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agm001532976
BeFe2TlY
data_[Y1Be1Tl1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8120] _cell_length_b [4.8120] _cell_length_c [5.8010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBeTlFe2] _chemical_formula_sum '[Y1 Be1 Tl1 Fe2]' _cell_volume [134.3258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 Fe Fe3 2 0.0000 0.5000 0.0000 1 ]
agm002318932
Mn3SiSn2
data_[Mn6Si2Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2592] _cell_length_b [5.2592] _cell_length_c [7.8341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn3SiSn2] _chemical_formula_sum '[Mn6 Si2 Sn4]' _cell_volume [187.6557] _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 6 0.1657 0.3315 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.3333 0.6667 0.9397 1 ]
agm004705240
AgCd3F12Rb4
data_[Rb8Cd6Ag2F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.9803] _cell_length_b [8.9803] _cell_length_c [8.9803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Rb4Cd3AgF12] _chemical_formula_sum '[Rb8 Cd6 Ag2 F24]' _cell_volume [724.2169] _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 8 0.2500 0.2500 0.2500 1 Cd Cd1 6 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 F F3 12 0.0000 0.0000 0.2514 1 F F4 12 0.0000 0.2500 0.5000 1 ]
agm001514688
AlGaHHf2
data_[Hf2Al1Ga1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0530] _cell_length_b [5.0530] _cell_length_c [4.4449] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2AlGaH] _chemical_formula_sum '[Hf2 Al1 Ga1 H1]' _cell_volume [113.4906] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.5000 0.0000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
agm004440095
Al2CrIr
data_[Al2Cr1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.0650] _cell_length_b [3.0650] _cell_length_c [5.8764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Al2CrIr] _chemical_formula_sum '[Al2 Cr1 Ir1]' _cell_volume [55.2042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.9913 1 Al Al1 1 0.5000 0.5000 0.2666 1 Cr Cr2 1 0.0000 0.0000 0.4813 1 Ir Ir3 1 0.5000 0.5000 0.7609 1 ]
agm005416347
Li2Ru3
data_[Li6Ru9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6842] _cell_length_b [2.6842] _cell_length_c [33.9002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Ru3] _chemical_formula_sum '[Li6 Ru9]' _cell_volume [211.5212] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.3992 1 Ru Ru1 6 0.0000 0.0000 0.1973 1 Ru Ru2 3 0.0000 0.0000 0.0000 1 ]
agm003567589
Dy5MgZn3
data_[Dy10Mg2Zn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.8162] _cell_length_b [8.8162] _cell_length_c [6.5984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy5MgZn3] _chemical_formula_sum '[Dy10 Mg2 Zn6]' _cell_volume [444.1514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.3156 0.7500 1 Dy Dy1 4 0.3333 0.6667 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Zn Zn3 6 0.0000 0.3487 0.2500 1 ]
agm002669860
FHgSb2
data_[Hg4Sb8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0097] _cell_length_b [7.0097] _cell_length_c [7.0097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgSb2F] _chemical_formula_sum '[Hg4 Sb8 F4]' _cell_volume [344.4350] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm004987708
CeLa6Nd2Pm
data_[La12Ce2Pm2Nd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.5459] _cell_length_b [7.1194] _cell_length_c [9.1141] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3713] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6CePmNd2] _chemical_formula_sum '[La12 Ce2 Pm2 Nd4]' _cell_volume [722.3801] _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 8 0.1806 0.2353 0.7985 1 La La1 4 0.1233 0.5000 0.4119 1 Ce Ce2 2 0.0000 0.5000 0.0000 1 Pm Pm3 2 0.0000 0.0000 0.5000 1 Nd Nd4 4 0.0892 0.0000 0.1646 1 ]
agm001513083
Ca2NNiRh
data_[Ca2Ni1Rh1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4886] _cell_length_b [5.4886] _cell_length_c [3.7114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2NiRhN] _chemical_formula_sum '[Ca2 Ni1 Rh1 N1]' _cell_volume [111.8075] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005865588
Mg3NaSi2
data_[Na4Mg12Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.5071] _cell_length_b [8.1852] _cell_length_c [13.7239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaMg3Si2] _chemical_formula_sum '[Na4 Mg12 Si8]' _cell_volume [506.2947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.3719 1 Mg Mg1 8 0.0000 0.2966 0.1715 1 Mg Mg2 4 0.0000 0.1753 0.5000 1 Si Si3 4 0.0000 0.0000 0.3125 1 Si Si4 4 0.0000 0.1457 0.0000 1 ]
agm001347310
AcHPdSb
data_[Ac4Sb4H4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9707] _cell_length_b [6.9707] _cell_length_c [6.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcSbHPd] _chemical_formula_sum '[Ac4 Sb4 H4 Pd4]' _cell_volume [338.7181] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 H H2 4 0.2500 0.2500 0.2500 1 Pd Pd3 4 0.2500 0.2500 0.7500 1 ]
agm001508382
BiCaFPt2
data_[Ca1Bi1Pt2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9456] _cell_length_b [4.9456] _cell_length_c [6.0649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBiPt2F] _chemical_formula_sum '[Ca1 Bi1 Pt2 F1]' _cell_volume [148.3436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm005511255
As2P
data_[As8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [6.2190] _cell_length_b [6.2190] _cell_length_c [6.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [As2P] _chemical_formula_sum '[As8 P4]' _cell_volume [240.5240] _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 8 0.1137 0.6137 0.8863 1 P P1 4 0.0000 0.0000 0.0000 1 ]
