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agm004906449
Fe2O8PbU
data_[U2Fe4Pb2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.6849] _cell_length_b [7.0680] _cell_length_c [6.4734] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [UFe2PbO8] _chemical_formula_sum '[U2 Fe4 Pb2 O16]' _cell_volume [305.8619] _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 [ U U0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2517 1 Pb Pb2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0000 0.2009 0.2344 1 O O4 4 0.1778 0.5000 0.5000 1 O O5 4 0.1842 0.5000 0.0000 1 ]
oqmd-6724695
Cu2La2O2SeTe
data_[La2Cu2Te1Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1205] _cell_length_b [4.1205] _cell_length_c [9.0156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [La2Cu2TeSeO2] _chemical_formula_sum '[La2 Cu2 Te1 Se1 O2]' _cell_volume [153.0699] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.8761 1 La La1 1 0.5000 0.5000 0.1437 1 Cu Cu2 2 0.0000 0.5000 0.4848 1 Te Te3 1 0.5000 0.5000 0.6695 1 Se Se4 1 0.0000 0.0000 0.3237 1 O O5 2 0.0000 0.5000 0.0088 1 ]
agm005840237
Al2AuPt9
data_[Al2Pt9Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9441] _cell_length_b [3.9441] _cell_length_c [11.9346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2Pt9Au] _chemical_formula_sum '[Al2 Pt9 Au1]' _cell_volume [185.6583] _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 2 0.0000 0.0000 0.3325 1 Pt Pt1 4 0.0000 0.5000 0.1773 1 Pt Pt2 2 0.0000 0.5000 0.5000 1 Pt Pt3 2 0.5000 0.5000 0.3395 1 Pt Pt4 1 0.5000 0.5000 0.0000 1 Au Au5 1 0.0000 0.0000 0.0000 1 ]
agm005842278
Hg2NaPd4
data_[Na2Hg4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9379] _cell_length_b [4.9191] _cell_length_c [5.1165] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7644] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na(HgPd2)2] _chemical_formula_sum '[Na2 Hg4 Pd8]' _cell_volume [266.2038] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Hg Hg1 4 0.1471 0.5000 0.5846 1 Pd Pd2 4 0.2393 0.0000 0.8529 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.0000 1 ]
agm005636525
Ac2AgAu3
data_[Ac4Ag2Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2860] _cell_length_b [4.2939] _cell_length_c [18.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ac2AgAu3] _chemical_formula_sum '[Ac4 Ag2 Au6]' _cell_volume [331.3147] _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 0.1257 1 Ac Ac1 2 0.0000 0.5000 0.8698 1 Ag Ag2 2 0.0000 0.5000 0.4542 1 Au Au3 2 0.0000 0.0000 0.5475 1 Au Au4 2 0.0000 0.0000 0.7027 1 Au Au5 2 0.0000 0.5000 0.3003 1 ]
oqmd-9068105
CoN3Pr2
data_[Pr4Co2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6368] _cell_length_b [3.6507] _cell_length_c [12.6912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr2CoN3] _chemical_formula_sum '[Pr4 Co2 N6]' _cell_volume [168.4965] _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 0.0000 0.3521 1 Co Co1 2 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.1605 1 N N3 2 0.0000 0.5000 0.5000 1 ]
agm2000046119
O3Y2
data_[Y6O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [14.8196] _cell_length_b [14.8196] _cell_length_c [15.0012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Y2O3] _chemical_formula_sum '[Y6 O9]' _cell_volume [2853.1863] _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 [ Y Y0 6 0.1625 0.5743 0.5000 1 O O1 6 0.2509 0.7365 0.5000 1 O O2 3 0.0000 0.4874 0.5000 1 ]
agm005798121
CdHoSm14
data_[Sm14Ho1Cd1] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1571] _cell_length_b [7.1571] _cell_length_c [10.1897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sm14HoCd] _chemical_formula_sum '[Sm14 Ho1 Cd1]' _cell_volume [521.9626] _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 [ Sm Sm0 8 0.2494 0.2494 0.2460 1 Sm Sm1 2 0.0000 0.5000 0.0000 1 Sm Sm2 2 0.0000 0.5000 0.5000 1 Sm Sm3 1 0.0000 0.0000 0.5000 1 Sm Sm4 1 0.5000 0.5000 0.5000 1 Ho Ho5 1 0.5000 0.5000 0.0000 1 Cd Cd6 1 0.0000 0.0000 0.0000 1 ]
agm004442673
HI
data_[H6I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.7678] _cell_length_b [5.8815] _cell_length_c [9.7530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HI] _chemical_formula_sum '[H6 I6]' _cell_volume [445.5758] _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 [ H H0 4 0.1510 0.2658 0.7077 1 H H1 2 0.0000 0.9278 0.3167 1 I I2 4 0.2456 0.9562 0.3333 1 I I3 2 0.0000 0.4507 0.6034 1 ]
oqmd-4494770
Be2Ir2Y
data_[Y2Be4Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9712] _cell_length_b [3.9712] _cell_length_c [9.6409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Y(BeIr)2] _chemical_formula_sum '[Y2 Be4 Ir4]' _cell_volume [152.0387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Be Be1 4 0.0000 0.5000 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.3665 1 ]
agm003815485
Fe2Mn
data_[Mn1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [2.4643] _cell_length_b [2.4643] _cell_length_c [6.0887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [MnFe2] _chemical_formula_sum '[Mn1 Fe2]' _cell_volume [32.0226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.3333 0.6667 0.6692 1 ]
agm005124644
HfMgTb2
data_[Tb6Hf3Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.3629] _cell_length_b [3.3629] _cell_length_c [33.4464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Tb2HfMg] _chemical_formula_sum '[Tb6 Hf3 Mg3]' _cell_volume [327.5762] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0790 1 Tb Tb1 3 0.0000 0.0000 0.2544 1 Hf Hf2 3 0.0000 0.0000 0.6667 1 Mg Mg3 3 0.0000 0.0000 0.4999 1 ]
agm002190041
PdPr2Tc
