]' _cell_volume [124.1138] _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 [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm004526071
GaNi4Sm2Sn3
data_[Sm2Ga1Ni4Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3325] _cell_length_b [4.3325] _cell_length_c [10.2142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sm2GaNi4Sn3] _chemical_formula_sum '[Sm2 Ga1 Ni4 Sn3]' _cell_volume [191.7216] _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 0.0000 0.5000 0.7502 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 Ni Ni2 2 0.0000 0.5000 0.3748 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 Ni Ni4 1 0.5000 0.5000 0.0000 1 Sn Sn5 2 0.0000 0.5000 0.1301 1 Sn Sn6 1 0.0000 0.0000 0.5000 1 ]
oqmd-3060590
AlMn2W
data_[Mn2Al1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1359] _cell_length_b [4.1359] _cell_length_c [2.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mn2AlW] _chemical_formula_sum '[Mn2 Al1 W1]' _cell_volume [51.0577] _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 2 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 W W2 1 0.5000 0.5000 0.0000 1 ]
agm002871267
OPtZn2
data_[Zn8Pt4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8614] _cell_length_b [5.8614] _cell_length_c [6.8782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zn2PtO] _chemical_formula_sum '[Zn8 Pt4 O4]' _cell_volume [236.3069] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1734 0.7500 0.6250 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.5000 1 ]
agm001671435
AgRb2STe
data_[Rb2Ag1Te1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.5891] _cell_length_b [6.5891] _cell_length_c [4.6164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2AgTeS] _chemical_formula_sum '[Rb2 Ag1 Te1 S1]' _cell_volume [200.4293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm005516895
AlNi3Si3
data_[Al2Si6Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4666] _cell_length_b [6.9415] _cell_length_c [7.5150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Al(SiNi)3] _chemical_formula_sum '[Al2 Si6 Ni6]' _cell_volume [180.8342] _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 [ Al Al0 2 0.0000 0.5000 0.3333 1 Si Si1 4 0.0000 0.3302 0.9081 1 Si Si2 2 0.0000 0.0000 0.3851 1 Ni Ni3 4 0.0000 0.2523 0.6191 1 Ni Ni4 2 0.0000 0.0000 0.9217 1 ]
agm005942618
Ag3Er4Pd
data_[Er4Ag3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5616] _cell_length_b [3.5616] _cell_length_c [14.3663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er4Ag3Pd] _chemical_formula_sum '[Er4 Ag3 Pd1]' _cell_volume [182.2359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.1169 1 Er Er1 2 0.0000 0.0000 0.3722 1 Ag Ag2 2 0.5000 0.5000 0.2459 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 ]
agm005015211
BrLi2RbTe
data_[Rb2Li4Te2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.5792] _cell_length_b [4.5792] _cell_length_c [14.6606] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [RbLi2TeBr] _chemical_formula_sum '[Rb2 Li4 Te2 Br2]' _cell_volume [307.4141] _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 0.5162 1 Li Li1 4 0.0000 0.5000 0.2460 1 Te Te2 2 0.0000 0.0000 0.1458 1 Br Br3 2 0.0000 0.0000 0.8460 1 ]
agm005649359
Ho4Sm5Tm2
data_[Sm10Ho8Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8644] _cell_length_b [6.9641] _cell_length_c [9.6451] _cell_angle_alpha [90.0000] _cell_angle_beta [113.9904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm5(Ho2Tm)2] _chemical_formula_sum '[Sm10 Ho8 Tm4]' _cell_volume [728.0804] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.1069 0.2654 0.8216 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.1426 0.5000 0.1519 1 Ho Ho3 4 0.1514 0.5000 0.5011 1 Tm Tm4 4 0.1288 0.0000 0.1511 1 ]
oqmd-3143986
AgCrYb
data_[Yb4Cr4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6842] _cell_length_b [6.6842] _cell_length_c [6.6842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCrAg] _chemical_formula_sum '[Yb4 Cr4 Ag4]' _cell_volume [298.6405] _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 [ Yb Yb0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 ]
agm002961856
Be2Os2Ta
data_[Ta2Be4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7980] _cell_length_b [6.7980] _cell_length_c [2.8291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ta(BeOs)2] _chemical_formula_sum '[Ta2 Be4 Os4]' _cell_volume [130.7382] _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 0.0000 0.0000 1 Be Be1 4 0.1528 0.6528 0.5000 1 Os Os2 4 0.1407 0.3593 0.0000 1 ]
agm003463607
PdSb2Sm4
data_[Sm8Sb4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.8879] _cell_length_b [4.3368] _cell_length_c [7.4145] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4990] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm4Sb2Pd] _chemical_formula_sum '[Sm8 Sb4 Pd2]' _cell_volume [457.2093] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1163 0.0000 0.4384 1 Sm Sm1 4 0.1188 0.5000 0.9760 1 Sb Sb2 4 0.2375 0.5000 0.7358 1 Pd Pd3 2 0.0000 0.0000 0.0000 1 ]
agm003567022
Cd3MgY5
data_[Y10Mg2Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.2376] _cell_length_b [9.2376] _cell_length_c [6.7117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Y5MgCd3] _chemical_formula_sum '[Y10 Mg2 Cd6]' _cell_volume [496.0016] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.3103 0.7500 1 Y Y1 4 0.3333 0.6667 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Cd Cd3 6 0.0000 0.3545 0.2500 1 ]
agm006031625
Co2Sc4Tl