agm002423045
BeTeTl3
data_[Be1Tl3Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.5158] _cell_length_b [6.5158] _cell_length_c [6.5158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeTl3Te] _chemical_formula_sum '[Be1 Tl3 Te1]' _cell_volume [276.6386] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.5000 1 Te Te2 1 0.0000 0.0000 0.0000 1 ]
agm002919404
Cu2Sr2Te
data_[Sr4Cu4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5197] _cell_length_b [5.5197] _cell_length_c [9.8793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2Cu2Te] _chemical_formula_sum '[Sr4 Cu4 Te2]' _cell_volume [300.9951] _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 0.0000 0.5000 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.3830 1 Te Te2 2 0.0000 0.0000 0.0000 1 ]
agm001446750
SnTlV2Zn
data_[Tl1V2Zn1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2636] _cell_length_b [5.2636] _cell_length_c [5.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlV2ZnSn] _chemical_formula_sum '[Tl1 V2 Zn1 Sn1]' _cell_volume [153.3976] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 V V1 2 0.0000 0.5000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 ]
agm004960154
Ac2KS6U
data_[K3Ac6U3S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.4515] _cell_length_b [7.4515] _cell_length_c [19.4565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [KAc2US6] _chemical_formula_sum '[K3 Ac6 U3 S18]' _cell_volume [935.5965] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.1988 1 Ac Ac1 3 0.0000 0.0000 0.4722 1 Ac Ac2 3 0.0000 0.0000 0.9873 1 U U3 3 0.0000 0.0000 0.6758 1 S S4 9 0.0133 0.3764 0.4126 1 S S5 9 0.0224 0.7427 0.5888 1 ]
agm004897870
Ag2CoF8Sr
data_[Sr2Co2Ag4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6680] _cell_length_b [5.6680] _cell_length_c [11.4400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [SrCoAg2F8] _chemical_formula_sum '[Sr2 Co2 Ag4 F16]' _cell_volume [367.5208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2500 1 Co Co1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Ag Ag3 2 0.0000 0.5000 0.7500 1 F F4 8 0.1626 0.1982 0.0978 1 F F5 8 0.1788 0.7956 0.6467 1 ]
agm001838053
AuNdPu
data_[Nd2Pu2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6917] _cell_length_b [3.6917] _cell_length_c [12.1228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdPuAu] _chemical_formula_sum '[Nd2 Pu2 Au2]' _cell_volume [165.2189] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.3136 1 Pu Pu1 2 0.0000 0.0000 0.0205 1 Au Au2 2 0.0000 0.0000 0.6658 1 ]
agm003050707
CKTl
data_[K4Tl4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5422] _cell_length_b [3.8674] _cell_length_c [19.7942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [KTlC] _chemical_formula_sum '[K4 Tl4 C4]' _cell_volume [347.7138] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0425 1 K K1 2 0.5000 0.0000 0.2050 1 Tl Tl2 2 0.0000 0.0000 0.8336 1 Tl Tl3 2 0.5000 0.0000 0.4123 1 C C4 2 0.5000 0.0000 0.5334 1 C C5 2 0.5000 0.0000 0.5971 1 ]
agm005689098
HI3In2
data_[In8H4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.8367] _cell_length_b [10.5009] _cell_length_c [11.3744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [In2HI3] _chemical_formula_sum '[In8 H4 I12]' _cell_volume [1174.9060] _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 [ In In0 4 0.1523 0.5000 0.5000 1 In In1 4 0.2171 0.5000 0.0000 1 H H2 4 0.0000 0.3773 0.5000 1 I I3 8 0.2263 0.0000 0.2166 1 I I4 4 0.0000 0.2945 0.0000 1 ]
agm004371607
CrMnRh2
data_[Mn2Cr2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9064] _cell_length_b [4.2884] _cell_length_c [8.7630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [MnCrRh2] _chemical_formula_sum '[Mn2 Cr2 Rh4]' _cell_volume [109.2179] _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 0.5000 0.2370 1 Cr Cr1 2 0.0000 0.0000 0.5202 1 Rh Rh2 2 0.0000 0.0000 0.9812 1 Rh Rh3 2 0.0000 0.5000 0.7616 1 ]
agm002705722
AlNNb2
data_[Nb8Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1455] _cell_length_b [6.1455] _cell_length_c [6.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2AlN] _chemical_formula_sum '[Nb8 Al4 N4]' _cell_volume [232.0993] _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 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm003647352
MgOs4Sc5
data_[Mg1Sc5Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2397] _cell_length_b [3.2397] _cell_length_c [17.2500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgSc5Os4] _chemical_formula_sum '[Mg1 Sc5 Os4]' _cell_volume [181.0509] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.5000 0.5000 0.1335 1 Sc Sc2 2 0.5000 0.5000 0.3151 1 Sc Sc3 1 0.5000 0.5000 0.5000 1 Os Os4 2 0.0000 0.0000 0.2174 1 Os Os5 2 0.0000 0.0000 0.4065 1 ]
agm005982124
Au2Tb4Zn
data_[Tb12Zn3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0584] _cell_length_b [5.0584] _cell_length_c [24.5774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb4ZnAu2] _chemical_formula_sum '[Tb12 Zn3 Au6]' _cell_volume [544.6148] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.1262 1 Tb Tb1 6 0.0000 0.0000 0.3770 1 Zn Zn2 3 0.0000 0.0000 0.0000 1 Au Au3 6 0.0000 0.0000 0.2495 1 ]
agm004623189
Dy2Na3Se6Ti