data_[Pr8Tc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1860] _cell_length_b [7.1860] _cell_length_c [7.1860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pr2TcPd] _chemical_formula_sum '[Pr8 Tc4 Pd4]' _cell_volume [371.0722] _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 8 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 ]
agm005740242
Be10Ni2Sc
data_[Sc4Be40Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [4.4836] _cell_length_b [10.5467] _cell_length_c [10.7199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sc(Be5Ni)2] _chemical_formula_sum '[Sc4 Be40 Ni8]' _cell_volume [506.9093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Be Be1 16 0.0000 0.1118 0.3903 1 Be Be2 16 0.0000 0.1749 0.1765 1 Be Be3 8 0.2500 0.2500 0.0000 1 Ni Ni4 8 0.2500 0.0000 0.2500 1 ]
agm002552216
NbSnTc3
data_[Nb1Tc3Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7415] _cell_length_b [4.7415] _cell_length_c [4.7415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbTc3Sn] _chemical_formula_sum '[Nb1 Tc3 Sn1]' _cell_volume [106.5987] _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 Tc Tc1 3 0.0000 0.0000 0.5000 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 ]
agm004050339
AuLiRu
data_[Li4Ru4Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [2.9203] _cell_length_b [4.5169] _cell_length_c [13.9141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [LiRuAu] _chemical_formula_sum '[Li4 Ru4 Au4]' _cell_volume [183.5334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.6679 1 Ru Ru1 4 0.0000 0.0000 0.3261 1 Au Au2 4 0.0000 0.0000 0.0059 1 ]
agm001334421
LiNpSnZn
data_[Li4Np4Zn4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Np 1.3600 1.7500 1.0000 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0793] _cell_length_b [7.0793] _cell_length_c [7.0793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNpZnSn] _chemical_formula_sum '[Li4 Np4 Zn4 Sn4]' _cell_volume [354.7953] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Np Np1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]
agm002845836
LiRhSi2
data_[Li4Si8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6423] _cell_length_b [3.6423] _cell_length_c [16.9333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiSi2Rh] _chemical_formula_sum '[Li4 Si8 Rh4]' _cell_volume [224.6490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.2373 0.2500 0.6250 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm003155938
GdIrU
data_[Gd2U2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 U 1.3800 1.7500 0.9913 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.5621] _cell_length_b [3.5621] _cell_length_c [10.7720] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [GdUIr] _chemical_formula_sum '[Gd2 U2 Ir2]' _cell_volume [136.6782] _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 [ Gd Gd0 2 0.0000 0.0000 0.0041 1 U U1 2 0.0000 0.0000 0.3018 1 Ir Ir2 2 0.0000 0.0000 0.6940 1 ]
agm002922355
Cs2GaPb2
data_[Cs4Ga2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4637] _cell_length_b [4.4637] _cell_length_c [24.2451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2GaPb2] _chemical_formula_sum '[Cs4 Ga2 Pb4]' _cell_volume [483.0657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.3992 1 Ga Ga1 2 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.5000 0.2500 1 ]
agm003561139
AcBi4Pm3
data_[Ac2Pm6Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.3226] _cell_length_b [13.1693] _cell_length_c [4.6580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AcPm3Bi4] _chemical_formula_sum '[Ac2 Pm6 Bi8]' _cell_volume [571.8800] _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 0.5000 1 Pm Pm1 4 0.2500 0.2500 0.0000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Bi Bi3 4 0.0000 0.2553 0.5000 1 Bi Bi4 4 0.2390 0.5000 0.0000 1 ]
oqmd-1992950
HfO3Tl
data_[Hf6Tl6O18] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.6112] _cell_length_b [5.6112] _cell_length_c [16.2161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [HfTlO3] _chemical_formula_sum '[Hf6 Tl6 O18]' _cell_volume [442.1712] _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 6 0.0000 0.0000 0.3433 1 Tl Tl1 6 0.0000 0.0000 0.1326 1 O O2 18 0.0122 0.3915 0.9294 1 ]
agm005504117
CMn2
data_[Mn18C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6390] _cell_length_b [2.6390] _cell_length_c [40.3488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2C] _chemical_formula_sum '[Mn18 C9]' _cell_volume [243.3497] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.1368 1 Mn Mn1 6 0.0000 0.0000 0.3580 1 Mn Mn2 6 0.0000 0.0000 0.4211 1 C C3 6 0.0000 0.0000 0.0569 1 C C4 3 0.0000 0.0000 0.5000 1 ]
agm001531949
AgCd2GaPt
data_[Cd2Ga1Ag1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2303] _cell_length_b [5.2303] _cell_length_c [4.7551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2GaAgPt] _chemical_formula_sum '[Cd2 Ga1 Ag1 Pt1]' _cell_volume [130.0806] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.5000 0.0000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm005927422
Er3Tm12Zr
data_[Er3Tm12Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9101] _cell_length_b [4.9101] _cell_length_c [19.5867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Er3Tm12Zr] _chemical_formula_sum '[Er3 Tm12 Zr1]' _cell_volume [472.2199] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2482 1 Er Er1 1 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.5000 0.1183 1 Tm Tm3 4 0.0000 0.5000 0.3733 1 Tm Tm4 2 0.5000 0.5000 0.2476 1 Tm Tm5 1 0.5000 0.5000 0.0000 1 Tm Tm6 1 0.5000 0.5000 0.5000 1 Zr Zr7 1 0.0000 0.0000 0.0000 1 ]
agm003020596
AuPb2Sr2
