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agm004609436
Pm6S3Sb2Te
data_[Pm12Sb4Te2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.6541] _cell_length_b [4.2325] _cell_length_c [8.5823] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Sb2TeS3] _chemical_formula_sum '[Pm12 Sb4 Te2 S6]' _cell_volume [656.7153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0060 0.0000 0.7254 1 Pm Pm1 4 0.1609 0.5000 0.5969 1 Pm Pm2 4 0.1754 0.5000 0.0712 1 Sb Sb3 4 0.1659 0.0000 0.3317 1 Te Te4 2 0.0000 0.5000 0.0000 1 S S5 4 0.1659 0.0000 0.8341 1 S S6 2 0.0000 0.5000 0.5000 1 ]
agm001413927
LiPmS
data_[Li1Pm1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.9698] _cell_length_b [3.9698] _cell_length_c [4.0761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [LiPmS] _chemical_formula_sum '[Li1 Pm1 S1]' _cell_volume [55.6316] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.6667 0.3333 0.0000 1 Pm Pm1 1 0.3333 0.6667 0.5000 1 S S2 1 0.0000 0.0000 0.0000 1 ]
agm004207583
Br2RuTa
data_[Ta2Ru2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.2139] _cell_length_b [5.2139] _cell_length_c [5.4350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TaRuBr2] _chemical_formula_sum '[Ta2 Ru2 Br4]' _cell_volume [147.7495] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.7500 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 Br Br3 2 0.0000 0.5000 0.2500 1 ]
agm001424057
CoNaSeTi2
data_[Na1Ti2Co1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7511] _cell_length_b [4.7511] _cell_length_c [4.6818] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaTi2CoSe] _chemical_formula_sum '[Na1 Ti2 Co1 Se1]' _cell_volume [105.6835] _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 Ti Ti1 2 0.0000 0.5000 0.0000 1 Co Co2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm003595375
Li4Si4Tm
data_[Li8Tm2Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [5.9013] _cell_length_b [5.9013] _cell_length_c [8.4838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li4TmSi4] _chemical_formula_sum '[Li8 Tm2 Si8]' _cell_volume [295.4526] _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 8 0.0000 0.2572 0.4140 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.2985 0.7147 1 ]
agm003559530
GeLa4Te3
data_[La8Ge2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.1625] _cell_length_b [12.8917] _cell_length_c [4.5313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La4GeTe3] _chemical_formula_sum '[La8 Ge2 Te6]' _cell_volume [535.2384] _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 0.2383 0.5000 1 La La1 4 0.2301 0.0000 0.0000 1 Ge Ge2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.2500 0.2500 0.0000 1 Te Te4 2 0.0000 0.5000 0.5000 1 ]
agm003560328
K3Te4Zr
data_[K6Zr2Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.5555] _cell_length_b [13.4666] _cell_length_c [4.2516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [K3ZrTe4] _chemical_formula_sum '[K6 Zr2 Te8]' _cell_volume [604.3514] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.0000 1 K K1 2 0.0000 0.5000 0.5000 1 Zr Zr2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.0000 0.2168 0.5000 1 Te Te4 4 0.1961 0.0000 0.0000 1 ]
agm003010319
CdIn2Rh2
data_[Cd2In4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5990] _cell_length_b [7.5990] _cell_length_c [3.2205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd(InRh)2] _chemical_formula_sum '[Cd2 In4 Rh4]' _cell_volume [185.9639] _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 [ Cd Cd0 2 0.0000 0.0000 0.0000 1 In In1 4 0.1520 0.6520 0.5000 1 Rh Rh2 4 0.1456 0.3544 0.0000 1 ]
agm003790727
BeCaW2
data_[Ca2Be2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.4814] _cell_length_b [9.8364] _cell_length_c [2.7258] _cell_angle_alpha [90.0000] _cell_angle_beta [111.8779] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaBeW2] _chemical_formula_sum '[Ca2 Be2 W4]' _cell_volume [136.3839] _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 0.5000 0.5000 1 Be Be1 2 0.0000 0.0000 0.5000 1 W W2 4 0.2500 0.2500 0.0000 1 ]
agm005987808
Br5KPu2
data_[K2Pu4Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pu 1.2800 1.7500 0.9675 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4070] _cell_length_b [7.5767] _cell_length_c [15.6335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KPu2Br5] _chemical_formula_sum '[K2 Pu4 Br10]' _cell_volume [522.0150] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.5000 0.1895 1 Br Br2 8 0.0000 0.2668 0.3499 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
oqmd-3716113
KO
data_[K4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.3959] _cell_length_b [5.3959] _cell_length_c [5.3959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2O2] _chemical_formula_sum '[K4 O4]' _cell_volume [157.1070] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 O O1 4 0.0000 0.0000 0.5000 1 ]
agm005085729
BaBr6InTm