data_[Na6Dy4Ti2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9828] _cell_length_b [12.0962] _cell_length_c [7.3827] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4133] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Dy2TiSe6] _chemical_formula_sum '[Na6 Dy4 Ti2 Se12]' _cell_volume [591.6525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1701 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.0000 0.3330 0.0000 1 Ti Ti3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2324 0.1572 0.2243 1 Se Se5 4 0.2383 0.0000 0.7784 1 ]
agm001682515
AsBr2SiTl
data_[Tl1Si1As1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5904] _cell_length_b [5.5904] _cell_length_c [5.5304] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlSiAsBr2] _chemical_formula_sum '[Tl1 Si1 As1 Br2]' _cell_volume [172.8378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm005573306
Mo3Nb2W3
data_[Nb4Mo6W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7281] _cell_length_b [10.5668] _cell_length_c [5.4186] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5227] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Nb2(MoW)3] _chemical_formula_sum '[Nb4 Mo6 W6]' _cell_volume [270.6232] _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 4 0.3176 0.6164 0.1214 1 Mo Mo1 4 0.1835 0.1279 0.1441 1 Mo Mo2 2 0.3707 0.7500 0.6151 1 W W3 4 0.2490 0.0055 0.6274 1 W W4 2 0.1365 0.2500 0.6430 1 ]
oqmd-3673181
BiPdTa
data_[Ta4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5363] _cell_length_b [6.5363] _cell_length_c [6.5363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaBiPd] _chemical_formula_sum '[Ta4 Bi4 Pd4]' _cell_volume [279.2484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.2500 0.2500 0.2500 1 ]
agm002788127
AlBi2Sn
data_[Al4Sn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.7610] _cell_length_b [6.7610] _cell_length_c [13.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlSnBi2] _chemical_formula_sum '[Al4 Sn4 Bi8]' _cell_volume [617.8718] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Bi Bi2 8 0.2201 0.2500 0.6250 1 ]
agm003549588
KRh3Sb3
data_[K6Sb18Rh18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.0567] _cell_length_b [7.0567] _cell_length_c [25.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [K(SbRh)3] _chemical_formula_sum '[K6 Sb18 Rh18]' _cell_volume [1106.8019] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.3235 1 Sb Sb1 18 0.0204 0.6136 0.7661 1 Rh Rh2 18 0.0175 0.7507 0.2009 1 ]
agm005079710
AuFeNpO6
data_[Np2Fe2Au2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.3918] _cell_length_b [5.3918] _cell_length_c [9.3775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [NpFeAuO6] _chemical_formula_sum '[Np2 Fe2 Au2 O12]' _cell_volume [236.0915] _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 0.3333 0.6667 0.7500 1 Fe Fe1 2 0.3333 0.6667 0.2500 1 Au Au2 2 0.0000 0.0000 0.0000 1 O O3 12 0.0009 0.3570 0.1367 1 ]
agm001081669
NPb2Sm4
data_[Sm8Pb4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8732] _cell_length_b [4.8732] _cell_length_c [16.4653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sm4Pb2N] _chemical_formula_sum '[Sm8 Pb4 N2]' _cell_volume [391.0242] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.1577 1 Sm Sm1 4 0.0000 0.5000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.3564 1 N N3 2 0.0000 0.0000 0.0000 1 ]
agm001842880
AcNTc
data_[Ac2Tc2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.1225] _cell_length_b [3.1225] _cell_length_c [10.3146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [AcTcN] _chemical_formula_sum '[Ac2 Tc2 N2]' _cell_volume [100.5643] _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 2 0.0000 0.0000 0.0018 1 Tc Tc1 2 0.0000 0.0000 0.2801 1 N N2 2 0.0000 0.0000 0.7181 1 ]
agm001277182
HSbTe
data_[Sb1Te1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0142] _cell_length_b [4.0142] _cell_length_c [4.9486] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [SbTeH] _chemical_formula_sum '[Sb1 Te1 H1]' _cell_volume [69.0566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.6667 0.3333 0.2434 1 Te Te1 1 0.3333 0.6667 0.6096 1 H H2 1 0.0000 0.0000 0.1471 1 ]
agm006002612
Au4InTi2
data_[Ti6In3Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6815] _cell_length_b [4.6815] _cell_length_c [20.6200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ti2InAu4] _chemical_formula_sum '[Ti6 In3 Au12]' _cell_volume [391.3758] _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 [ Ti Ti0 6 0.0000 0.0000 0.2664 1 In In1 3 0.0000 0.0000 0.0000 1 Au Au2 6 0.0000 0.0000 0.1360 1 Au Au3 6 0.0000 0.0000 0.4033 1 ]
agm004909418
F8HgNa2Y
data_[Na2Y1Hg1F8] 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 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.8685] _cell_length_b [5.5427] _cell_length_c [7.8912] _cell_angle_alpha [93.0515] _cell_angle_beta [89.9907] _cell_angle_gamma [92.4806] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Na2YHgF8] _chemical_formula_sum '[Na2 Y1 Hg1 F8]' _cell_volume [168.8039] _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 2 0.4995 0.4951 0.7455 1 Y Y1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.0000 0.0000 0.0000 1 F F3 2 0.0190 0.7402 0.2765 1 F F4 2 0.0326 0.7904 0.7607 1 F F5 2 0.4402 0.2418 0.9889 1 F F6 2 0.4977 0.2270 0.4750 1 ]
agm001588369
Ca2CrMgW
data_[Ca2Mg1Cr1W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6472] _cell_length_b [5.6472] _cell_length_c [5.0305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2MgCrW] _chemical_formula_sum '[Ca2 Mg1 Cr1 W1]' _cell_volume [160.4231] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