data_[Sr4Pb4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.9568] _cell_length_b [7.9568] _cell_length_c [5.1174] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2Pb2Au] _chemical_formula_sum '[Sr4 Pb4 Au2]' _cell_volume [323.9858] _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 0.1659 0.6659 0.5000 1 Pb Pb1 4 0.1434 0.3566 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
mp-760050
FeLi7O60Sc9Si20
data_[Li14Sc18Fe2Si40O120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [20.3997] _cell_length_b [9.0456] _cell_length_c [12.9084] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1618] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li7Sc9Fe(SiO3)20] _chemical_formula_sum '[Li14 Sc18 Fe2 Si40 O120]' _cell_volume [2287.8060] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1000 0.7036 0.9000 1 Li Li1 4 0.1995 0.1959 0.7986 1 Li Li2 4 0.1997 0.2043 0.3021 1 Li Li3 2 0.0000 0.2062 0.5000 1 Sc Sc4 4 0.0974 0.0602 0.9007 1 Sc Sc5 4 0.0979 0.3520 0.3996 1 Sc Sc6 4 0.1976 0.5622 0.3018 1 Sc Sc7 4 0.1997 0.8462 0.7991 1 Sc Sc8 2 0.0000 0.8462 0.0000 1 Fe Fe9 2 0.0000 0.5608 0.5000 1 Si Si10 4 0.0344 0.5312 0.1645 1 Si Si11 4 0.0366 0.8598 0.6662 1 Si Si12 4 0.0651 0.0296 0.2364 1 Si Si13 4 0.0655 0.3639 0.7325 1 Si Si14 4 0.1363 0.0365 0.5664 1 Si Si15 4 0.1372 0.3641 0.0693 1 Si Si16 4 0.1618 0.5401 0.6317 1 Si Si17 4 0.1653 0.8648 0.1327 1 Si Si18 4 0.2365 0.5407 0.9693 1 Si Si19 4 0.2378 0.8665 0.4701 1 O O20 4 0.0059 0.0218 0.1201 1 O O21 4 0.0069 0.6931 0.1186 1 O O22 4 0.0071 0.3679 0.6140 1 O O23 4 0.0180 0.6928 0.6219 1 O O24 4 0.0327 0.9444 0.3245 1 O O25 4 0.0334 0.4438 0.8221 1 O O26 4 0.0679 0.9487 0.5790 1 O O27 4 0.0680 0.4504 0.0765 1 O O28 4 0.0904 0.1927 0.2834 1 O O29 4 0.0926 0.2010 0.7769 1 O O30 4 0.0938 0.5251 0.2806 1 O O31 4 0.0940 0.8648 0.7852 1 O O32 4 0.1008 0.5281 0.5173 1 O O33 4 0.1059 0.8648 0.0156 1 O O34 4 0.1074 0.1974 0.5195 1 O O35 4 0.1179 0.1975 0.0262 1 O O36 4 0.1335 0.4544 0.7236 1 O O37 4 0.1342 0.9477 0.2226 1 O O38 4 0.1687 0.4499 0.9815 1 O O39 4 0.1699 0.9543 0.4794 1 O O40 4 0.1909 0.7015 0.6766 1 O O41 4 0.1933 0.7034 0.1786 1 O O42 4 0.1946 0.0356 0.6844 1 O O43 4 0.1951 0.3685 0.1878 1 O O44 4 0.2033 0.3698 0.4121 1 O O45 4 0.2047 0.0366 0.9130 1 O O46 4 0.2073 0.7007 0.9217 1 O O47 4 0.2179 0.7004 0.4276 1 O O48 4 0.2297 0.4518 0.6172 1 O O49 4 0.2325 0.9552 0.1197 1 ]
agm001487209
CdHg2OsSb
data_[Cd1Hg2Sb1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2118] _cell_length_b [5.2118] _cell_length_c [5.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdHg2SbOs] _chemical_formula_sum '[Cd1 Hg2 Sb1 Os1]' _cell_volume [141.9555] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.5000 0.5000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
agm001940642
DySn2Tl
data_[Dy3Tl3Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9939] _cell_length_b [4.9939] _cell_length_c [24.1731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyTlSn2] _chemical_formula_sum '[Dy3 Tl3 Sn6]' _cell_volume [522.0810] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 -0.0000 -0.0000 0.5000 1 Tl Tl1 3 0.0000 0.0000 0.0000 1 Sn Sn2 6 0.0000 0.0000 0.1207 1 ]
agm2000007927
MnS
data_[Mn1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4027] _cell_length_b [4.8284] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [MnS] _chemical_formula_sum '[Mn1 S1]' _cell_volume [318.8671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.5000 1 S S1 1 0.5000 0.0000 0.5000 1 ]
agm001577051
CuTiW2Zn
data_[Ti1Zn1Cu1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5510] _cell_length_b [4.5510] _cell_length_c [4.7483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiZnCuW2] _chemical_formula_sum '[Ti1 Zn1 Cu1 W2]' _cell_volume [98.3460] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 W W3 2 0.0000 0.5000 0.0000 1 ]
agm005186386
CaDyHgZn
data_[Ca1Dy1Zn1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.7012] _cell_length_b [3.7012] _cell_length_c [7.3355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaDyZnHg] _chemical_formula_sum '[Ca1 Dy1 Zn1 Hg1]' _cell_volume [100.4873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.1147 1 Dy Dy1 1 0.5000 0.5000 0.5950 1 Zn Zn2 1 0.0000 0.0000 0.3754 1 Hg Hg3 1 0.0000 0.0000 0.8428 1 ]
agm003090104
BeLiTa
data_[Li2Ta2Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7953] _cell_length_b [2.7953] _cell_length_c [11.2810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiTaBe] _chemical_formula_sum '[Li2 Ta2 Be2]' _cell_volume [88.1457] _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 1 0.0000 0.0000 0.7873 1 Li Li1 1 0.5000 0.5000 0.9897 1 Ta Ta2 1 0.0000 0.0000 0.2007 1 Ta Ta3 1 0.0000 0.0000 0.5005 1 Be Be4 1 0.5000 0.5000 0.3466 1 Be Be5 1 0.5000 0.5000 0.6493 1 ]
agm002932897
Ir2Mn2Ni
data_[Mn4Ni2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7821] _cell_length_b [3.7821] _cell_length_c [9.9448] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2NiIr2] _chemical_formula_sum '[Mn4 Ni2 Ir4]' _cell_volume [142.2525] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.4042 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
agm001179301
Mg4TbTm
data_[Tb4Tm4Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5101] _cell_length_b [8.5101] _cell_length_c [8.5101] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbTmMg4] _chemical_formula_sum '[Tb4 Tm4 Mg16]' _cell_volume [616.3172] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.2500 0.2500 0.2500 1 Mg Mg2 16 0.1250 0.1250 0.6250 1 ]
oqmd-9918288
Au2CuErMg3Tm2