data_[Ba2Tm2In2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.9232] _cell_length_b [7.9232] _cell_length_c [13.6188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [BaTmInBr6] _chemical_formula_sum '[Ba2 Tm2 In2 Br12]' _cell_volume [740.4039] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.3333 0.6667 0.2500 1 Tm Tm1 2 0.3333 0.6667 0.7500 1 In In2 2 0.0000 0.0000 0.0000 1 Br Br3 12 0.0446 0.3824 0.6317 1 ]
oqmd-4617220
InTbTe3Zn
data_[Tb4Zn4In4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3427] _cell_length_b [15.2992] _cell_length_c [11.5380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbZnInTe3] _chemical_formula_sum '[Tb4 Zn4 In4 Te12]' _cell_volume [766.5814] _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 Zn Zn1 4 0.0000 0.4655 0.2500 1 In In2 4 0.0000 0.2424 0.7500 1 Te Te3 8 0.0000 0.3630 0.0624 1 Te Te4 4 0.0000 0.0761 0.2500 1 ]
agm005829948
Nd3PrRh2
data_[Pr4Nd12Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.2142] _cell_length_b [6.8948] _cell_length_c [7.7936] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2363] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrNd3Rh2] _chemical_formula_sum '[Pr4 Nd12 Rh8]' _cell_volume [678.1767] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2532 0.2500 1 Nd Nd1 8 0.2203 0.0002 0.6102 1 Nd Nd2 4 0.0000 0.2589 0.7500 1 Rh Rh3 8 0.1222 0.4998 0.5611 1 ]
agm001404803
EuInLaPr
data_[La4Pr4Eu4In4] 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 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0562] _cell_length_b [8.0562] _cell_length_c [8.0562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPrEuIn] _chemical_formula_sum '[La4 Pr4 Eu4 In4]' _cell_volume [522.8742] _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 0.2500 0.2500 0.2500 1 Pr Pr1 4 0.2500 0.2500 0.7500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.5000 1 ]
agm005892510
Cu3GaPd12
data_[Ga1Cu3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9037] _cell_length_b [3.9037] _cell_length_c [15.5436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ga(CuPd4)3] _chemical_formula_sum '[Ga1 Cu3 Pd12]' _cell_volume [236.8622] _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 Cu Cu1 2 0.0000 0.0000 0.2506 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.5000 0.1260 1 Pd Pd4 4 0.0000 0.5000 0.3756 1 Pd Pd5 2 0.5000 0.5000 0.2514 1 Pd Pd6 1 0.5000 0.5000 0.0000 1 Pd Pd7 1 0.5000 0.5000 0.5000 1 ]
agm001073087
NiTa2W4
data_[Ta4Ni2W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4669] _cell_length_b [4.4669] _cell_length_c [13.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2NiW4] _chemical_formula_sum '[Ta4 Ni2 W8]' _cell_volume [263.3511] _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 0.0000 0.0000 0.3761 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 W W2 4 0.0000 0.0000 0.1797 1 W W3 4 0.0000 0.5000 0.0000 1 ]
agm005104512
ClO2Pa
data_[Pa3Cl3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.7720] _cell_length_b [3.7720] _cell_length_c [16.2599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PaClO2] _chemical_formula_sum '[Pa3 Cl3 O6]' _cell_volume [200.3530] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 3 0.0000 0.0000 0.6674 1 Cl Cl1 3 0.0000 0.0000 0.4998 1 O O2 3 0.0000 0.0000 0.0358 1 O O3 3 0.0000 0.0000 0.2971 1 ]
agm2000087096
As2Cr2Se
data_[Cr4As4Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.6489] _cell_length_b [5.8688] _cell_length_c [18.5685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Cr2As2Se] _chemical_formula_sum '[Cr4 As4 Se2]' _cell_volume [615.5964] _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 4 0.2500 0.2500 0.4700 1 As As1 4 0.0000 0.2842 0.5841 1 Se Se2 2 0.0000 0.0000 0.3919 1 ]
oqmd-8187834
N2OSbTb
data_[Tb4Sb4N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9717] _cell_length_b [7.9688] _cell_length_c [5.6240] _cell_angle_alpha [90.0000] _cell_angle_beta [134.5023] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbSbN2O] _chemical_formula_sum '[Tb4 Sb4 N8 O4]' _cell_volume [254.8091] _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 0.2291 0.0000 0.9611 1 Sb Sb1 4 0.2500 0.2500 0.5000 1 N N2 4 0.0000 0.1901 0.5000 1 N N3 4 0.1396 0.5000 0.3654 1 O O4 4 0.0000 0.1757 0.0000 1 ]
agm003850764
HgLa2Sc
data_[La8Sc4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6659] _cell_length_b [7.6659] _cell_length_c [7.6659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [La2ScHg] _chemical_formula_sum '[La8 Sc4 Hg4]' _cell_volume [450.4878] _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 La La1 4 0.2500 0.2500 0.2500 1 Sc Sc2 4 0.2500 0.2500 0.7500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
agm003688569
Ce12RhRu6
data_[Ce36Ru18Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.0804] _cell_length_b [12.0804] _cell_length_c [12.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ce12Ru6Rh] _chemical_formula_sum '[Ce36 Ru18 Rh3]' _cell_volume [1517.5894] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 18 0.0134 0.1938 0.3857 1 Ce Ce1 18 0.0231 0.2016 0.8743 1 Ru Ru2 18 0.0400 0.2669 0.6422 1 Rh Rh3 3 0.0000 0.0000 0.0000 1 ]
agm004616259
La3Pm2PuTe6