data_[Sc8Tl2Co4] 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 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7860] _cell_length_b [4.7860] _cell_length_c [13.4427] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc4TlCo2] _chemical_formula_sum '[Sc8 Tl2 Co4]' _cell_volume [266.6633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.3333 0.6667 0.3790 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sc Sc2 2 0.3333 0.6667 0.7500 1 Tl Tl3 2 0.0000 0.0000 0.2500 1 Co Co4 4 0.3333 0.6667 0.5574 1 ]
agm001505365
CsH2WZn
data_[Cs1Zn1H2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3399] _cell_length_b [4.3399] _cell_length_c [6.6218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsZnH2W] _chemical_formula_sum '[Cs1 Zn1 H2 W1]' _cell_volume [124.7205] _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 Zn Zn1 1 0.0000 0.0000 0.0000 1 H H2 2 0.0000 0.5000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
agm002003375
NNi2Zn
data_[Zn3Ni6N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7341] _cell_length_b [2.7341] _cell_length_c [21.6738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZnNi2N] _chemical_formula_sum '[Zn3 Ni6 N3]' _cell_volume [140.3167] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.0000 1 Ni Ni1 6 0.0000 0.0000 0.1143 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
agm003581948
Tb7ThY3
data_[Tb7Y3Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.0734] _cell_length_b [7.0734] _cell_length_c [8.6716] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Tb7Y3Th] _chemical_formula_sum '[Tb7 Y3 Th1]' _cell_volume [375.7360] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.1699 0.3397 0.8789 1 Tb Tb1 3 0.3361 0.1680 0.5519 1 Tb Tb2 1 0.6667 0.3333 0.8834 1 Y Y3 3 0.0027 0.5014 0.2189 1 Th Th4 1 0.3333 0.6667 0.5521 1 ]
agm003410949
Au3CaGa2
data_[Ca2Ga4Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5719] _cell_length_b [4.5719] _cell_length_c [13.1205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaGa2Au3] _chemical_formula_sum '[Ca2 Ga4 Au6]' _cell_volume [237.5101] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.2500 1 Ga Ga1 4 0.3333 0.6667 0.9115 1 Au Au2 4 0.3333 0.6667 0.1279 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
agm004705709
Au12Be3Ca4Sn
data_[Ca8Be6Sn2Au24] 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 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.5036] _cell_length_b [9.5036] _cell_length_c [9.5036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Ca4Be3SnAu12] _chemical_formula_sum '[Ca8 Be6 Sn2 Au24]' _cell_volume [858.3590] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Be Be1 6 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Au Au3 12 0.0000 0.0000 0.2753 1 Au Au4 12 0.0000 0.2500 0.5000 1 ]
agm002698116
GaMg2Mo
data_[Mg8Ga4Mo4] 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 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5666] _cell_length_b [6.5666] _cell_length_c [6.5666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2GaMo] _chemical_formula_sum '[Mg8 Ga4 Mo4]' _cell_volume [283.1570] _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 8 0.2500 0.2500 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
oqmd-3362271
HfMnSnTa
data_[Hf4Ta4Mn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ta 1.5000 1.4500 0.8200 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6719] _cell_length_b [6.6719] _cell_length_c [6.6719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfTaMnSn] _chemical_formula_sum '[Hf4 Ta4 Mn4 Sn4]' _cell_volume [297.0013] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.2500 0.2500 0.7500 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
agm003774475
CeEr6Y
data_[Ce1Y1Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9779] _cell_length_b [4.9779] _cell_length_c [9.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeYEr6] _chemical_formula_sum '[Ce1 Y1 Er6]' _cell_volume [245.9825] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Er Er2 4 0.0000 0.5000 0.2521 1 Er Er3 1 0.5000 0.5000 0.0000 1 Er Er4 1 0.5000 0.5000 0.5000 1 ]
agm004976947
Co2IrPtSe6
data_[Co8Ir4Pt4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4986] _cell_length_b [11.9769] _cell_length_c [6.4128] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2240] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Co2IrPtSe6] _chemical_formula_sum '[Co8 Ir4 Pt4 Se24]' _cell_volume [751.6592] _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 [ Co Co0 8 0.1222 0.4130 0.7324 1 Ir Ir1 4 0.0000 0.0849 0.7500 1 Pt Pt2 4 0.0000 0.2369 0.2500 1 Se Se3 8 0.0946 0.4047 0.0749 1 Se Se4 8 0.1338 0.0750 0.1603 1 Se Se5 8 0.1443 0.2231 0.6601 1 ]
agm003673517
PuRb5Te5
data_[Rb10Pu2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8555] _cell_length_b [6.8265] _cell_length_c [9.9327] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb5PuTe5] _chemical_formula_sum '[Rb10 Pu2 Te10]' _cell_volume [1079.2088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1764 0.5000 0.8471 1 Rb Rb1 4 0.1988 0.5000 0.3122 1 Rb Rb2 2 0.0000 0.0000 0.5000 1 Pu Pu3 2 0.0000 0.0000 0.0000 1 Te Te4 4 0.1311 0.0000 0.8551 1 Te Te5 4 0.1391 0.0000 0.2908 1 Te Te6 2 0.0000 0.5000 0.0000 1 ]
oqmd-9160914
MnO8P2Pb
data_[Mn2P4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.8451] _cell_length_b [5.1445] _cell_length_c [7.3217] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1465] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnP2PbO8] _chemical_formula_sum '[Mn2 P4 Pb2 O16]' _cell_volume [294.7224] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 P P1 4 0.1303 0.5000 0.7916 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0140 0.2545 0.8092 1 O O4 4 0.1901 0.5000 0.5984 1 O O5 4 0.2373 0.0000 0.0437 1 ]
agm005556354