data_[Er2Tm4Mg6Cu2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9787] _cell_length_b [13.0834] _cell_length_c [7.5396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErTm2Mg3CuAu2] _chemical_formula_sum '[Er2 Tm4 Mg6 Cu2 Au4]' _cell_volume [392.4736] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.4106 1 Tm Tm1 4 0.0000 0.2053 0.7947 1 Mg Mg2 4 0.5000 0.1208 0.1207 1 Mg Mg3 2 0.5000 0.0000 0.7585 1 Cu Cu4 2 0.0000 0.0000 0.9993 1 Au Au5 4 0.5000 0.1673 0.5004 1 ]
oqmd-2389866
Mg3Pr
data_[Pr2Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.8523] _cell_length_b [6.8523] _cell_length_c [5.2415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PrMg3] _chemical_formula_sum '[Pr2 Mg6]' _cell_volume [213.1396] _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 0.3333 0.6667 0.7500 1 Mg Mg1 6 0.1615 0.3230 0.2500 1 ]
oqmd-9930032
CaFe4Ga2Nd2
data_[Ca2Nd4Ga4Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4648] _cell_length_b [4.1535] _cell_length_c [8.2358] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6101] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaNd2(GaFe2)2] _chemical_formula_sum '[Ca2 Nd4 Ga4 Fe8]' _cell_volume [350.6495] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.1226 0.5000 0.3710 1 Ga Ga2 4 0.1771 0.5000 0.7733 1 Fe Fe3 4 0.0860 0.0000 0.6239 1 Fe Fe4 4 0.2467 0.0000 0.9227 1 ]
agm005199804
NdPSTh
data_[Nd1Th1P1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 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 [4.1015] _cell_length_b [4.1015] _cell_length_c [5.7987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdThPS] _chemical_formula_sum '[Nd1 Th1 P1 S1]' _cell_volume [97.5477] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Th Th1 1 0.5000 0.5000 0.5000 1 P P2 1 0.5000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm005838418
CdNd2Tl4
data_[Nd4Tl8Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8316] _cell_length_b [5.8316] _cell_length_c [13.1017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2Tl4Cd] _chemical_formula_sum '[Nd4 Tl8 Cd2]' _cell_volume [445.5521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3574 1 Tl Tl1 4 0.0000 0.5000 0.0000 1 Tl Tl2 4 0.0000 0.5000 0.2500 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 ]
agm004011881
PRhZn
data_[Zn4P4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7588] _cell_length_b [5.7588] _cell_length_c [5.7588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnPRh] _chemical_formula_sum '[Zn4 P4 Rh4]' _cell_volume [190.9816] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.2500 0.2500 0.7500 1 ]
agm006079847
Cs4I7Sc
data_[Cs8Sc2I14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sc 1.3600 1.6000 0.8850 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.3106] _cell_length_b [5.7956] _cell_length_c [14.9781] _cell_angle_alpha [90.0000] _cell_angle_beta [128.7201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs4ScI7] _chemical_formula_sum '[Cs8 Sc2 I14]' _cell_volume [1375.5893] _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 0.1107 0.5000 0.7572 1 Cs Cs1 4 0.2261 0.5000 0.3540 1 Sc Sc2 2 0.0000 0.0000 0.0000 1 I I3 4 0.0423 0.0000 0.2129 1 I I4 4 0.1268 0.5000 0.5064 1 I I5 4 0.2252 0.5000 0.0989 1 I I6 2 0.0000 0.5000 0.0000 1 ]
agm005963453
La4PrTl3
data_[La12Pr3Tl9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6501] _cell_length_b [5.6501] _cell_length_c [28.6345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4PrTl3] _chemical_formula_sum '[La12 Pr3 Tl9]' _cell_volume [791.6505] _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 [ La La0 6 0.0000 0.0000 0.1349 1 La La1 6 0.0000 0.0000 0.3872 1 Pr Pr2 3 0.0000 0.0000 0.0000 1 Tl Tl3 6 0.0000 0.0000 0.7357 1 Tl Tl4 3 -0.0000 -0.0000 0.5000 1 ]
agm005700808
PaSiTe
data_[Pa2Si2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1274] _cell_length_b [4.1274] _cell_length_c [8.6059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaSiTe] _chemical_formula_sum '[Pa2 Si2 Te2]' _cell_volume [146.6039] _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 0.2582 1 Si Si1 2 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.8669 1 ]
agm004160366
BePbRh2
data_[Be2Rh4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3635] _cell_length_b [3.0771] _cell_length_c [4.6144] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8299] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeRh2Pb] _chemical_formula_sum '[Be2 Rh4 Pb2]' _cell_volume [125.8369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0195 0.5000 0.6378 1 Rh Rh1 2 0.2170 0.0000 0.6582 1 Rh Rh2 2 0.4988 0.5000 0.9973 1 Pb Pb3 2 0.2647 0.5000 0.2067 1 ]
agm005189121
DyNdTlTm
data_[Nd1Dy1Tm1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.8265] _cell_length_b [4.8816] _cell_length_c [4.9370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NdDyTmTl] _chemical_formula_sum '[Nd1 Dy1 Tm1 Tl1]' _cell_volume [116.3200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.5000 0.5000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Tl Tl3 1 0.0000 0.0000 0.0000 1 ]
agm005645849
Ag9Al4Cd2
data_[Al4Cd2Ag9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5851] _cell_length_b [4.5851] _cell_length_c [14.7040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Al4Cd2Ag9] _chemical_formula_sum '[Al4 Cd2 Ag9]' _cell_volume [267.7102] _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 2 0.3333 0.6667 0.3760 1 Al Al1 2 0.3333 0.6667 0.1498 1 Cd Cd2 2 0.3333 0.6667 0.7701 1 Ag Ag3 2 0.0000 0.0000 0.1095 1 Ag Ag4 2 0.0000 0.0000 0.3099 1 Ag Ag5 2 0.3333 0.6667 0.5743 1 Ag Ag6 2 0.3333 0.6667 0.9666 1 Ag Ag7 1 0.0000 0.0000 0.5000 1 ]
oqmd-9127609
BaCuNdO5Ru