data_[La6Pm4Pu2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6977] _cell_length_b [4.5021] _cell_length_c [9.0688] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3Pm2PuTe6] _chemical_formula_sum '[La6 Pm4 Pu2 Te12]' _cell_volume [782.4917] _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 0.1674 0.0000 0.8337 1 La La1 2 0.0000 0.5000 0.5000 1 Pm Pm2 4 0.1656 0.0000 0.3309 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0010 0.0000 0.2432 1 Te Te5 4 0.1640 0.5000 0.0861 1 Te Te6 4 0.1687 0.5000 0.5786 1 ]
agm003793911
AsAu2Os
data_[As1Os1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8925] _cell_length_b [5.0815] _cell_length_c [4.8479] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6628] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AsOsAu2] _chemical_formula_sum '[As1 Os1 Au2]' _cell_volume [71.1096] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 1 0.5000 0.5000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Au Au2 2 0.2405 0.0000 0.7468 1 ]
agm001136148
GaPaZn2
data_[Pa1Zn2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3028] _cell_length_b [3.3028] _cell_length_c [6.9187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PaZn2Ga] _chemical_formula_sum '[Pa1 Zn2 Ga1]' _cell_volume [75.4714] _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 [ Pa Pa0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.2088 1 Ga Ga2 1 0.5000 0.5000 0.0000 1 ]
agm003097618
AgBiMg
data_[Mg4Ag4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5445] _cell_length_b [6.4306] _cell_length_c [12.4340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MgAgBi] _chemical_formula_sum '[Mg4 Ag4 Bi4]' _cell_volume [283.4130] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.2468 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.3765 1 Bi Bi2 4 0.0000 0.5000 0.3253 1 ]
agm001185680
Au4PtTb
data_[Tb4Pt4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7628] _cell_length_b [7.7628] _cell_length_c [7.7628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbPtAu4] _chemical_formula_sum '[Tb4 Pt4 Au16]' _cell_volume [467.8003] _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 0.2500 0.2500 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 Au Au2 16 0.1253 0.1253 0.6253 1 ]
agm002738727
Cl2CoSi
data_[Co4Si4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4574] _cell_length_b [6.4574] _cell_length_c [6.4574] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CoSiCl2] _chemical_formula_sum '[Co4 Si4 Cl8]' _cell_volume [269.2570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
agm002201040
AlBPt
data_[Al16B16Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [6.6035] _cell_length_b [14.7565] _cell_length_c [6.7340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [AlBPt] _chemical_formula_sum '[Al16 B16 Pt16]' _cell_volume [656.1907] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.0155 0.1630 0.7787 1 B B1 16 0.0190 0.1986 0.4591 1 Pt Pt2 16 0.0660 0.3212 0.6508 1 ]
agm005436992
MoPt4Tc
data_[Tc4Mo4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3196] _cell_length_b [7.3196] _cell_length_c [7.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TcMoPt4] _chemical_formula_sum '[Tc4 Mo4 Pt16]' _cell_volume [392.1549] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.2500 0.2500 0.2500 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Pt Pt2 16 0.1250 0.1250 0.6250 1 ]
agm003562130
AgCa3Tl4
data_[Ca6Tl8Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6554] _cell_length_b [6.7091] _cell_length_c [19.3633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca3Tl4Ag] _chemical_formula_sum '[Ca6 Tl8 Ag2]' _cell_volume [474.8807] _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 4 0.0000 0.0000 0.2328 1 Ca Ca1 2 0.0000 0.5000 0.0000 1 Tl Tl2 8 0.0000 0.2428 0.3793 1 Ag Ag3 2 0.0000 0.5000 0.5000 1 ]
agm003715090
BiKO3
data_[K2Bi2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.7315] _cell_length_b [5.6229] _cell_length_c [7.6984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [KBiO3] _chemical_formula_sum '[K2 Bi2 O6]' _cell_volume [161.5261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.8946 1 Bi Bi1 2 0.0000 0.0000 0.5968 1 O O2 4 0.0000 0.2512 0.3770 1 O O3 2 0.0000 0.0000 0.8602 1 ]
agm001070128
Mn4Nb2Pt
data_[Mn8Nb4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6738] _cell_length_b [4.6738] _cell_length_c [13.0464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn4Nb2Pt] _chemical_formula_sum '[Mn8 Nb4 Pt2]' _cell_volume [284.9859] _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 0.1944 1 Mn Mn1 4 0.0000 0.5000 0.0000 1 Nb Nb2 4 0.0000 0.0000 0.3949 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
agm002634339
AlBa2Ni
data_[Ba8Al4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9915] _cell_length_b [7.9915] _cell_length_c [7.9915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ba2AlNi] _chemical_formula_sum '[Ba8 Al4 Ni4]' _cell_volume [510.3791] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
agm004894265
CsNiSe8W2