Au2Ba3Ge2
data_[Ba6Ge4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6283] _cell_length_b [4.7325] _cell_length_c [20.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba3(GeAu)2] _chemical_formula_sum '[Ba6 Ge4 Au4]' _cell_volume [456.0326] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.1803 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.4419 1 Au Au3 4 0.0000 0.5000 0.3600 1 ]
agm005723774
CoOs2Ta3
data_[Ta12Co4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.4127] _cell_length_b [13.5053] _cell_length_c [6.2925] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta3CoOs2] _chemical_formula_sum '[Ta12 Co4 Os8]' _cell_volume [375.0015] _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 8 0.0000 0.1743 0.2337 1 Ta Ta1 4 0.0000 0.5000 0.2515 1 Co Co2 4 0.0000 0.3586 0.0000 1 Os Os3 4 0.0000 0.3327 0.5000 1 Os Os4 2 0.0000 0.0000 0.0000 1 Os Os5 2 0.0000 0.0000 0.5000 1 ]
agm002898188
Cd2IrTi
data_[Ti4Cd8Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8405] _cell_length_b [7.8405] _cell_length_c [5.2257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [TiCd2Ir] _chemical_formula_sum '[Ti4 Cd8 Ir4]' _cell_volume [321.2416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2231 0.2500 0.1250 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm001399086
MgMnPaRh
data_[Mg4Pa4Mn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5727] _cell_length_b [6.5727] _cell_length_c [6.5727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgPaMnRh] _chemical_formula_sum '[Mg4 Pa4 Mn4 Rh4]' _cell_volume [283.9475] _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 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Mn Mn2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
agm004249733
AsBaCa2
data_[Ba1Ca2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0942] _cell_length_b [4.0942] _cell_length_c [8.6509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaCa2As] _chemical_formula_sum '[Ba1 Ca2 As1]' _cell_volume [145.0134] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.6931 1 Ca Ca1 1 0.0000 0.0000 0.0550 1 Ca Ca2 1 0.5000 0.5000 0.3192 1 As As3 1 0.0000 0.0000 0.4326 1 ]
agm002108190
ClCrNa2
data_[Na8Cr4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.7701] _cell_length_b [3.4764] _cell_length_c [9.4336] _cell_angle_alpha [90.0000] _cell_angle_beta [115.3328] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Na2CrCl] _chemical_formula_sum '[Na8 Cr4 Cl4]' _cell_volume [408.1581] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0178 0.0000 0.0383 1 Na Na1 2 0.1845 0.0000 0.4901 1 Na Na2 2 0.2496 0.0000 0.9128 1 Na Na3 2 0.4532 0.5000 0.6050 1 Cr Cr4 2 0.2505 0.5000 0.2343 1 Cr Cr5 2 0.4379 0.0000 0.2746 1 Cl Cl6 2 0.1263 0.5000 0.6733 1 Cl Cl7 2 0.3995 0.0000 0.7890 1 ]
oqmd-5736046
Ba2H6PdRh
data_[Ba4H12Pd2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8091] _cell_length_b [5.8091] _cell_length_c [7.5539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2H6PdRh] _chemical_formula_sum '[Ba4 H12 Pd2 Rh2]' _cell_volume [254.9149] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 H H1 8 0.2137 0.7863 0.0000 1 H H2 4 0.0000 0.0000 0.2444 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 Rh Rh4 2 0.0000 0.0000 0.0000 1 ]
agm005699693
HoMg11Ni
data_[Ho2Mg22Ni2] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.6018] _cell_length_b [14.3483] _cell_length_c [7.5859] _cell_angle_alpha [90.0000] _cell_angle_beta [110.4375] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HoMg11Ni] _chemical_formula_sum '[Ho2 Mg22 Ni2]' _cell_volume [571.3573] _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 8 0.0935 0.6009 0.2189 1 Mg Mg2 8 0.1904 0.1674 0.3610 1 Mg Mg3 4 0.2500 0.2500 0.0000 1 Mg Mg4 2 0.0000 0.0000 0.5000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 ]
agm001028479
CrNbSe
data_[Nb2Cr2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2869] _cell_length_b [3.2869] _cell_length_c [10.7426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NbCrSe] _chemical_formula_sum '[Nb2 Cr2 Se2]' _cell_volume [100.5097] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.1658 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.3333 0.6667 0.0000 1 Se Se3 2 0.3333 0.6667 0.3444 1 ]
agm002685107
CrH2Nb
data_[Nb4Cr4H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2433] _cell_length_b [5.2433] _cell_length_c [5.2433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbCrH2] _chemical_formula_sum '[Nb4 Cr4 H8]' _cell_volume [144.1483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 H H2 8 0.2500 0.2500 0.2500 1 ]
agm001264344
NNpSn
data_[Np1Sn1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.7039] _cell_length_b [3.7039] _cell_length_c [5.2511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NpSnN] _chemical_formula_sum '[Np1 Sn1 N1]' _cell_volume [62.3868] _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 0.5000 1 Sn Sn1 1 0.6667 0.3333 0.0000 1 N N2 1 0.3333 0.6667 0.5000 1 ]
agm004771743
AcDy2Pm4Pr
data_[Ac1Pm4Pr1Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1936] _cell_length_b [5.1936] _cell_length_c [10.3983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPm4PrDy2] _chemical_formula_sum '[Ac1 Pm4 Pr1 Dy2]' _cell_volume [280.4751] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2549 1 Pr Pr2 1 0.0000 0.0000 0.5000 1 Dy Dy3 1 0.0000 0.0000 0.0000 1 Dy Dy4 1 0.5000 0.5000 0.5000 1 ]
agm005101399
AgErPaS6
data_[Er1Pa1Ag1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.5076] _cell_length_b [6.5076] _cell_length_c [6.0219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [ErPaAgS6] _chemical_formula_sum '[Er1 Pa1 Ag1 S6]' _cell_volume [220.8508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.5000 1 Pa Pa1 1 0.6667 0.3333 0.0000 1 Ag Ag2 1 0.3333 0.6667 0.5000 1 S S3 6 0.0046 0.3433 0.7506 1 ]