data_[Ba1Nd1Cu1Ru1O5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9584] _cell_length_b [3.9584] _cell_length_c [7.6284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BaNdCuRuO5] _chemical_formula_sum '[Ba1 Nd1 Cu1 Ru1 O5]' _cell_volume [119.5302] _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 0.9907 1 Nd Nd1 1 0.0000 0.0000 0.4568 1 Cu Cu2 1 0.5000 0.5000 0.2552 1 Ru Ru3 1 0.5000 0.5000 0.6966 1 O O4 2 0.0000 0.5000 0.2746 1 O O5 2 0.0000 0.5000 0.6705 1 O O6 1 0.5000 0.5000 0.9565 1 ]
agm001595835
IORhY2
data_[Y2Rh1I1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6237] _cell_length_b [5.6237] _cell_length_c [4.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y2RhIO] _chemical_formula_sum '[Y2 Rh1 I1 O1]' _cell_volume [148.4226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.0000 1 Rh Rh1 1 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
mp-1215439
GaPSeZn
data_[Zn3Ga3P3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9599] _cell_length_b [3.9599] _cell_length_c [19.5962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZnGaPSe] _chemical_formula_sum '[Zn3 Ga3 P3 Se3]' _cell_volume [266.1187] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 3 0.0000 0.0000 0.0053 1 Ga Ga1 3 0.0000 0.0000 0.4954 1 P P2 3 0.0000 0.0000 0.1258 1 Se Se3 3 0.0000 0.0000 0.6235 1 ]
agm003046524
BeIrRe
data_[Be4Re4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0903] _cell_length_b [4.0059] _cell_length_c [7.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BeReIr] _chemical_formula_sum '[Be4 Re4 Ir4]' _cell_volume [153.0718] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2024 0.2500 0.1069 1 Re Re1 4 0.0577 0.2500 0.7755 1 Ir Ir2 4 0.1946 0.2500 0.4367 1 ]
agm004984026
FeMnO6Sr2
data_[Sr2Mn1Fe1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8985] _cell_length_b [3.8985] _cell_length_c [7.8547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2MnFeO6] _chemical_formula_sum '[Sr2 Mn1 Fe1 O6]' _cell_volume [119.3768] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2516 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Fe Fe2 1 0.5000 0.5000 0.0000 1 O O3 2 0.0000 0.5000 0.0000 1 O O4 2 0.0000 0.5000 0.5000 1 O O5 2 0.5000 0.5000 0.2539 1 ]
agm002829819
CdFeGe2
data_[Cd4Fe4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3118] _cell_length_b [4.3118] _cell_length_c [16.6492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CdFeGe2] _chemical_formula_sum '[Cd4 Fe4 Ge8]' _cell_volume [309.5312] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Ge Ge2 8 0.1735 0.2500 0.6250 1 ]
agm001638924
AsBaRbSr2
data_[Rb1Ba1Sr2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.2797] _cell_length_b [6.2797] _cell_length_c [6.6243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBaSr2As] _chemical_formula_sum '[Rb1 Ba1 Sr2 As1]' _cell_volume [261.2256] _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 Ba Ba1 1 0.0000 0.0000 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
agm001396734
PbPdPmTh
data_[Pm4Th4Pd4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5725] _cell_length_b [7.5725] _cell_length_c [7.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmThPdPb] _chemical_formula_sum '[Pm4 Th4 Pd4 Pb4]' _cell_volume [434.2262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Th Th1 4 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm005023905
NaPaPtSe3
data_[Na4Pa4Pt4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0216] _cell_length_b [14.1001] _cell_length_c [10.3092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaPaPtSe3] _chemical_formula_sum '[Na4 Pa4 Pt4 Se12]' _cell_volume [584.5838] _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 0.2309 0.2500 1 Pa Pa1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.4746 0.7500 1 Se Se3 8 0.0000 0.3619 0.5576 1 Se Se4 4 0.0000 0.0881 0.7500 1 ]
agm002741287
IrRe2Sn
data_[Re8Sn4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3663] _cell_length_b [6.3663] _cell_length_c [6.3663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Re2SnIr] _chemical_formula_sum '[Re8 Sn4 Ir4]' _cell_volume [258.0252] _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 [ Re Re0 8 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm004819801
AsSe2SnTm4
data_[Tm4Sn1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1328] _cell_length_b [4.1270] _cell_length_c [7.1749] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tm4SnAsSe2] _chemical_formula_sum '[Tm4 Sn1 As1 Se2]' _cell_volume [199.1304] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.2510 0.0000 0.7433 1 Tm Tm1 2 0.2584 0.5000 0.2589 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 As As3 1 0.5000 0.0000 0.5000 1 Se Se4 1 0.0000 0.0000 0.0000 1 Se Se5 1 0.0000 0.5000 0.5000 1 ]
agm006125420
Au4LiSn5
data_[Li2Sn10Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.9238] _cell_length_b [4.5515] _cell_length_c [6.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiSn5Au4] _chemical_formula_sum '[Li2 Sn10 Au8]' _cell_volume [479.9069] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Sn Sn1 4 0.1574 0.0000 0.9801 1 Sn Sn2 4 0.1736 0.0000 0.4861 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Au Au4 4 0.0217 0.0000 0.2237 1 Au Au5 4 0.1782 0.5000 0.7461 1 ]
agm002690309
LaRe2Ta
data_[La4Ta4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7046] _cell_length_b [6.7046] _cell_length_c [6.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaTaRe2] _chemical_formula_sum '[La4 Ta4 Re8]' _cell_volume [301.3851] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.0000 0.5000 1 Re Re2 8 0.2500 0.2500 0.2500 1 ]
agm002958915
B2FeN2
data_[Fe2B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.6380] _cell_length_b [5.6380] _cell_length_c [2.7043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Fe(BN)2] _chemical_formula_sum '[Fe2 B4 N4]' _cell_volume [85.9635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.0000 1 B B1 4 0.1999 0.6999 0.5000 1 N N2 4 0.1782 0.6782 0.0000 1 ]