data_[Cs3Ni3W6Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.4217] _cell_length_b [6.4217] _cell_length_c [30.4455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsNi(WSe4)2] _chemical_formula_sum '[Cs3 Ni3 W6 Se24]' _cell_volume [1087.3100] _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 [ Cs Cs0 3 -0.0000 0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2614 1 Se Se3 18 0.0074 0.3166 0.0484 1 Se Se4 6 0.0000 0.0000 0.1852 1 ]
oqmd-9437934
AuCsGa
data_[Cs8Ga8Au8] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [12.0778] _cell_length_b [8.5660] _cell_length_c [8.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [CsGaAu] _chemical_formula_sum '[Cs8 Ga8 Au8]' _cell_volume [885.2196] _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 [ Cs Cs0 8 0.1798 0.0000 0.5000 1 Ga Ga1 8 0.0000 0.1059 0.1060 1 Au Au2 8 0.0000 0.1880 0.8133 1 ]
agm005231696
B2Bi2O7
data_[Bi4B4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6638] _cell_length_b [8.4302] _cell_length_c [9.0605] _cell_angle_alpha [115.7225] _cell_angle_beta [90.2538] _cell_angle_gamma [97.7164] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Bi2B2O7] _chemical_formula_sum '[Bi4 B4 O14]' _cell_volume [317.2361] _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 [ Bi Bi0 2 0.1779 0.6726 0.4323 1 Bi Bi1 2 0.3519 0.1156 0.8847 1 B B2 2 0.1866 0.0638 0.3719 1 B B3 2 0.3248 0.6744 0.7837 1 O O4 2 0.1167 0.9448 0.6289 1 O O5 2 0.1558 0.6008 0.6347 1 O O6 2 0.2744 0.9090 0.2555 1 O O7 2 0.3306 0.8585 0.8970 1 O O8 2 0.3422 0.5606 0.8715 1 O O9 2 0.3428 0.2198 0.4822 1 O O10 2 0.3911 0.3956 0.2109 1 ]
agm001286479
AgErGePd
data_[Er4Ag4Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7236] _cell_length_b [6.7236] _cell_length_c [6.7236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErAgGePd] _chemical_formula_sum '[Er4 Ag4 Ge4 Pd4]' _cell_volume [303.9519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
agm003974962
Cl2SbY
data_[Y1Sb1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2848] _cell_length_b [3.2848] _cell_length_c [11.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YSbCl2] _chemical_formula_sum '[Y1 Sb1 Cl2]' _cell_volume [121.4176] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.5000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.3580 1 ]
agm005849950
LaMoO4
data_[La4Mo4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8389] _cell_length_b [8.8966] _cell_length_c [7.9379] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5552] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaMoO4] _chemical_formula_sum '[La4 Mo4 O16]' _cell_volume [386.0956] _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 0.4595 0.0164 0.7384 1 Mo Mo1 4 0.0829 0.2467 0.8930 1 O O2 4 0.1309 0.2005 0.6550 1 O O3 4 0.2537 0.7428 0.1939 1 O O4 4 0.2713 0.0690 0.9697 1 O O5 4 0.2831 0.0794 0.4154 1 ]
agm005097696
CdCl6MgRb
data_[Rb1Mg1Cd1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.6783] _cell_length_b [6.6783] _cell_length_c [7.3677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbMgCdCl6] _chemical_formula_sum '[Rb1 Mg1 Cd1 Cl6]' _cell_volume [284.5732] _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 0.6667 0.3333 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.3333 0.6667 0.5000 1 Cl Cl3 6 0.0399 0.3198 0.7034 1 ]
oqmd-8714910
HfNaRbTe3
data_[Rb2Na2Hf2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.1726] _cell_length_b [4.3036] _cell_length_c [11.2774] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4109] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbNaHfTe3] _chemical_formula_sum '[Rb2 Na2 Hf2 Te6]' _cell_volume [419.8755] _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 0.2609 0.7500 0.2896 1 Na Na1 2 0.0605 0.7500 0.6042 1 Hf Hf2 2 0.3182 0.2500 0.8454 1 Te Te3 2 0.1142 0.7500 0.8754 1 Te Te4 2 0.2790 0.2500 0.5829 1 Te Te5 2 0.4497 0.2500 0.1233 1 ]
agm002206952
CoCr2Mo
data_[Cr8Co4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8747] _cell_length_b [5.8747] _cell_length_c [5.8747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CoMo] _chemical_formula_sum '[Cr8 Co4 Mo4]' _cell_volume [202.7470] _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 Co Co1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 ]
agm004522255
InIr4Pm2Si3
data_[Pm2In1Si3Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1976] _cell_length_b [4.1976] _cell_length_c [10.3682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2InSi3Ir4] _chemical_formula_sum '[Pm2 In1 Si3 Ir4]' _cell_volume [182.6831] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7552 1 In In1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.1228 1 Si Si3 1 0.0000 0.0000 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.3499 1 Ir Ir5 1 0.0000 0.0000 0.0000 1 Ir Ir6 1 0.5000 0.5000 0.0000 1 ]
agm004673120
KO9Rb3Re2
data_[K1Rb3Re2O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.9202] _cell_length_b [5.9202] _cell_length_c [7.9849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KRb3Re2O9] _chemical_formula_sum '[K1 Rb3 Re2 O9]' _cell_volume [242.3630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.6908 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 K K2 1 0.0000 0.0000 0.5000 1 Re Re3 2 0.3333 0.6667 0.1522 1 O O4 6 0.1848 0.3696 0.2717 1 O O5 3 0.0000 0.5000 0.0000 1 ]