agm005888346
BiIn8Sn2
data_[In16Sn4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.6718] _cell_length_b [6.3600] _cell_length_c [5.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [98.2417] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In8Sn2Bi] _chemical_formula_sum '[In16 Sn4 Bi2]' _cell_volume [632.8242] _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 [ In In0 8 0.0905 0.2467 0.5363 1 In In1 4 0.0895 0.5000 0.0199 1 In In2 4 0.1909 0.0000 0.0715 1 Sn Sn3 4 0.2414 0.5000 0.3978 1 Bi Bi4 2 0.0000 0.0000 0.0000 1 ]
agm005887134
Ag3CuZn2
data_[Zn8Cu4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3372] _cell_length_b [2.9025] _cell_length_c [10.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2CuAg3] _chemical_formula_sum '[Zn8 Cu4 Ag12]' _cell_volume [394.3965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0781 0.5000 0.4531 1 Zn Zn1 4 0.0829 0.0000 0.9531 1 Cu Cu2 4 0.0896 0.5000 0.7298 1 Ag Ag3 4 0.0864 0.0000 0.2318 1 Ag Ag4 4 0.2272 0.0000 0.6125 1 Ag Ag5 4 0.2375 0.5000 0.1170 1 ]
agm001122773
FPu2Sb
data_[Pu2Sb1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5115] _cell_length_b [3.5115] _cell_length_c [7.3261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2SbF] _chemical_formula_sum '[Pu2 Sb1 F1]' _cell_volume [90.3336] _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 [ Pu Pu0 2 0.0000 0.0000 0.2291 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.0000 1 ]
agm004404009
CoK2Re
data_[K4Co2Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1598] _cell_length_b [4.4713] _cell_length_c [11.4541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K2CoRe] _chemical_formula_sum '[K4 Co2 Re2]' _cell_volume [161.8281] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.2449 1 Co Co1 2 0.0000 0.5000 0.0000 1 Re Re2 2 0.0000 0.5000 0.5000 1 ]
agm003312908
Ba2Rh3Tl2
data_[Ba4Tl4Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1737] _cell_length_b [4.6171] _cell_length_c [7.3066] _cell_angle_alpha [90.0000] _cell_angle_beta [120.7583] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba2Tl2Rh3] _chemical_formula_sum '[Ba4 Tl4 Rh6]' _cell_volume [352.9136] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.1558 0.0000 0.7756 1 Tl Tl1 4 0.1414 0.0000 0.2685 1 Rh Rh2 4 0.0740 0.5000 0.4210 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm001308395
PbPmRuY
data_[Pm4Y4Ru4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3399] _cell_length_b [7.3399] _cell_length_c [7.3399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmYRuPb] _chemical_formula_sum '[Pm4 Y4 Ru4 Pb4]' _cell_volume [395.4366] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.5000 1 Y Y1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm005943255
AgDy4In3
data_[Dy4In3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5678] _cell_length_b [3.5678] _cell_length_c [16.2711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy4In3Ag] _chemical_formula_sum '[Dy4 In3 Ag1]' _cell_volume [207.1127] _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 [ Dy Dy0 2 0.0000 0.0000 0.1143 1 Dy Dy1 2 0.0000 0.0000 0.3709 1 In In2 2 0.5000 0.5000 0.2413 1 In In3 1 0.5000 0.5000 0.5000 1 Ag Ag4 1 0.5000 0.5000 0.0000 1 ]
agm002374994
HoI6K2
data_[K8Ho4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7848] _cell_length_b [11.7848] _cell_length_c [11.7848] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2HoI6] _chemical_formula_sum '[K8 Ho4 I24]' _cell_volume [1636.6984] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 I I2 24 0.0000 0.0000 0.2542 1 ]
agm003792300
AsOs2Rh
data_[As2Os4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9090] _cell_length_b [2.8461] _cell_length_c [10.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [AsOs2Rh] _chemical_formula_sum '[As2 Os4 Rh2]' _cell_volume [117.3538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 2 0.5000 0.0000 0.6680 1 Os Os1 2 0.0000 0.0000 0.8218 1 Os Os2 2 0.5000 0.0000 0.4324 1 Rh Rh3 2 0.0000 0.0000 0.0785 1 ]
agm001322932
CdEuSnZn
data_[Eu4Zn4Cd4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3332] _cell_length_b [7.3332] _cell_length_c [7.3332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuZnCdSn] _chemical_formula_sum '[Eu4 Zn4 Cd4 Sn4]' _cell_volume [394.3419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.2500 0.2500 0.7500 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
agm003423425
La3Sb2Tm
data_[La12Tm4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.2407] _cell_length_b [14.6789] _cell_length_c [8.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [La3TmSb2] _chemical_formula_sum '[La12 Tm4 Sb8]' _cell_volume [873.5116] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.2066 0.2500 1 La La1 4 0.0000 0.5000 0.2500 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Sb Sb3 8 0.1810 0.6435 0.5000 1 ]
agm001479252
CaMn2RuZr
data_[Ca1Zr1Mn2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4425] _cell_length_b [4.4425] _cell_length_c [5.2762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaZrMn2Ru] _chemical_formula_sum '[Ca1 Zr1 Mn2 Ru1]' _cell_volume [104.1278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.0000 0.0000 0.0000 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.5000 0.5000 0.5000 1 ]
agm001281093
FeV3