oqmd-9011676
CdNTa2
data_[Ta4Cd2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.1271] _cell_length_b [3.1271] _cell_length_c [14.5242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ta2CdN] _chemical_formula_sum '[Ta4 Cd2 N2]' _cell_volume [122.9989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.3333 0.6667 0.0815 1 Cd Cd1 2 0.3333 0.6667 0.7500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm001389406
HfInScTc
data_[Hf4Sc4In4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7679] _cell_length_b [6.7679] _cell_length_c [6.7679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfScInTc] _chemical_formula_sum '[Hf4 Sc4 In4 Tc4]' _cell_volume [310.0002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Tc Tc3 4 0.2500 0.2500 0.7500 1 ]
agm005189468
BrHSeZr
data_[Zr3H3Se3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6145] _cell_length_b [3.6145] _cell_length_c [21.6729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [ZrHSeBr] _chemical_formula_sum '[Zr3 H3 Se3 Br3]' _cell_volume [245.2193] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.4477 1 H H1 3 0.0000 0.0000 0.1112 1 Se Se2 3 0.0000 0.0000 0.8615 1 Br Br3 3 0.0000 0.0000 0.6918 1 ]
agm001997140
BrSr2Tb
data_[Sr6Tb3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tb 1.1000 1.7500 0.9815 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8824] _cell_length_b [3.8824] _cell_length_c [35.8818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2TbBr] _chemical_formula_sum '[Sr6 Tb3 Br3]' _cell_volume [468.3969] _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 [ Sr Sr0 6 0.0000 0.0000 0.1009 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Br Br2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-4042515
CrNiOS
data_[Cr2Ni2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.3084] _cell_length_b [3.3084] _cell_length_c [11.2904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CrNiSO] _chemical_formula_sum '[Cr2 Ni2 S2 O2]' _cell_volume [107.0236] _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 [ Cr Cr0 2 0.3333 0.6667 0.7511 1 Ni Ni1 2 0.0000 0.0000 0.0037 1 S S2 2 0.3333 0.6667 0.3836 1 O O3 2 0.0000 0.0000 0.1739 1 ]
oqmd-4289869
CuNiSm
data_[Sm4Cu4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1849] _cell_length_b [6.1849] _cell_length_c [6.1849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmCuNi] _chemical_formula_sum '[Sm4 Cu4 Ni4]' _cell_volume [236.5962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
agm004651585
Dy3La2MgPr6
data_[La4Pr12Dy6Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pr 1.1300 1.8500 1.0600 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 [6.3059] _cell_length_b [10.9335] _cell_length_c [12.0286] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1897] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pr6Dy3Mg] _chemical_formula_sum '[La4 Pr12 Dy6 Mg2]' _cell_volume [816.2309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3330 0.0000 1 Pr Pr1 8 0.2481 0.1647 0.2535 1 Pr Pr2 4 0.2464 0.0000 0.7456 1 Dy Dy3 4 0.0000 0.1661 0.5000 1 Dy Dy4 2 0.0000 0.5000 0.5000 1 Mg Mg5 2 0.0000 0.0000 0.0000 1 ]
agm003289491
Ni3Te4
data_[Ni24Te32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.7203] _cell_length_b [10.7203] _cell_length_c [10.7203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ni3Te4] _chemical_formula_sum '[Ni24 Te32]' _cell_volume [1232.0225] _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 [ Ni Ni0 16 0.1250 0.1250 0.1250 1 Ni Ni1 8 0.0000 0.0000 0.5000 1 Te Te2 32 0.1164 0.1164 0.8836 1 ]
agm002813895
Cl2CrZn
data_[Zn4Cr4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6191] _cell_length_b [7.6191] _cell_length_c [9.4069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnCrCl2] _chemical_formula_sum '[Zn4 Cr4 Cl8]' _cell_volume [546.0771] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.0906 0.7500 0.6250 1 ]
agm005950546
CaTb3Zn4
data_[Ca1Tb3Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0833] _cell_length_b [5.0833] _cell_length_c [7.2273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTb3Zn4] _chemical_formula_sum '[Ca1 Tb3 Zn4]' _cell_volume [186.7495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Tb Tb3 1 0.5000 0.5000 0.5000 1 Zn Zn4 4 0.0000 0.5000 0.2443 1 ]
agm005019167
MnPaSi2W
data_[Pa2Mn2Si4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9448] _cell_length_b [3.9448] _cell_length_c [10.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PaMnSi2W] _chemical_formula_sum '[Pa2 Mn2 Si4 W2]' _cell_volume [168.4515] _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 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3901 1 W W3 2 0.0000 0.5000 0.7500 1 ]
agm005756288
Mn2S6Sn
data_[Mn4Sn2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6018] _cell_length_b [3.4915] _cell_length_c [8.0004] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0537] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2SnS6] _chemical_formula_sum '[Mn4 Sn2 S12]' _cell_volume [409.3949] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1714 0.0000 0.3375 1 Sn Sn1 2 0.0000 0.5000 0.0000 1 S S2 4 0.0081 0.0000 0.2370 1 S S3 4 0.1707 0.5000 0.5361 1 S S4 4 0.1764 0.5000 0.1401 1 ]
agm001700631
F2GaO2
data_[Ga1O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [3.8461] _cell_length_b [3.8461] _cell_length_c [3.9162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga(OF)2] _chemical_formula_sum '[Ga1 O2 F2]' _cell_volume [57.9296] _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 [ Ga Ga0 1 0.0000 0.0000 0.0000 1 O O1 1 0.0000 0.0000 0.5000 1 O O2 1 0.5000 0.5000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