agm005475210
Rh4TlW
data_[Tl4Rh16W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2908] _cell_length_b [7.2908] _cell_length_c [7.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlRh4W] _chemical_formula_sum '[Tl4 Rh16 W4]' _cell_volume [387.5413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.2500 0.2500 0.2500 1 Rh Rh1 16 0.1251 0.1251 0.6251 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm003414660
CPm3Te2
data_[Pm12Te8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.0005] _cell_length_b [6.1477] _cell_length_c [7.9697] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm3Te2C] _chemical_formula_sum '[Pm12 Te8 C4]' _cell_volume [657.8681] _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 [ Pm Pm0 8 0.1261 0.0010 0.0638 1 Pm Pm1 4 0.0000 0.4511 0.7500 1 Te Te2 8 0.1790 0.4990 0.5897 1 C C3 4 0.0000 0.0433 0.7500 1 ]
oqmd-9863808
Na3NdPb3Yb2
data_[Na3Yb2Nd1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Yb 1.1000 1.7500 1.0840 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.2312] _cell_length_b [5.2312] _cell_length_c [11.1960] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Na3Yb2NdPb3] _chemical_formula_sum '[Na3 Yb2 Nd1 Pb3]' _cell_volume [265.3333] _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 2 0.3333 0.6667 0.2003 1 Na Na1 1 0.6667 0.3333 0.5000 1 Yb Yb2 2 0.0000 0.0000 0.3394 1 Nd Nd3 1 0.0000 0.0000 0.0000 1 Pb Pb4 2 0.6667 0.3333 0.1458 1 Pb Pb5 1 0.3333 0.6667 0.5000 1 ]
agm005665707
Ho2Sm3Tl
data_[Sm6Ho4Tl2] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.9395] _cell_length_b [15.2344] _cell_length_c [4.8986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm3Ho2Tl] _chemical_formula_sum '[Sm6 Ho4 Tl2]' _cell_volume [368.6181] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.1696 0.5000 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.0000 0.3369 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 ]
agm002553074
NbNi3Re
data_[Nb1Re1Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4134] _cell_length_b [4.4134] _cell_length_c [4.4134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbReNi3] _chemical_formula_sum '[Nb1 Re1 Ni3]' _cell_volume [85.9626] _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 Re Re1 1 0.0000 0.0000 0.0000 1 Ni Ni2 3 0.0000 0.0000 0.5000 1 ]
agm005672324
Cd2Ho5Mg4
data_[Ho10Mg8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [8.3792] _cell_length_b [19.0491] _cell_length_c [3.6769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ho5(Mg2Cd)2] _chemical_formula_sum '[Ho10 Mg8 Cd4]' _cell_volume [586.8880] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1166 0.9257 0.0000 1 Ho Ho1 4 0.2379 0.7027 0.0000 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 Mg Mg3 4 0.0881 0.3509 0.5000 1 Mg Mg4 4 0.2072 0.0625 0.5000 1 Cd Cd5 4 0.0388 0.7999 0.5000 1 ]
agm002031563
AgIZn2
data_[Zn4Ag2I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1366] _cell_length_b [4.5999] _cell_length_c [12.1765] _cell_angle_alpha [95.3585] _cell_angle_beta [90.2418] _cell_angle_gamma [115.6634] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Zn2AgI] _chemical_formula_sum '[Zn4 Ag2 I2]' _cell_volume [207.6703] _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 [ Zn Zn0 1 0.1318 0.1005 0.6188 1 Zn Zn1 1 0.4545 0.7367 0.6699 1 Zn Zn2 1 0.8596 0.4732 0.5309 1 Zn Zn3 1 0.9437 0.9761 0.4193 1 Ag Ag4 1 0.0650 0.0108 0.8497 1 Ag Ag5 1 0.7536 0.3668 0.7439 1 I I6 1 0.4181 0.9118 0.2761 1 I I7 1 0.7466 0.4404 0.9792 1 ]
agm004934609
I2K6OTe
data_[K12Te2I4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [7.9516] _cell_length_b [11.7836] _cell_length_c [9.1589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [K6TeI2O] _chemical_formula_sum '[K12 Te2 I4 O2]' _cell_volume [858.1704] _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 0.2249 0.2047 1 K K1 4 0.2286 0.0000 0.9833 1 K K2 4 0.2476 0.5000 0.6091 1 Te Te3 2 0.0000 0.5000 0.3097 1 I I4 4 0.0000 0.2862 0.8234 1 O O5 2 0.0000 0.0000 0.2041 1 ]
agm001421712
Cr2HfNiPd
data_[Hf1Cr2Ni1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2128] _cell_length_b [4.2128] _cell_length_c [4.6275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCr2NiPd] _chemical_formula_sum '[Hf1 Cr2 Ni1 Pd1]' _cell_volume [82.1269] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
agm002859668
IrNNb2
data_[Nb8Ir4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [5.3238] _cell_length_b [5.3238] _cell_length_c [10.0616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nb2IrN] _chemical_formula_sum '[Nb8 Ir4 N4]' _cell_volume [285.1721] _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 8 0.1749 0.2500 0.6250 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm004651649
Dy3MgNd2Sm6
data_[Nd4Sm12Dy6Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2108] _cell_length_b [10.7658] _cell_length_c [11.8613] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Sm6Dy3Mg] _chemical_formula_sum '[Nd4 Sm12 Dy6 Mg2]' _cell_volume [780.7848] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.3331 0.0000 1 Sm Sm1 8 0.2488 0.1654 0.2518 1 Sm Sm2 4 0.2479 0.0000 0.7471 1 Dy Dy3 4 0.0000 0.1660 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 ]
agm002225430
NaRu3Si2