agm003792135
AsLa2Os
data_[La2As1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7723] _cell_length_b [3.7723] _cell_length_c [6.8060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2AsOs] _chemical_formula_sum '[La2 As1 Os1]' _cell_volume [96.8522] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.2484 1 As As1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.5000 0.5000 0.0000 1 ]
agm005040601
BaCeInN3
data_[Ba2Ce2In2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9562] _cell_length_b [3.6442] _cell_length_c [8.5571] _cell_angle_alpha [90.0000] _cell_angle_beta [95.3938] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaCeInN3] _chemical_formula_sum '[Ba2 Ce2 In2 N6]' _cell_volume [247.0067] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.1631 0.7500 0.1925 1 Ce Ce1 2 0.3737 0.2500 0.8582 1 In In2 2 0.1317 0.7500 0.5919 1 N N3 2 0.1598 0.2500 0.4533 1 N N4 2 0.1785 0.7500 0.8469 1 N N5 2 0.4292 0.2500 0.1133 1 ]
agm001150764
Hf2MoRe
data_[Hf2Re1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2880] _cell_length_b [3.2880] _cell_length_c [6.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf2ReMo] _chemical_formula_sum '[Hf2 Re1 Mo1]' _cell_volume [71.6453] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.2441 1 Re Re1 1 0.5000 0.5000 0.0000 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
agm004809781
Hg4Ho2LaTb
data_[La3Tb3Ho6Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3128] _cell_length_b [5.3128] _cell_length_c [26.3121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb(HoHg2)2] _chemical_formula_sum '[La3 Tb3 Ho6 Hg12]' _cell_volume [643.1879] _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 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Ho Ho2 6 0.0000 0.0000 0.2489 1 Hg Hg3 6 0.0000 0.0000 0.1274 1 Hg Hg4 6 0.0000 0.0000 0.3791 1 ]
agm003486769
Er6Pm2Tl
data_[Pm4Er12Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4874] _cell_length_b [10.1334] _cell_length_c [15.8251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pm2Er6Tl] _chemical_formula_sum '[Pm4 Er12 Tl2]' _cell_volume [559.2481] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.1529 1 Er Er1 8 0.0000 0.1626 0.1770 1 Er Er2 4 0.0000 0.1992 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 ]
oqmd-9142169
C3Ge3Lu4Mo2
data_[Lu16Ge12Mo8C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9893] _cell_length_b [5.8381] _cell_length_c [13.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7274] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Lu4Ge3Mo2C3] _chemical_formula_sum '[Lu16 Ge12 Mo8 C12]' _cell_volume [787.5396] _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 [ Lu Lu0 8 0.1162 0.0742 0.1003 1 Lu Lu1 8 0.2125 0.0874 0.3994 1 Ge Ge2 8 0.1337 0.4470 0.2487 1 Ge Ge3 4 0.0000 0.1634 0.7500 1 Mo Mo4 8 0.0646 0.4122 0.9239 1 C C5 8 0.0778 0.2664 0.5000 1 C C6 4 0.2500 0.2500 0.0000 1 ]
oqmd-3911084
Ag2LuMn
data_[Lu4Mn4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7178] _cell_length_b [6.7178] _cell_length_c [6.7178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMnAg2] _chemical_formula_sum '[Lu4 Mn4 Ag8]' _cell_volume [303.1716] _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 [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.2500 0.2500 0.7500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
agm004625309
Dy2Na3O6Tl
data_[Na6Dy4Tl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9088] _cell_length_b [10.2266] _cell_length_c [5.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2913] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Dy2TlO6] _chemical_formula_sum '[Na6 Dy4 Tl2 O12]' _cell_volume [340.3738] _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 0.1614 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.0000 0.3332 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2433 0.1704 0.2183 1 O O5 4 0.2314 0.5000 0.2193 1 ]
agm004060976
As2SrTc
data_[Sr2Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1449] _cell_length_b [7.4564] _cell_length_c [3.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrTcAs2] _chemical_formula_sum '[Sr2 Tc2 As4]' _cell_volume [166.4588] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.5000 1 As As2 4 0.2500 0.2500 0.0000 1 ]
agm003535433
Cu8InZn2
data_[Zn4In2Cu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4674] _cell_length_b [5.1923] _cell_length_c [13.0554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Zn2InCu8] _chemical_formula_sum '[Zn4 In2 Cu16]' _cell_volume [302.8336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.0000 0.3148 1 In In1 2 0.0000 0.5000 0.5000 1 Cu Cu2 8 0.0000 0.2384 0.8629 1 Cu Cu3 4 0.0000 0.5000 0.2991 1 Cu Cu4 4 0.2481 0.0000 0.5000 1 ]
agm004838941
As4Dy2PuZr