oqmd-1967371
O7Pt2Tl2
data_[Tl16Pt16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.2192] _cell_length_b [10.2192] _cell_length_c [10.2192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tl2Pt2O7] _chemical_formula_sum '[Tl16 Pt16 O56]' _cell_volume [1067.2107] _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 [ Tl Tl0 16 0.1250 0.1250 0.6250 1 Pt Pt1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2106 1 O O3 8 0.0000 0.0000 0.5000 1 ]
agm004273516
BeTeZn2
data_[Be2Zn4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.3193] _cell_length_b [4.3193] _cell_length_c [7.7457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [BeZn2Te] _chemical_formula_sum '[Be2 Zn4 Te2]' _cell_volume [144.5087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Zn Zn2 2 0.0000 0.5000 0.7500 1 Te Te3 2 0.0000 0.5000 0.2500 1 ]
agm001081392
CuIn4Na2
data_[Na4In8Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0550] _cell_length_b [5.0550] _cell_length_c [16.2551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2In4Cu] _chemical_formula_sum '[Na4 In8 Cu2]' _cell_volume [415.3608] _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 0.0000 0.3561 1 In In1 4 0.0000 0.0000 0.1647 1 In In2 4 0.0000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 ]
agm006140696
B3N3Tc
data_[Tc2B6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6931] _cell_length_b [4.6931] _cell_length_c [4.6931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Tc(BN)3] _chemical_formula_sum '[Tc2 B6 N6]' _cell_volume [103.3684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.0000 0.0000 0.0000 1 B B1 6 0.0000 0.5000 0.2500 1 N N2 6 0.0000 0.2500 0.5000 1 ]
agm001578780
B2ScSrTi
data_[Sr1Sc1Ti1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6088] _cell_length_b [4.6088] _cell_length_c [4.9319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrScTiB2] _chemical_formula_sum '[Sr1 Sc1 Ti1 B2]' _cell_volume [104.7575] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Ti Ti2 1 0.5000 0.5000 0.5000 1 B B3 2 0.0000 0.5000 0.0000 1 ]
oqmd-3119459
AlNaRhSb
data_[Na4Al4Sb4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5643] _cell_length_b [6.5643] _cell_length_c [6.5643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaAlSbRh] _chemical_formula_sum '[Na4 Al4 Sb4 Rh4]' _cell_volume [282.8564] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Al Al1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.0000 0.0000 0.0000 1 ]
agm006019659
Al2HgLa4
data_[La12Al6Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3934] _cell_length_b [5.3934] _cell_length_c [25.9069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [La4Al2Hg] _chemical_formula_sum '[La12 Al6 Hg3]' _cell_volume [652.6487] _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 [ La La0 6 0.0000 0.0000 0.1298 1 La La1 6 0.0000 0.0000 0.3821 1 Al Al2 6 0.0000 0.0000 0.2526 1 Hg Hg3 3 0.0000 0.0000 0.0000 1 ]
agm002723062
Cr2OsP
data_[Cr8P4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8303] _cell_length_b [5.8303] _cell_length_c [5.8303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2POs] _chemical_formula_sum '[Cr8 P4 Os4]' _cell_volume [198.1818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2500 0.2500 0.2500 1 P P1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.5000 1 ]
agm002149898
CdFe3
data_[Cd1Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8065] _cell_length_b [3.8065] _cell_length_c [3.8065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdFe3] _chemical_formula_sum '[Cd1 Fe3]' _cell_volume [55.1537] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Fe Fe1 3 0.0000 0.5000 0.5000 1 ]
agm002941265
Pt2RbTl2
data_[Rb2Tl4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9053] _cell_length_b [4.9053] _cell_length_c [11.1815] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb(TlPt)2] _chemical_formula_sum '[Rb2 Tl4 Pt4]' _cell_volume [269.0489] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.3827 1 ]
agm004860640
ErIn2PbS4
data_[Er1In2Pb1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2265] _cell_length_b [3.9871] _cell_length_c [7.3485] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8498] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [ErIn2PbS4] _chemical_formula_sum '[Er1 In2 Pb1 S4]' _cell_volume [201.5383] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.0000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.5000 0.5000 1 S S4 2 0.2216 0.5000 0.2124 1 S S5 2 0.2458 0.0000 0.7785 1 ]
agm002108394
AsMoNa
data_[Na1Mo1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.3324] _cell_length_b [4.3324] _cell_length_c [3.5956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NaMoAs] _chemical_formula_sum '[Na1 Mo1 As1]' _cell_volume [58.4454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Mo Mo1 1 0.6667 0.3333 0.5000 1 As As2 1 0.3333 0.6667 0.5000 1 ]
oqmd-3620359
AlHfPb
data_[Hf4Al4Pb4] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6979] _cell_length_b [6.6979] _cell_length_c [6.6979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfAlPb] _chemical_formula_sum '[Hf4 Al4 Pb4]' _cell_volume [300.4746] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.2500 0.2500 0.2500 1 ]
agm005863579
CeIn3Y
data_[Ce6Y6In18] 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 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.1163] _cell_length_b [6.1163] _cell_length_c [26.2275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeYIn3] _chemical_formula_sum '[Ce6 Y6 In18]' _cell_volume [849.6941] _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 [ Ce Ce0 6 0.0000 0.0000 0.1926 1 Y Y1 6 0.0000 0.0000 0.3096 1 In In2 18 0.0000 0.5000 0.2508 1 ]