data_[V6Fe2] 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 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.4438] _cell_length_b [3.4438] _cell_length_c [8.6165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V3Fe] _chemical_formula_sum '[V6 Fe2]' _cell_volume [102.1921] _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 0.5000 0.2500 1 V V1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 ]
agm001390171
AlHgScSm
data_[Sm4Sc4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2418] _cell_length_b [7.2418] _cell_length_c [7.2418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmScAlHg] _chemical_formula_sum '[Sm4 Sc4 Al4 Hg4]' _cell_volume [379.7916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.2500 0.2500 0.2500 1 ]
agm005152612
Ho5NdSc2Y
data_[Nd4Y4Ho20Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.5765] _cell_length_b [21.3773] _cell_length_c [9.3418] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [NdYHo5Sc2] _chemical_formula_sum '[Nd4 Y4 Ho20 Sc8]' _cell_volume [1113.6394] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.4026 0.9163 1 Y Y1 4 0.0000 0.1894 0.5190 1 Ho Ho2 4 0.0000 0.0079 0.5220 1 Ho Ho3 4 0.0000 0.2654 0.8341 1 Ho Ho4 4 0.0000 0.3073 0.2224 1 Ho Ho5 4 0.0000 0.3909 0.5433 1 Ho Ho6 4 0.0000 0.4685 0.2492 1 Sc Sc7 4 0.0000 0.1135 0.8249 1 Sc Sc8 4 0.0000 0.1430 0.1929 1 ]
agm001500484
HgMnRbSi2
data_[Rb1Mn1Si2Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7816] _cell_length_b [5.7816] _cell_length_c [5.9634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMnSi2Hg] _chemical_formula_sum '[Rb1 Mn1 Si2 Hg1]' _cell_volume [199.3398] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Hg Hg3 1 0.0000 0.0000 0.5000 1 ]
agm004862285
As4NdSrTh2
data_[Sr1Nd1Th2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4667] _cell_length_b [4.3062] _cell_length_c [7.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3848] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrNd(ThAs2)2] _chemical_formula_sum '[Sr1 Nd1 Th2 As4]' _cell_volume [226.6952] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.0000 1 Nd Nd1 1 0.5000 0.0000 0.5000 1 Th Th2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.0000 0.5000 0.5000 1 As As4 2 0.2357 0.0000 0.7408 1 As As5 2 0.2419 0.5000 0.2513 1 ]
agm004674402
CrFe2O9Sr3
data_[Sr3Cr1Fe2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5229] _cell_length_b [5.5229] _cell_length_c [6.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr3CrFe2O9] _chemical_formula_sum '[Sr3 Cr1 Fe2 O9]' _cell_volume [179.0736] _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 0.3333 0.6667 0.6671 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Cr Cr2 1 0.0000 0.0000 0.5000 1 Fe Fe3 2 0.3333 0.6667 0.1663 1 O O4 6 0.1630 0.8370 0.3403 1 O O5 3 0.0000 0.5000 0.0000 1 ]
agm005597177
Dy3Th6Tm2
data_[Dy9Tm6Th18] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5657] _cell_length_b [3.5657] _cell_length_c [94.6819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy3(TmTh3)2] _chemical_formula_sum '[Dy9 Tm6 Th18]' _cell_volume [1042.5318] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.0000 0.2727 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Tm Tm2 6 0.0000 0.0000 0.4543 1 Th Th3 6 0.0000 0.0000 0.0911 1 Th Th4 6 0.0000 0.0000 0.1816 1 Th Th5 6 0.0000 0.0000 0.3637 1 ]
agm002672143
FRb2Re
data_[Rb8Re4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2693] _cell_length_b [8.2693] _cell_length_c [8.2693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2ReF] _chemical_formula_sum '[Rb8 Re4 F4]' _cell_volume [565.4635] _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 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm002913091
BrSb2Tl2
data_[Tl4Sb4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.7598] _cell_length_b [5.7598] _cell_length_c [9.9674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl2Sb2Br] _chemical_formula_sum '[Tl4 Sb4 Br2]' _cell_volume [330.6734] _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 4 0.0000 0.5000 0.2500 1 Sb Sb1 4 0.0000 0.0000 0.3595 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
agm002906537
Cd2NbZr
data_[Zr4Nb4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.9827] _cell_length_b [7.9827] _cell_length_c [5.5335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrNbCd2] _chemical_formula_sum '[Zr4 Nb4 Cd8]' _cell_volume [352.6153] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2381 0.2500 0.1250 1 ]
agm004926147
Ac2AlNiPt6
data_[Ac4Al2Ni2Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2526] _cell_length_b [5.5257] _cell_length_c [8.4573] _cell_angle_alpha [90.0000] _cell_angle_beta [132.6650] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2AlNiPt6] _chemical_formula_sum '[Ac4 Al2 Ni2 Pt12]' _cell_volume [421.0449] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2426 0.5000 0.7005 1 Al Al1 2 0.0000 0.5000 0.0000 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Pt Pt3 8 0.0059 0.2489 0.7568 1 Pt Pt4 4 0.2499 0.5000 0.1068 1 ]
agm001935668
HPrY2
data_[Pr3Y6H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5232] _cell_length_b [3.5232] _cell_length_c [28.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrY2H] _chemical_formula_sum '[Pr3 Y6 H3]' _cell_volume [309.9280] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Y Y1 6 0.0000 0.0000 0.1203 1 H H2 3 -0.0000 -0.0000 0.5000 1 ]
agm004393759
Ta2TcZr
data_[Zr3Ta6Tc3] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.0781] _cell_length_b [3.0781] _cell_length_c [27.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrTa2Tc] _chemical_formula_sum '[Zr3 Ta6 Tc3]' _cell_volume [223.4788] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.2450 1 Ta Ta1 3 0.0000 0.0000 0.0035 1 Ta Ta2 3 0.0000 0.0000 0.7557 1 Tc Tc3 3 0.0000 0.0000 0.4958 1 ]