data_[Na4Si8Ru12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.0627] _cell_length_b [9.6081] _cell_length_c [5.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaSi2Ru3] _chemical_formula_sum '[Na4 Si8 Ru12]' _cell_volume [383.8147] _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 0.0000 0.0000 0.5188 1 Na Na1 2 0.0000 0.5000 0.0352 1 Si Si2 4 0.0000 0.1905 0.9126 1 Si Si3 4 0.0000 0.3513 0.5292 1 Ru Ru4 8 0.2119 0.2345 0.2488 1 Ru Ru5 4 0.2156 0.0000 0.0422 1 ]
agm001775943
CoPS2Zr
data_[Zr1Co1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4277] _cell_length_b [4.4277] _cell_length_c [4.2830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCoPS2] _chemical_formula_sum '[Zr1 Co1 P1 S2]' _cell_volume [83.9663] _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 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
agm003752479
AcPdSn4
data_[Ac1Sn4Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0739] _cell_length_b [4.0325] _cell_length_c [9.8696] _cell_angle_alpha [90.0000] _cell_angle_beta [94.2472] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcSn4Pd] _chemical_formula_sum '[Ac1 Sn4 Pd1]' _cell_volume [161.6923] _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 0.0000 0.0000 1 Sn Sn1 2 0.0761 0.5000 0.2215 1 Sn Sn2 2 0.3862 0.0000 0.6381 1 Pd Pd3 1 0.0000 0.5000 0.5000 1 ]
agm001296047
CdPrPtY
data_[Pr4Y4Cd4Pt4] 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 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3613] _cell_length_b [7.3613] _cell_length_c [7.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrYCdPt] _chemical_formula_sum '[Pr4 Y4 Cd4 Pt4]' _cell_volume [398.9022] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Y Y1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm005609189
Nd8Pm2Pr3
data_[Pm4Pr6Nd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4245] _cell_length_b [11.9766] _cell_length_c [6.2917] _cell_angle_alpha [90.0000] _cell_angle_beta [113.4689] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Pr3Nd8] _chemical_formula_sum '[Pm4 Pr6 Nd16]' _cell_volume [927.8843] _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 4 0.0000 0.2417 0.0000 1 Pm Pm1 4 0.2115 0.5000 0.3499 1 Pr Pr2 2 0.0000 0.0000 0.5000 1 Nd Nd3 8 0.1737 0.2566 0.6757 1 Nd Nd4 4 0.0546 0.5000 0.7821 1 Nd Nd5 4 0.1552 0.0000 0.0515 1 ]
agm004585302
Cr2K2Se6U
data_[K4U2Cr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.5981] _cell_length_b [11.5559] _cell_length_c [8.1737] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2U(CrSe3)2] _chemical_formula_sum '[K4 U2 Cr4 Se12]' _cell_volume [602.6308] _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 0.1616 0.0000 1 U U1 2 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.3330 0.5000 1 Se Se3 8 0.2370 0.1783 0.6872 1 Se Se4 4 0.1999 0.5000 0.6887 1 ]
agm001649293
BiPtRbZn2
data_[Rb1Zn2Bi1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0473] _cell_length_b [5.0473] _cell_length_c [5.5193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbZn2BiPt] _chemical_formula_sum '[Rb1 Zn2 Bi1 Pt1]' _cell_volume [140.6059] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm004183644
BaCr2Sb
data_[Ba1Cr2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8626] _cell_length_b [4.8626] _cell_length_c [4.5556] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaCr2Sb] _chemical_formula_sum '[Ba1 Cr2 Sb1]' _cell_volume [107.7165] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 ]
agm005954254
Ho8TmY3
data_[Y6Ho16Tm2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.6588] _cell_length_b [7.6588] _cell_length_c [15.3282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y3Ho8Tm] _chemical_formula_sum '[Y6 Ho16 Tm2]' _cell_volume [899.1238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.5000 1 Ho Ho2 16 0.2484 0.2484 0.8759 1 Tm Tm3 2 0.0000 0.0000 0.0000 1 ]
agm004910420
AgF8KTm2
data_[K1Tm2Ag1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8084] _cell_length_b [6.1177] _cell_length_c [7.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KTm2AgF8] _chemical_formula_sum '[K1 Tm2 Ag1 F8]' _cell_volume [176.9678] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Tm Tm1 2 0.5000 0.5000 0.2488 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 F F3 4 0.0000 0.2971 0.2457 1 F F4 2 0.5000 0.2938 0.0000 1 F F5 2 0.5000 0.2986 0.5000 1 ]
oqmd-8875174
AgEuFeSe3
data_[Eu4Fe4Ag4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Fe 1.8300 1.4000 0.8525 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9314] _cell_length_b [4.0438] _cell_length_c [9.9202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [EuFeAgSe3] _chemical_formula_sum '[Eu4 Fe4 Ag4 Se12]' _cell_volume [518.7491] _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 0.2340 0.7500 0.0644 1 Fe Fe1 4 0.0129 0.7500 0.3292 1 Ag Ag2 4 0.0056 0.2500 0.1002 1 Se Se3 4 0.0910 0.7500 0.5601 1 Se Se4 4 0.1244 0.2500 0.8557 1 Se Se5 4 0.1510 0.2500 0.2772 1 ]
agm004471762
Br6Cs2SbV
data_[Cs4V2Sb2Br12] 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 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 [7.8168] _cell_length_b [7.8168] _cell_length_c [11.8891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2VSbBr6] _chemical_formula_sum '[Cs4 V2 Sb2 Br12]' _cell_volume [726.4601] _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 0.5000 0.2500 1 V V1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Br Br3 8 0.2427 0.2427 0.5000 1 Br Br4 4 0.0000 0.0000 0.2806 1 ]
agm001442712
CaHfMn2Y
data_[Ca1Y1Hf1Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5406] _cell_length_b [4.5406] _cell_length_c [4.8954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaYHfMn2] _chemical_formula_sum '[Ca1 Y1 Hf1 Mn2]' _cell_volume [100.9271] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 Mn Mn3 2 0.0000 0.5000 0.0000 1 ]