mp-1217673
O3Tb2
data_[Tb2O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8087] _cell_length_b [3.8087] _cell_length_c [5.5879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Tb2O3] _chemical_formula_sum '[Tb2 O3]' _cell_volume [81.0597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.2121 1 O O1 1 0.0000 0.0000 0.0000 1 O O2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
agm003972812
Cl2TcW
data_[Tc1W1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.9429] _cell_length_b [2.9429] _cell_length_c [8.7322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TcWCl2] _chemical_formula_sum '[Tc1 W1 Cl2]' _cell_volume [75.6263] _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 [ Tc Tc0 1 0.0000 0.0000 0.5250 1 W W1 1 0.5000 0.5000 0.7259 1 Cl Cl2 1 0.0000 0.0000 0.9176 1 Cl Cl3 1 0.5000 0.5000 0.3316 1 ]
agm005916992
GeLi3Zn
data_[Li12Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.2130] _cell_length_b [4.2225] _cell_length_c [5.5155] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1117] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3ZnGe] _chemical_formula_sum '[Li12 Zn4 Ge4]' _cell_volume [306.6663] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1013 0.5000 0.8298 1 Li Li1 4 0.2037 0.0000 0.1648 1 Li Li2 2 0.0000 0.0000 0.0000 1 Li Li3 2 0.0000 0.0000 0.5000 1 Zn Zn4 4 0.1935 0.0000 0.6435 1 Ge Ge5 4 0.1101 0.5000 0.3441 1 ]
agm002198928
AsRuYb
data_[Yb4As4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.1585] _cell_length_b [4.1585] _cell_length_c [16.0272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YbAsRu] _chemical_formula_sum '[Yb4 As4 Ru4]' _cell_volume [240.0269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Yb Yb1 2 0.0000 0.0000 0.2500 1 As As2 4 0.3333 0.6667 0.6211 1 Ru Ru3 4 0.3333 0.6667 0.1445 1 ]
agm003829894
MoRhSb2
data_[Sb4Mo2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.4042] _cell_length_b [4.4101] _cell_length_c [10.0752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sb2MoRh] _chemical_formula_sum '[Sb4 Mo2 Rh2]' _cell_volume [151.2569] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 2 0.0000 0.0000 0.0167 1 Sb Sb1 2 0.0000 0.5000 0.2438 1 Mo Mo2 2 0.0000 0.0000 0.5101 1 Rh Rh3 2 0.0000 0.5000 0.7294 1 ]
agm003392861
InLa2Sm2
data_[La8Sm8In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4461] _cell_length_b [5.6302] _cell_length_c [9.7676] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0407] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Sm2In] _chemical_formula_sum '[La8 Sm8 In4]' _cell_volume [661.0121] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0243 0.0000 0.3378 1 La La1 4 0.1612 0.0000 0.0511 1 Sm Sm2 4 0.0223 0.5000 0.8437 1 Sm Sm3 4 0.1540 0.5000 0.5546 1 In In4 4 0.2468 0.5000 0.2626 1 ]
agm003666283
In7Sn4Tl
data_[Tl2In14Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.8852] _cell_length_b [6.1642] _cell_length_c [9.9370] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6103] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlIn7Sn4] _chemical_formula_sum '[Tl2 In14 Sn8]' _cell_volume [679.2825] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 In In1 4 0.0015 0.0000 0.3394 1 In In2 4 0.2442 0.5000 0.9978 1 In In3 4 0.2448 0.5000 0.6563 1 In In4 2 0.0000 0.5000 0.0000 1 Sn Sn5 4 0.0012 0.5000 0.6685 1 Sn Sn6 4 0.2447 0.5000 0.3282 1 ]
agm004653905
Dy3HfN6Zr2
data_[Dy6Hf2Zr4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7759] _cell_length_b [9.9899] _cell_length_c [5.8312] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3021] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy3HfZr2N6] _chemical_formula_sum '[Dy6 Hf2 Zr4 N12]' _cell_volume [317.5544] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1671 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Hf Hf2 2 0.0000 0.0000 0.0000 1 Zr Zr3 4 0.0000 0.3339 0.0000 1 N N4 8 0.2405 0.1638 0.2302 1 N N5 4 0.2493 0.5000 0.2305 1 ]
agm004444899
FRb
data_[Rb8F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [8.5274] _cell_length_b [8.5274] _cell_length_c [8.5274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [RbF] _chemical_formula_sum '[Rb8 F8]' _cell_volume [620.0780] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.1627 0.1627 0.8373 1 F F1 8 0.1580 0.1580 0.1580 1 ]
agm004764482
O4OsRb2Sr
data_[Rb4Sr2Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [6.4625] _cell_length_b [6.4625] _cell_length_c [7.5801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Rb2SrOsO4] _chemical_formula_sum '[Rb4 Sr2 Os2 O8]' _cell_volume [316.5778] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.0000 0.5000 0.7500 1 Sr Sr2 2 0.0000 0.5000 0.2500 1 Os Os3 2 0.0000 0.0000 0.5000 1 O O4 8 0.1505 0.7486 0.4662 1 ]
agm002775071
CrO2Sb
data_[Cr3Sb3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5185] _cell_length_b [3.5185] _cell_length_c [18.6715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CrSbO2] _chemical_formula_sum '[Cr3 Sb3 O6]' _cell_volume [200.1826] _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 [ Cr Cr0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.1060 1 ]
agm003432746
Ir3RuTc2
data_[Tc8Ir12Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.6954] _cell_length_b [8.7171] _cell_length_c [4.6864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Tc2Ir3Ru] _chemical_formula_sum '[Tc8 Ir12 Ru4]' _cell_volume [396.0757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 8 0.2311 0.4247 0.9565 1 Ir Ir1 8 0.1307 0.3047 0.4487 1 Ru Ru2 4 0.0000 0.0345 0.6843 1 Ir Ir3 4 0.0000 0.2807 0.9632 1 ]