oqmd-3168667
LaNNiO
data_[La2Ni2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [3.7921] _cell_length_b [5.6731] _cell_length_c [5.4996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [LaNiNO] _chemical_formula_sum '[La2 Ni2 N2 O2]' _cell_volume [118.3143] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.2480 0.4937 1 Ni Ni1 2 0.5000 0.2722 0.9908 1 N N2 2 0.0000 0.1686 0.9516 1 O O3 2 0.5000 0.4168 0.3180 1 ]
agm002211554
Fe2HoZn2
data_[Ho2Zn4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7947] _cell_length_b [3.7947] _cell_length_c [11.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ho(ZnFe)2] _chemical_formula_sum '[Ho2 Zn4 Fe4]' _cell_volume [164.0581] _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 Zn Zn1 4 0.0000 0.0000 0.3896 1 Fe Fe2 4 0.0000 0.5000 0.2500 1 ]
agm004493883
AlO12Pu3Tl2
data_[Pu9Al3Tl6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.8369] _cell_length_b [7.8369] _cell_length_c [17.1884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu3AlTl2O12] _chemical_formula_sum '[Pu9 Al3 Tl6 O36]' _cell_volume [914.2388] _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 [ Pu Pu0 9 0.0000 0.5000 0.5000 1 Al Al1 3 0.0000 0.0000 0.0000 1 Tl Tl2 6 0.0000 0.0000 0.3541 1 O O3 18 0.0827 0.5413 0.8660 1 O O4 18 0.0997 0.5499 0.6050 1 ]
mp-531523
Ga5LiO8
data_[Li2Ga10O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [5.9431] _cell_length_b [5.8416] _cell_length_c [8.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [LiGa5O8] _chemical_formula_sum '[Li2 Ga10 O16]' _cell_volume [288.0481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Ga Ga1 4 0.0000 0.2435 0.1159 1 Ga Ga2 4 0.2500 0.2695 0.7500 1 Ga Ga3 2 0.0000 0.0000 0.5000 1 O O4 8 0.2380 0.2406 0.5117 1 O O5 4 0.0000 0.0180 0.7428 1 O O6 4 0.0000 0.4908 0.7551 1 ]
agm005084291
Br6CdRbU
data_[Rb2U2Cd2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.5269] _cell_length_b [7.5269] _cell_length_c [14.9235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbUCdBr6] _chemical_formula_sum '[Rb2 U2 Cd2 Br12]' _cell_volume [732.2043] _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 U U1 2 0.3333 0.6667 0.2500 1 Cd Cd2 2 0.3333 0.6667 0.7500 1 Br Br3 12 0.0061 0.3807 0.6396 1 ]
oqmd-1928266
O6SbSmSr2
data_[Sr4Sm2Sb2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8468] _cell_length_b [5.9471] _cell_length_c [10.1474] _cell_angle_alpha [90.0000] _cell_angle_beta [124.8957] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2SmSbO6] _chemical_formula_sum '[Sr4 Sm2 Sb2 O12]' _cell_volume [289.3988] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2603 0.5402 0.7498 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1802 0.5291 0.2680 1 O O4 4 0.2691 0.1932 0.0437 1 O O5 4 0.3604 0.7258 0.0493 1 ]
agm001297093
CdHgNdPt
data_[Nd4Cd4Hg4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1320] _cell_length_b [7.1320] _cell_length_c [7.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdCdHgPt] _chemical_formula_sum '[Nd4 Cd4 Hg4 Pt4]' _cell_volume [362.7793] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
oqmd-8906956
C2CuFeZr4
data_[Zr4Fe1Cu1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3083] _cell_length_b [3.3083] _cell_length_c [13.4585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Zr4FeCuC2] _chemical_formula_sum '[Zr4 Fe1 Cu1 C2]' _cell_volume [127.5635] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.3515 1 Zr Zr1 2 0.6667 0.3333 0.1547 1 Fe Fe2 1 0.6667 0.3333 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 C C4 2 0.3333 0.6667 0.2491 1 ]
agm005088376
CrF6KMg
data_[K2Mg2Cr2F12] 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 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3249] _cell_length_b [5.3249] _cell_length_c [11.4444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [KMgCrF6] _chemical_formula_sum '[K2 Mg2 Cr2 F12]' _cell_volume [281.0224] _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 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.3333 0.6667 0.2500 1 Cr Cr2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0095 0.3798 0.6561 1 ]
mp-768488
B5Li3MnO10
data_[Li6Mn2B10O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9876] _cell_length_b [7.1895] _cell_length_c [9.4658] _cell_angle_alpha [80.5964] _cell_angle_beta [69.2609] _cell_angle_gamma [62.2274] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li3Mn(BO2)5] _chemical_formula_sum '[Li6 Mn2 B10 O20]' _cell_volume [393.4946] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0259 0.1808 0.4668 1 Li Li1 2 0.2009 0.9878 0.8398 1 Li Li2 2 0.2213 0.5083 0.2446 1 Mn Mn3 2 0.2231 0.5206 0.8796 1 B B4 2 0.2201 0.1719 0.1368 1 B B5 2 0.2601 0.2771 0.6000 1 B B6 2 0.3045 0.8161 0.0752 1 B B7 2 0.3622 0.7576 0.5691 1 B B8 2 0.4066 0.8657 0.2945 1 O O9 2 0.0526 0.3009 0.6185 1 O O10 2 0.1359 0.3804 0.1060 1 O O11 2 0.2208 0.7532 0.7077 1 O O12 2 0.2326 0.0326 0.0425 1 O O13 2 0.2674 0.7098 0.9951 1 O O14 2 0.2704 0.8443 0.4502 1 O O15 2 0.2998 0.0914 0.2585 1 O O16 2 0.3504 0.2069 0.7223 1 O O17 2 0.4031 0.3136 0.4608 1 O O18 2 0.4052 0.7304 0.1895 1 ]
agm002859290
AsIrN2
data_[As4Ir4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8423] _cell_length_b [4.8423] _cell_length_c [9.2455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AsIrN2] _chemical_formula_sum '[As4 Ir4 N8]' _cell_volume [216.7876] _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 [ As As0 4 0.0000 0.0000 0.5000 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 N N2 8 0.2393 0.2500 0.1250 1 ]
agm002637313
AsHfSe2