oqmd-4120644
NiPr
data_[Pr2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.8354] _cell_length_b [3.5067] _cell_length_c [5.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [PrNi] _chemical_formula_sum '[Pr2 Ni2]' _cell_volume [87.2959] _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 0.2500 0.5000 0.2603 1 Ni Ni1 2 0.2500 0.0000 0.8039 1 ]
agm004566349
Cl2HfI4Tl2
data_[Hf2Tl4I8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3370] _cell_length_b [8.2013] _cell_length_c [8.0689] _cell_angle_alpha [90.0000] _cell_angle_beta [126.7378] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfTl2(I2Cl)2] _chemical_formula_sum '[Hf2 Tl4 I8 Cl4]' _cell_volume [707.2834] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2421 0.0000 0.2328 1 I I2 8 0.0436 0.7520 0.7890 1 Cl Cl3 4 0.2197 0.0000 0.6450 1 ]
agm006042136
CeIr6Y8
data_[Ce3Y24Ir18] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.2740] _cell_length_b [8.2740] _cell_length_c [18.2196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce(Y4Ir3)2] _chemical_formula_sum '[Ce3 Y24 Ir18]' _cell_volume [1080.2043] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Y Y1 18 0.0078 0.3241 0.2204 1 Y Y2 6 0.0000 0.0000 0.3381 1 Ir Ir3 18 0.0019 0.3244 0.0552 1 ]
agm004523407
Ga4IrNi3Y2
data_[Y2Ga4Ni3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0791] _cell_length_b [4.0791] _cell_length_c [10.1061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Ga4Ni3Ir] _chemical_formula_sum '[Y2 Ga4 Ni3 Ir1]' _cell_volume [168.1580] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7515 1 Ga Ga1 2 0.0000 0.5000 0.3627 1 Ga Ga2 1 0.0000 0.0000 0.0000 1 Ga Ga3 1 0.5000 0.5000 0.0000 1 Ni Ni4 2 0.0000 0.5000 0.1297 1 Ni Ni5 1 0.0000 0.0000 0.5000 1 Ir Ir6 1 0.5000 0.5000 0.5000 1 ]
agm001719702
FN2NbO
data_[Nb1N2O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6347] _cell_length_b [3.6347] _cell_length_c [3.4974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbN2OF] _chemical_formula_sum '[Nb1 N2 O1 F1]' _cell_volume [46.2058] _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 N N1 2 0.0000 0.5000 0.0000 1 O O2 1 0.0000 0.0000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm003003992
Mo2Ni2Re
data_[Re2Ni4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.5588] _cell_length_b [6.5588] _cell_length_c [3.1905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Re(NiMo)2] _chemical_formula_sum '[Re2 Ni4 Mo4]' _cell_volume [137.2458] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.1236 0.3764 0.0000 1 Mo Mo2 4 0.1774 0.6774 0.5000 1 ]
agm2000110389
BrOV
data_[V2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.4680] _cell_length_b [3.8576] _cell_length_c [20.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [VBrO] _chemical_formula_sum '[V2 Br2 O2]' _cell_volume [275.6171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.5444 1 Br Br1 2 0.0000 0.5000 0.3640 1 O O2 2 0.0000 0.5000 0.5162 1 ]
agm005469746
FeIrTa4
data_[Ta16Fe4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5129] _cell_length_b [7.5129] _cell_length_c [7.5129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4FeIr] _chemical_formula_sum '[Ta16 Fe4 Ir4]' _cell_volume [424.0630] _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 16 0.1249 0.1249 0.3751 1 Fe Fe1 4 0.2500 0.2500 0.7500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm006132263
Pt6Pu5Tb
data_[Tb2Pu10Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pu 1.2800 1.7500 0.9675 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9560] _cell_length_b [7.0221] _cell_length_c [14.9077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [TbPu5Pt6] _chemical_formula_sum '[Tb2 Pu10 Pt12]' _cell_volume [518.8066] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.3374 1 Pu Pu2 4 0.0000 0.5000 0.3265 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Pt Pt4 8 0.0000 0.2432 0.1633 1 Pt Pt5 4 0.0000 0.2656 0.5000 1 ]
agm003824828
Cl2CuNi
data_[Cu1Ni1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3388] _cell_length_b [3.3668] _cell_length_c [6.9900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuNiCl2] _chemical_formula_sum '[Cu1 Ni1 Cl2]' _cell_volume [78.5761] _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 [ Cu Cu0 1 0.5000 0.5000 0.0000 1 Ni Ni1 1 0.0000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.0000 0.5000 1 ]
agm003660114
Pb4PrS5
data_[Pr2Pb8S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.5397] _cell_length_b [9.5397] _cell_length_c [5.9859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [PrPb4S5] _chemical_formula_sum '[Pr2 Pb8 S10]' _cell_volume [544.7571] _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 Pb Pb1 8 0.1036 0.3025 0.5000 1 S S2 8 0.0999 0.2840 0.0000 1 S S3 2 0.0000 0.0000 0.5000 1 ]
agm003360461
Pm2Tb5Tl4
data_[Tb10Pm4Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.7419] _cell_length_b [8.9738] _cell_length_c [21.0425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb5(PmTl2)2] _chemical_formula_sum '[Tb10 Pm4 Tl8]' _cell_volume [706.5859] _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 0.0000 0.2963 0.3470 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Pm Pm2 4 0.0000 0.5000 0.0820 1 Tl Tl3 4 0.0000 0.2293 0.5000 1 Tl Tl4 4 0.0000 0.5000 0.2262 1 ]
oqmd-9727401
CrTa4Te4