data_[Dy2Pu1Zr1As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.0099] _cell_length_b [4.0516] _cell_length_c [7.0138] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2558] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Dy2PuZrAs4] _chemical_formula_sum '[Dy2 Pu1 Zr1 As4]' _cell_volume [188.0603] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.5000 0.5000 1 Dy Dy1 1 0.5000 0.0000 0.5000 1 Pu Pu2 1 0.0000 0.0000 0.0000 1 Zr Zr3 1 0.5000 0.5000 0.0000 1 As As4 2 0.2551 0.5000 0.2440 1 As As5 2 0.2597 0.0000 0.7600 1 ]
agm004724141
CaCe3Pr4Se8
data_[Ca3Ce9Pr12Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.4720] _cell_length_b [8.4720] _cell_length_c [20.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaCe3(PrSe2)4] _chemical_formula_sum '[Ca3 Ce9 Pr12 Se24]' _cell_volume [1289.6751] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.0000 1 Ce Ce1 9 0.0000 0.5000 0.0000 1 Pr Pr2 9 0.0000 0.5000 0.5000 1 Pr Pr3 3 -0.0000 -0.0000 0.5000 1 Se Se4 18 0.0030 0.5015 0.7475 1 Se Se5 6 0.0000 0.0000 0.2517 1 ]
agm003697764
Ag6Au8In
data_[In3Ag18Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.4860] _cell_length_b [8.4860] _cell_length_c [14.0699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [In(Ag3Au4)2] _chemical_formula_sum '[In3 Ag18 Au24]' _cell_volume [877.4647] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 3 0.0000 0.0000 0.0000 1 Ag Ag1 18 0.0237 0.8163 0.4024 1 Au Au2 18 0.0266 0.7359 0.8982 1 Au Au3 6 0.0000 0.0000 0.2266 1 ]
agm002422745
BeHf3Nb
data_[Hf3Be1Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0253] _cell_length_b [5.0253] _cell_length_c [5.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Hf3BeNb] _chemical_formula_sum '[Hf3 Be1 Nb1]' _cell_volume [126.9054] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 3 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Nb Nb2 1 0.0000 0.0000 0.0000 1 ]
oqmd-5098601
Ge14MnSi17
data_[Mn1Si17Ge14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.5977] _cell_length_b [3.9471] _cell_length_c [31.5682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0618] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnSi17Ge14] _chemical_formula_sum '[Mn1 Si17 Ge14]' _cell_volume [697.4800] _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 0.7477 0.5000 0.6248 1 Si Si1 1 0.0031 0.0000 0.7511 1 Si Si2 1 0.0045 0.0000 0.0015 1 Si Si3 1 0.2541 0.0000 0.3114 1 Si Si4 1 0.2542 0.0000 0.8117 1 Si Si5 1 0.2548 0.0000 0.0618 1 Si Si6 1 0.2579 0.0000 0.5628 1 Si Si7 1 0.4925 0.5000 0.5632 1 Si Si8 1 0.4948 0.5000 0.8131 1 Si Si9 1 0.4951 0.5000 0.0633 1 Si Si10 1 0.4988 0.5000 0.3123 1 Si Si11 1 0.5017 0.5000 0.6870 1 Si Si12 1 0.5045 0.5000 0.4362 1 Si Si13 1 0.7427 0.5000 0.3745 1 Si Si14 1 0.7455 0.5000 0.1238 1 Si Si15 1 0.7458 0.5000 0.8735 1 Si Si16 1 0.7545 0.5000 0.2515 1 Si Si17 1 0.9965 0.0000 0.2515 1 Ge Ge18 1 0.0039 0.0000 0.5012 1 Ge Ge19 1 0.2449 0.0000 0.9383 1 Ge Ge20 1 0.2451 0.0000 0.1886 1 Ge Ge21 1 0.2534 0.0000 0.6886 1 Ge Ge22 1 0.2573 0.0000 0.4372 1 Ge Ge23 1 0.5049 0.5000 0.9367 1 Ge Ge24 1 0.5086 0.5000 0.1878 1 Ge Ge25 1 0.7425 0.5000 0.5003 1 Ge Ge26 1 0.7512 0.5000 0.7504 1 Ge Ge27 1 0.7548 0.5000 0.0015 1 Ge Ge28 1 0.9953 0.0000 0.8735 1 Ge Ge29 1 0.9956 0.0000 0.3737 1 Ge Ge30 1 0.9959 0.0000 0.1235 1 Ge Ge31 1 0.9979 0.0000 0.6239 1 ]
oqmd-7487136
BiCeKS3
data_[K4Ce4Bi4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3641] _cell_length_b [15.2971] _cell_length_c [11.2185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KCeBiS3] _chemical_formula_sum '[K4 Ce4 Bi4 S12]' _cell_volume [748.9191] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2566 0.7500 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.4584 0.2500 1 S S3 8 0.0000 0.3744 0.0397 1 S S4 4 0.0000 0.0917 0.2500 1 ]
agm004615170
HoSr3Tb2Te6
data_[Sr6Tb4Ho2Te12] 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 Ho 1.2300 1.7500 1.0410 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7806] _cell_length_b [13.4577] _cell_length_c [7.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9821] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr3Tb2HoTe6] _chemical_formula_sum '[Sr6 Tb4 Ho2 Te12]' _cell_volume [789.6176] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1677 0.5000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Tb Tb2 4 0.0000 0.3338 0.0000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Te Te4 8 0.2424 0.1657 0.2309 1 Te Te5 4 0.2463 0.5000 0.2320 1 ]
oqmd-9426130
Ag5ErY4
data_[Y4Er1Ag5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6160] _cell_length_b [3.6160] _cell_length_c [18.1833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y4ErAg5] _chemical_formula_sum '[Y4 Er1 Ag5]' _cell_volume [237.7513] _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 0.0000 0.1985 1 Y Y1 2 0.0000 0.0000 0.3995 1 Er Er2 1 0.0000 0.0000 0.0000 1 Ag Ag3 2 0.5000 0.5000 0.0969 1 Ag Ag4 2 0.5000 0.5000 0.2991 1 Ag Ag5 1 0.5000 0.5000 0.5000 1 ]
agm004884480
B2CdO8Pu