data_[Hf4As4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7798] _cell_length_b [6.7798] _cell_length_c [6.7798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfAsSe2] _chemical_formula_sum '[Hf4 As4 Se8]' _cell_volume [311.6353] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm003331949
Cd3Li3Tl2
data_[Li6Tl4Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5912] _cell_length_b [4.6879] _cell_length_c [16.3997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li3Tl2Cd3] _chemical_formula_sum '[Li6 Tl4 Cd6]' _cell_volume [352.9745] _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 0.0000 0.0000 0.3790 1 Li Li1 2 0.0000 0.5000 0.5000 1 Tl Tl2 4 0.0000 0.5000 0.2515 1 Cd Cd3 4 0.0000 0.0000 0.1139 1 Cd Cd4 2 0.0000 0.5000 0.0000 1 ]
agm006066846
LaPr5Tb12
data_[La2Tb24Pr10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5974] _cell_length_b [17.4253] _cell_length_c [6.0249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0951] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaTb12Pr5] _chemical_formula_sum '[La2 Tb24 Pr10]' _cell_volume [1217.5706] _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 8 0.1785 0.3331 0.5555 1 Tb Tb1 8 0.1800 0.1667 0.9441 1 Tb Tb2 4 0.1772 0.5000 0.9461 1 Tb Tb3 4 0.1803 0.0000 0.5537 1 La La4 2 0.0000 0.0000 0.0000 1 Pr Pr5 4 0.0000 0.1663 0.5000 1 Pr Pr6 4 0.0000 0.3320 0.0000 1 Pr Pr7 2 0.0000 0.5000 0.5000 1 ]
agm004886647
O8PaSi2Y
data_[Y2Pa2Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [6.9785] _cell_length_b [6.9785] _cell_length_c [6.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [YPa(SiO4)2] _chemical_formula_sum '[Y2 Pa2 Si4 O16]' _cell_volume [302.3853] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7500 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.0000 0.5000 1 Si Si3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1769 0.6751 1 O O5 8 0.0000 0.3168 0.0821 1 ]
agm003962845
AlBrPb2
data_[Al3Pb6Br3] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.5802] _cell_length_b [3.5802] _cell_length_c [31.4522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [AlPb2Br] _chemical_formula_sum '[Al3 Pb6 Br3]' _cell_volume [349.1454] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 3 0.0000 0.0000 0.5030 1 Pb Pb1 3 0.0000 0.0000 0.0049 1 Pb Pb2 3 0.0000 0.0000 0.7657 1 Br Br3 3 0.0000 0.0000 0.2264 1 ]
oqmd-2530950
CdCoGeMn
data_[Mn4Cd4Co4Ge4] 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 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1982] _cell_length_b [6.1982] _cell_length_c [6.1982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnCdCoGe] _chemical_formula_sum '[Mn4 Cd4 Co4 Ge4]' _cell_volume [238.1212] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.5000 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm001054575
BeCeI
data_[Ce4Be4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Be 1.5700 1.0500 0.5900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9001] _cell_length_b [4.3883] _cell_length_c [3.9260] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9086] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CeBeI] _chemical_formula_sum '[Ce4 Be4 I4]' _cell_volume [325.4361] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0640 0.5000 0.6879 1 Be Be1 4 0.0276 0.0000 0.2372 1 I I2 4 0.1606 0.0000 0.2283 1 ]
agm002549192
Cd3NaY
data_[Na1Y1Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1420] _cell_length_b [5.1420] _cell_length_c [5.1420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaYCd3] _chemical_formula_sum '[Na1 Y1 Cd3]' _cell_volume [135.9585] _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 Y Y1 1 0.5000 0.5000 0.5000 1 Cd Cd2 3 0.0000 0.0000 0.5000 1 ]
agm004914735
CeCl8ErLi2
data_[Li2Ce1Er1Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.2878] _cell_length_b [8.1337] _cell_length_c [6.3614] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7767] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2CeErCl8] _chemical_formula_sum '[Li2 Ce1 Er1 Cl8]' _cell_volume [324.6334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.2405 0.5000 1 Ce Ce1 1 0.0000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2047 0.2369 0.8130 1 Cl Cl4 2 0.2945 0.0000 0.3090 1 Cl Cl5 2 0.3042 0.5000 0.3212 1 ]
agm2000001617
H3Y
data_[Y2H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.6052] _cell_length_b [17.2701] _cell_length_c [6.0711] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [YH3] _chemical_formula_sum '[Y2 H6]' _cell_volume [378.0057] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2500 0.0000 0.2777 1 H H1 4 0.2500 0.0657 0.6077 1 H H2 2 0.2500 0.0000 0.9174 1 ]
agm2000139215
Br4CuNp
data_[Np2Cu2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.2622] _cell_length_b [4.0184] _cell_length_c [19.9506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NpCuBr4] _chemical_formula_sum '[Np2 Cu2 Br8]' _cell_volume [983.0579] _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 [ Np Np0 2 0.3190 0.2500 0.5214 1 Cu Cu1 2 0.1064 0.7500 0.4709 1 Br Br2 2 0.0896 0.2500 0.5694 1 Br Br3 2 0.1796 0.2500 0.4048 1 Br Br4 2 0.3300 0.7500 0.6241 1 Br Br5 2 0.4299 0.7500 0.4364 1 ]
agm001400437
CeEuMgPb
data_[Ce4Eu4Mg4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Mg 1.3100 1.5000 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8811] _cell_length_b [7.8811] _cell_length_c [7.8811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeEuMgPb] _chemical_formula_sum '[Ce4 Eu4 Mg4 Pb4]' _cell_volume [489.5085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm005016940
Ge2OsPrTa