data_[Ta16Cr4Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [10.7952] _cell_length_b [18.7676] _cell_length_c [4.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Ta4CrTe4] _chemical_formula_sum '[Ta16 Cr4 Te16]' _cell_volume [980.7702] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0655 0.1194 0.5000 1 Ta Ta1 4 0.1009 0.8890 0.0000 1 Ta Ta2 4 0.1938 0.0583 0.0000 1 Ta Ta3 4 0.2087 0.9626 0.5000 1 Cr Cr4 4 0.0000 0.0000 0.2500 1 Te Te5 4 0.1102 0.2034 0.0000 1 Te Te6 4 0.1462 0.4357 0.0000 1 Te Te7 4 0.1706 0.5989 0.5000 1 Te Te8 4 0.1710 0.8117 0.5000 1 ]
agm002876290
P2PtY
data_[Y4P8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3798] _cell_length_b [4.3798] _cell_length_c [16.7372] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [YP2Pt] _chemical_formula_sum '[Y4 P8 Pt4]' _cell_volume [321.0585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 P P1 8 0.1204 0.2500 0.1250 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
agm005202447
OPaSnZn
data_[Pa2Zn2Sn2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0537] _cell_length_b [4.0537] _cell_length_c [9.2820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaZnSnO] _chemical_formula_sum '[Pa2 Zn2 Sn2 O2]' _cell_volume [152.5270] _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 2 0.0000 0.5000 0.3658 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Sn Sn2 2 0.0000 0.5000 0.8019 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm004439846
LiRhRu2
data_[Li2Ru4Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6384] _cell_length_b [3.6384] _cell_length_c [8.0859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [LiRu2Rh] _chemical_formula_sum '[Li2 Ru4 Rh2]' _cell_volume [107.0401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.5000 0.2500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
agm002656139
Ca2LaY
data_[Ca8La4Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4364] _cell_length_b [8.4364] _cell_length_c [8.4364] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2LaY] _chemical_formula_sum '[Ca8 La4 Y4]' _cell_volume [600.4460] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.5000 1 Y Y2 4 0.0000 0.0000 0.0000 1 ]
agm005486608
As3Zn4
data_[Zn4As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.7427] _cell_length_b [5.7427] _cell_length_c [4.7627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Zn4As3] _chemical_formula_sum '[Zn4 As3]' _cell_volume [136.0232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.2536 1 Zn Zn1 2 0.3333 0.6667 0.5000 1 As As2 3 0.0000 0.5000 0.0000 1 ]
agm001276907
AcBSi
data_[Ac1Si1B1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6724] _cell_length_b [3.6724] _cell_length_c [4.8468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AcSiB] _chemical_formula_sum '[Ac1 Si1 B1]' _cell_volume [56.6094] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5000 1 Si Si1 1 0.6667 0.3333 0.0000 1 B B2 1 0.3333 0.6667 0.0000 1 ]
agm005538362
Pm7Tm5
data_[Pm14Tm10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6279] _cell_length_b [3.6069] _cell_length_c [13.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0832] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm7Tm5] _chemical_formula_sum '[Pm14 Tm10]' _cell_volume [779.8543] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0285 0.0000 0.7498 1 Pm Pm1 4 0.1394 0.5000 0.2514 1 Pm Pm2 4 0.1675 0.5000 0.0039 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Tm Tm4 4 0.1682 0.0000 0.5022 1 Tm Tm5 4 0.1942 0.5000 0.7474 1 Tm Tm6 2 0.0000 0.0000 0.0000 1 ]
oqmd-4143484
ErNp
data_[Er1Np1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2760] _cell_length_b [3.2760] _cell_length_c [5.7234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ErNp] _chemical_formula_sum '[Er1 Np1]' _cell_volume [53.1947] _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 0.3333 0.6667 0.5000 1 Np Np1 1 0.0000 0.0000 0.0000 1 ]
agm001001816
BePtTi
data_[Ti8Be8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.2698] _cell_length_b [10.1033] _cell_length_c [6.1760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [TiBePt] _chemical_formula_sum '[Ti8 Be8 Pt8]' _cell_volume [328.8253] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0000 0.1835 0.5771 1 Be Be1 8 0.0000 0.0936 0.9368 1 Pt Pt2 8 0.2500 0.0654 0.2500 1 ]
agm001247753
B2BeFe
data_[Be1Fe1B2] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0688] _cell_length_b [3.0688] _cell_length_c [3.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeFeB2] _chemical_formula_sum '[Be1 Fe1 B2]' _cell_volume [28.4641] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 B B2 2 0.0000 0.5000 0.0000 1 ]
agm003455799
Nd4PmTe2
data_[Pm2Nd8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6631] _cell_length_b [5.6631] _cell_length_c [16.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm(Nd2Te)2] _chemical_formula_sum '[Pm2 Nd8 Te4]' _cell_volume [521.2926] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.1892 1 Nd Nd2 4 0.0000 0.5000 0.0000 1 Te Te3 4 0.0000 0.0000 0.3761 1 ]
agm002631680
AgI2Pt
data_[Ag4Pt4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3493] _cell_length_b [7.3493] _cell_length_c [7.3493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgPtI2] _chemical_formula_sum '[Ag4 Pt4 I8]' _cell_volume [396.9516] _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 [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Pt Pt1 4 0.0000 0.0000 0.5000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
agm005708464
Bi8Pr4Rh3