data_[Pu2Cd2B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2751] _cell_length_b [5.3573] _cell_length_c [7.1213] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PuCd(BO4)2] _chemical_formula_sum '[Pu2 Cd2 B4 O16]' _cell_volume [312.0663] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.5000 1 B B2 4 0.1013 0.5000 0.2966 1 O O3 8 0.0302 0.2746 0.2331 1 O O4 4 0.2123 0.0000 0.9890 1 O O5 4 0.2281 0.5000 0.4426 1 ]
agm005919677
Hg8Pb2Pu
data_[Pu2Hg16Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.4672] _cell_length_b [6.0177] _cell_length_c [5.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3316] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu(Hg4Pb)2] _chemical_formula_sum '[Pu2 Hg16 Pb4]' _cell_volume [606.7349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.0000 1 Hg Hg1 8 0.1612 0.2556 0.9932 1 Hg Hg2 4 0.0218 0.5000 0.2739 1 Hg Hg3 4 0.0964 0.0000 0.5266 1 Pb Pb4 4 0.2152 0.5000 0.5334 1 ]
agm003355340
Pm2S8Tm3
data_[Pm4Tm6S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7596] _cell_length_b [7.9321] _cell_length_c [6.6776] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9413] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm2Tm3S8] _chemical_formula_sum '[Pm4 Tm6 S16]' _cell_volume [685.1076] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2356 0.5000 0.6590 1 Tm Tm1 4 0.0000 0.2617 0.0000 1 Tm Tm2 2 0.0000 0.0000 0.5000 1 S S3 8 0.1200 0.2320 0.4109 1 S S4 4 0.1125 0.0000 0.9228 1 S S5 4 0.1196 0.5000 0.9284 1 ]
oqmd-8700718
BFeMn2
data_[Mn4Fe2B2] 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 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.7191] _cell_length_b [2.7191] _cell_length_c [13.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn2FeB] _chemical_formula_sum '[Mn4 Fe2 B2]' _cell_volume [85.0771] _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 0.3333 0.6667 0.0964 1 Fe Fe1 2 0.3333 0.6667 0.7500 1 B B2 2 0.0000 0.0000 0.0000 1 ]
agm001263436
CdLaTh
data_[La1Th1Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.3637] _cell_length_b [5.3637] _cell_length_c [3.6156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaThCd] _chemical_formula_sum '[La1 Th1 Cd1]' _cell_volume [90.0842] _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 0.3333 0.6667 0.6500 1 Th Th1 1 0.0000 0.0000 0.0345 1 Cd Cd2 1 0.6667 0.3333 0.3156 1 ]
agm003954661
AsHg2Ta
data_[Ta1Hg2As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2320] _cell_length_b [5.2320] _cell_length_c [3.0114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaHg2As] _chemical_formula_sum '[Ta1 Hg2 As1]' _cell_volume [82.4334] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 ]
agm1000002536
PSc
data_[Sc1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [16.2669] _cell_length_b [2.4346] _cell_length_c [16.2669] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [ScP] _chemical_formula_sum '[Sc1 P1]' _cell_volume [557.9171] _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 [ Sc Sc0 1 0.0186 0.5000 0.5855 1 P P1 1 0.9814 0.5000 0.4145 1 ]
agm002716705
OSb2Tc
data_[Tc4Sb8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5518] _cell_length_b [6.5518] _cell_length_c [6.5518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TcSb2O] _chemical_formula_sum '[Tc4 Sb8 O4]' _cell_volume [281.2468] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 4 0.0000 0.0000 0.5000 1 Sb Sb1 8 0.2500 0.2500 0.2500 1 O O2 4 0.0000 0.0000 0.0000 1 ]
agm2000139411
I4NdTb
data_[Tb2Nd2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [14.4383] _cell_length_b [4.1770] _cell_length_c [19.4324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbNdI4] _chemical_formula_sum '[Tb2 Nd2 I8]' _cell_volume [1171.9482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3552 0.2500 0.5024 1 Nd Nd1 2 0.1132 0.7500 0.5022 1 I I2 2 0.0413 0.2500 0.6140 1 I I3 2 0.2056 0.2500 0.3949 1 I I4 2 0.2902 0.7500 0.6078 1 I I5 2 0.4582 0.7500 0.4101 1 ]
agm001425470
CuFe2SeSr
data_[Sr1Fe2Cu1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9964] _cell_length_b [4.9964] _cell_length_c [5.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrFe2CuSe] _chemical_formula_sum '[Sr1 Fe2 Cu1 Se1]' _cell_volume [138.1225] _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 Fe Fe1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm001325061
CdCeNiPm
data_[Ce4Pm4Cd4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3232] _cell_length_b [7.3232] _cell_length_c [7.3232] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePmCdNi] _chemical_formula_sum '[Ce4 Pm4 Cd4 Ni4]' _cell_volume [392.7331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Ni Ni3 4 0.2500 0.2500 0.7500 1 ]
oqmd-4654335
FeHoNaO3
data_[Na4Ho4Fe4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ho 1.2300 1.7500 1.0410 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5023] _cell_length_b [11.0121] _cell_length_c [8.9457] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaHoFeO3] _chemical_formula_sum '[Na4 Ho4 Fe4 O12]' _cell_volume [345.0201] _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 0.3225 0.7500 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Fe Fe2 4 0.0000 0.4007 0.2500 1 O O3 8 0.0000 0.3745 0.0431 1 O O4 4 0.0000 0.0265 0.2500 1 ]