data_[Pr2Ta2Ge4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0989] _cell_length_b [4.0989] _cell_length_c [11.6075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PrTaGe2Os] _chemical_formula_sum '[Pr2 Ta2 Ge4 Os2]' _cell_volume [195.0173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.0000 0.0000 1 Ta Ta1 2 0.0000 0.5000 0.7500 1 Ge Ge2 4 0.0000 0.0000 0.3877 1 Os Os3 2 0.0000 0.5000 0.2500 1 ]
oqmd-7778178
BiEuIO2
data_[Eu4Bi4I4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7558] _cell_length_b [13.2502] _cell_length_c [5.7241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuBiIO2] _chemical_formula_sum '[Eu4 Bi4 I4 O8]' _cell_volume [436.5560] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.4104 0.7500 1 Bi Bi1 4 0.0000 0.0783 0.7500 1 I I2 4 0.0000 0.2546 0.2500 1 O O3 8 0.2398 0.0000 0.0000 1 ]
agm005666612
ClCu3Te2
data_[Cu6Te4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.2876] _cell_length_b [7.6295] _cell_length_c [9.8584] _cell_angle_alpha [92.8440] _cell_angle_beta [101.7368] _cell_angle_gamma [103.9740] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cu3Te2Cl] _chemical_formula_sum '[Cu6 Te4 Cl2]' _cell_volume [304.7406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.1210 0.8710 0.0107 1 Cu Cu1 2 0.2251 0.7136 0.7812 1 Cu Cu2 2 0.3674 0.4659 0.2566 1 Te Te3 2 0.0150 0.4040 0.6178 1 Te Te4 2 0.2030 0.0977 0.2343 1 Cl Cl5 2 0.4093 0.6735 0.0794 1 ]
agm005465419
La4PbTc
data_[La16Tc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9983] _cell_length_b [8.9983] _cell_length_c [8.9983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La4TcPb] _chemical_formula_sum '[La16 Tc4 Pb4]' _cell_volume [728.5787] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 16 0.1260 0.1260 0.6260 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
agm002901466
GeHf2V
data_[Hf8V4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4511] _cell_length_b [7.4511] _cell_length_c [5.6112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2VGe] _chemical_formula_sum '[Hf8 V4 Ge4]' _cell_volume [311.5280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.2446 0.2500 0.1250 1 V V1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
agm003989804
IrLaRh
data_[La2Ir2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6444] _cell_length_b [3.6444] _cell_length_c [9.4760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaIrRh] _chemical_formula_sum '[La2 Ir2 Rh2]' _cell_volume [125.8554] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.6643 1 Ir Ir1 2 0.0000 0.0000 0.9555 1 Rh Rh2 2 0.0000 0.0000 0.3802 1 ]
agm005850494
H4LiTi
data_[Li1Ti1H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0708] _cell_length_b [3.0708] _cell_length_c [4.5851] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTiH4] _chemical_formula_sum '[Li1 Ti1 H4]' _cell_volume [43.2364] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.5000 0.2374 1 ]
oqmd-5715448
Pb2Rb2Se3
data_[Rb8Pb8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [9.8222] _cell_length_b [9.8222] _cell_length_c [9.8222] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Rb2Pb2Se3] _chemical_formula_sum '[Rb8 Pb8 Se12]' _cell_volume [947.6156] _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 8 0.0872 0.0872 0.0872 1 Pb Pb1 8 0.1522 0.3478 0.6522 1 Se Se2 12 0.0000 0.2500 0.4135 1 ]
agm002648286
BeFeRe2
data_[Be4Fe4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8362] _cell_length_b [5.8362] _cell_length_c [5.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BeFeRe2] _chemical_formula_sum '[Be4 Fe4 Re8]' _cell_volume [198.7916] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
agm001330625
CdKPbSr
data_[K4Sr4Cd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2517] _cell_length_b [8.2517] _cell_length_c [8.2517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSrCdPb] _chemical_formula_sum '[K4 Sr4 Cd4 Pb4]' _cell_volume [561.8681] _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 0.2500 0.2500 0.7500 1 Sr Sr1 4 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
agm003405095
AlOs2Pa2
data_[Pa4Al2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4065] _cell_length_b [5.8851] _cell_length_c [7.6722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pa2AlOs2] _chemical_formula_sum '[Pa4 Al2 Os4]' _cell_volume [198.9635] _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 0.0000 0.5000 0.1874 1 Al Al1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.2522 0.5000 1 ]
agm004592175
Cs2F7InV2
data_[Cs4V4In2F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3128] _cell_length_b [4.3128] _cell_length_c [23.5431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2V2InF7] _chemical_formula_sum '[Cs4 V4 In2 F14]' _cell_volume [437.9096] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.1850 1 V V1 4 0.0000 0.0000 0.4095 1 In In2 2 0.0000 0.0000 0.0000 1 F F3 8 0.0000 0.5000 0.0905 1 F F4 4 0.0000 0.0000 0.3191 1 F F5 2 0.0000 0.0000 0.5000 1 ]
agm001806273
CrCuSbTe2
data_[Cr1Cu1Sb1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2148] _cell_length_b [5.2148] _cell_length_c [5.0153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrCuSbTe2] _chemical_formula_sum '[Cr1 Cu1 Sb1 Te2]' _cell_volume [136.3879] _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 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.0000 1 ]
agm002349167
NiRhYb
data_[Yb4Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.7619] _cell_length_b [4.0444] _cell_length_c [7.4048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbNiRh] _chemical_formula_sum '[Yb4 Ni4 Rh4]' _cell_volume [202.5016] _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 [ Yb Yb0 4 0.0222 0.2500 0.3235 1 Ni Ni1 4 0.1245 0.2500 0.9560 1 Rh Rh2 4 0.2293 0.7500 0.1471 1 ]