data_[Pr4Bi8Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6545] _cell_length_b [4.6545] _cell_length_c [19.5320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr4Bi8Rh3] _chemical_formula_sum '[Pr4 Bi8 Rh3]' _cell_volume [423.1497] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.1124 1 Pr Pr1 2 0.0000 0.5000 0.6160 1 Bi Bi2 2 0.0000 0.0000 0.2478 1 Bi Bi3 2 0.0000 0.5000 0.4207 1 Bi Bi4 2 0.0000 0.5000 0.9286 1 Bi Bi5 2 0.5000 0.5000 0.2475 1 Rh Rh6 1 0.0000 0.0000 0.0000 1 Rh Rh7 1 0.0000 0.0000 0.5000 1 Rh Rh8 1 0.5000 0.5000 0.5000 1 ]
agm002810328
AuCa2Hf
data_[Ca8Hf4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.6996] _cell_length_b [8.6996] _cell_length_c [5.9881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ca2HfAu] _chemical_formula_sum '[Ca8 Hf4 Au4]' _cell_volume [453.2029] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.1928 0.7500 0.1250 1 Hf Hf1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
oqmd-4141284
CaTi
data_[Ca1Ti1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.2776] _cell_length_b [3.2776] _cell_length_c [5.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [CaTi] _chemical_formula_sum '[Ca1 Ti1]' _cell_volume [51.2371] _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 0.3333 0.6667 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 ]
mp-1246770
MgS8V4
data_[Mg4V16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.8727] _cell_length_b [9.8727] _cell_length_c [9.8727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Mg(VS2)4] _chemical_formula_sum '[Mg4 V16 S32]' _cell_volume [962.2836] _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 0.2500 0.2500 0.2500 1 V V1 16 0.1399 0.1399 0.8601 1 S S2 16 0.1105 0.1105 0.1105 1 S S3 16 0.1242 0.1242 0.6242 1 ]
agm001647346
MgOScTi2
data_[Mg1Sc1Ti2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1958] _cell_length_b [4.1958] _cell_length_c [4.4340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgScTi2O] _chemical_formula_sum '[Mg1 Sc1 Ti2 O1]' _cell_volume [78.0590] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Ti Ti2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm002023533
CdRbSi
data_[Rb2Cd2Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [3.9733] _cell_length_b [5.8409] _cell_length_c [8.5073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [RbCdSi] _chemical_formula_sum '[Rb2 Cd2 Si2]' _cell_volume [197.4340] _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 0.2500 0.5000 0.2276 1 Cd Cd1 2 0.2500 0.0000 0.6182 1 Si Si2 2 0.2500 0.0000 0.9265 1 ]
agm005050516
NaO4PbW
data_[Na2Pb2W2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.4456] _cell_length_b [6.0397] _cell_length_c [7.5202] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaPbWO4] _chemical_formula_sum '[Na2 Pb2 W2 O8]' _cell_volume [275.5477] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3082 0.2500 0.5456 1 Pb Pb1 2 0.4771 0.2500 0.0869 1 W W2 2 0.1406 0.7500 0.3368 1 O O3 4 0.2951 0.5096 0.3057 1 O O4 2 0.1422 0.7500 0.5782 1 O O5 2 0.1492 0.2500 0.8156 1 ]
mp-861683
AsH4Mn3O8
data_[Mn12As4H16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6257] _cell_length_b [13.3438] _cell_length_c [5.4393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mn3As(HO2)4] _chemical_formula_sum '[Mn12 As4 H16 O32]' _cell_volume [698.6363] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.0219 0.1297 0.4833 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 As As2 4 0.1519 0.7500 0.0254 1 H H3 8 0.1715 0.1352 0.0467 1 H H4 8 0.2006 0.5225 0.6934 1 O O5 8 0.0908 0.6441 0.1727 1 O O6 8 0.0992 0.5052 0.6864 1 O O7 8 0.1438 0.0816 0.1588 1 O O8 4 0.0998 0.7500 0.7197 1 O O9 4 0.1683 0.2500 0.5546 1 ]
agm003572615
AuGa6Hf3
data_[Hf18Ga36Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8759] _cell_length_b [9.8759] _cell_length_c [13.4371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Hf3Ga6Au] _chemical_formula_sum '[Hf18 Ga36 Au6]' _cell_volume [1134.9756] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 18 0.0250 0.5378 0.2955 1 Ga Ga1 18 0.0013 0.5345 0.0891 1 Ga Ga2 18 0.0562 0.1977 0.8401 1 Au Au3 3 -0.0000 0.0000 0.5000 1 Au Au4 3 0.0000 0.0000 0.0000 1 ]
oqmd-4613217
CoInS3Tb
data_[Tb4In4Co4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8610] _cell_length_b [13.7191] _cell_length_c [10.4287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbInCoS3] _chemical_formula_sum '[Tb4 In4 Co4 S12]' _cell_volume [552.4100] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.5000 0.0000 1 In In1 4 0.0000 0.2522 0.7500 1 Co Co2 4 0.0000 0.0242 0.2500 1 S S3 8 0.0000 0.1273 0.0804 1 S S4 4 0.0000 0.4321 0.2500 1 ]
agm005781378
BiCs5O
data_[Cs10Bi2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.3835] _cell_length_b [8.3046] _cell_length_c [13.0420] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cs5BiO] _chemical_formula_sum '[Cs10 Bi2 O2]' _cell_volume [691.3890] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.0000 0.2484 0.8573 1 Cs Cs1 2 0.0000 0.5000 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm005120467
CeIrZr2
data_[Ce3Zr6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4001] _cell_length_b [4.4001] _cell_length_c [17.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CeZr2Ir] _chemical_formula_sum '[Ce3 Zr6 Ir3]' _cell_volume [299.9650] _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 [ Ce Ce0 3 0.0000 0.0000 0.4921 1 Zr Zr1 3 0.0000 0.0000 0.0551 1 Zr Zr2 3 0.0000 0.0000 0.2785 1 Ir Ir3 3 0.0000 0.0000 0.6743 1 ]