agm001393283
CaPaPbTl
data_[Ca4Pa4Tl4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7151] _cell_length_b [7.7151] _cell_length_c [7.7151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPaTlPb] _chemical_formula_sum '[Ca4 Pa4 Tl4 Pb4]' _cell_volume [459.2275] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.0000 0.5000 1 ]
agm001389842
AcLuPbSc
data_[Ac4Lu4Sc4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7371] _cell_length_b [7.7371] _cell_length_c [7.7371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLuScPb] _chemical_formula_sum '[Ac4 Lu4 Sc4 Pb4]' _cell_volume [463.1672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2500 0.2500 0.2500 1 Lu Lu1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm004987336
IrLa2O6Rh
data_[La4Ir2Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7598] _cell_length_b [5.4892] _cell_length_c [4.8471] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2184] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2IrRhO6] _chemical_formula_sum '[La4 Ir2 Rh2 O12]' _cell_volume [271.9344] _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 0.2307 0.0000 0.2157 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Rh Rh2 2 0.0000 0.0000 0.5000 1 O O3 8 0.0792 0.2481 0.8081 1 O O4 4 0.1923 0.5000 0.2765 1 ]
agm2000120500
Hg10Se7
data_[Hg10Se7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [12.7354] _cell_length_b [12.7354] _cell_length_c [19.3981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Hg10Se7] _chemical_formula_sum '[Hg10 Se7]' _cell_volume [2724.6748] _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 [ Hg Hg0 6 0.1300 0.5967 0.4998 1 Hg Hg1 3 0.0000 0.1919 0.5380 1 Hg Hg2 1 0.0000 0.0000 0.3623 1 Se Se3 6 0.1700 0.4138 0.4893 1 Se Se4 1 0.0000 0.0000 0.5890 1 ]
agm003424204
Ho3SnTm2
data_[Ho6Tm4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3282] _cell_length_b [3.5255] _cell_length_c [12.0988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho3Tm2Sn] _chemical_formula_sum '[Ho6 Tm4 Sn2]' _cell_volume [355.2292] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0788 0.2500 0.6105 1 Ho Ho1 2 0.3443 0.7500 0.0575 1 Ho Ho2 2 0.3905 0.7500 0.7501 1 Tm Tm3 2 0.0768 0.2500 0.8883 1 Tm Tm4 2 0.3457 0.7500 0.4417 1 Sn Sn5 2 0.1906 0.2500 0.2506 1 ]
oqmd-4138216
AgRb
data_[Rb1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6051] _cell_length_b [4.6051] _cell_length_c [4.6794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [RbAg] _chemical_formula_sum '[Rb1 Ag1]' _cell_volume [85.9410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.3333 0.6667 0.5000 1 ]
agm2000143585
Cl6HgU
data_[U1Hg1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.2265] _cell_length_b [7.2265] _cell_length_c [17.9341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [UHgCl6] _chemical_formula_sum '[U1 Hg1 Cl6]' _cell_volume [811.0866] _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 [ U U0 1 0.0000 0.0000 0.5000 1 Hg Hg1 1 0.6667 0.3333 0.5000 1 Cl Cl2 6 0.3053 0.0238 0.5818 1 ]
oqmd-9016689
In3N3Ti2W4
data_[Ti8In12W16N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4145] _cell_length_b [5.4587] _cell_length_c [14.0370] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4686] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti2In3W4N3] _chemical_formula_sum '[Ti8 In12 W16 N12]' _cell_volume [704.3555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0629 0.4128 0.4175 1 In In1 8 0.1697 0.4099 0.7472 1 In In2 4 0.0000 0.0779 0.2500 1 W W3 8 0.1107 0.0655 0.5775 1 W W4 8 0.2156 0.0918 0.9223 1 N N5 8 0.0755 0.2719 0.0003 1 N N6 4 0.2500 0.2500 0.5000 1 ]
mp-2713606
In4Mg4Na6O48S11Si
data_[Na18Mg12In12Si3S33O144] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8339] _cell_length_b [15.2726] _cell_length_c [22.9235] _cell_angle_alpha [89.8346] _cell_angle_beta [89.8556] _cell_angle_gamma [89.9259] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na6Mg4In4SiS11O48] _chemical_formula_sum '[Na18 Mg12 In12 Si3 S33 O144]' _cell_volume [3092.7330] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0007 0.0035 0.5014 1 Na Na1 1 0.0146 0.3342 0.8302 1 Na Na2 1 0.0331 0.6640 0.1637 1 Na Na3 1 0.1687 0.1812 0.2555 1 Na Na4 1 0.3558 0.0041 0.7448 1 Na Na5 1 0.4723 0.1744 0.6643 1 Na Na6 1 0.4789 0.8249 0.3347 1 Na Na7 1 0.4991 0.5003 0.9986 1 Na Na8 1 0.4993 0.4965 0.5057 1 Na Na9 1 0.5069 0.8223 0.8311 1 Na Na10 1 0.5156 0.1652 0.1629 1 Na Na11 1 0.6412 0.0073 0.2484 1 Na Na12 1 0.6666 0.6807 0.2510 1 Na Na13 1 0.6856 0.3124 0.2518 1 Na Na14 1 0.8243 0.1801 0.7543 1 Na Na15 1 0.9977 0.3280 0.3380 1 Na Na16 1 0.9996 0.6650 0.6706 1 Na Na17 1 0.9996 0.9991 0.9991 1 Mg Mg18 1 0.0005 0.3327 0.1810 1 Mg Mg19 1 0.0011 0.3307 0.4838 1 Mg Mg20 1 0.4877 0.8287 0.1819 1 Mg Mg21 1 0.4889 0.1715 0.8167 1 Mg Mg22 1 0.4981 0.5015 0.6485 1 Mg Mg23 1 0.4992 0.1672 0.0173 1 Mg Mg24 1 0.4996 0.1666 0.5173 1 Mg Mg25 1 0.5002 0.8281 0.6808 1 Mg Mg26 1 0.5028 0.8345 0.4846 1 Mg Mg27 1 0.5080 0.1660 0.3220 1 Mg Mg28 1 0.9978 0.6651 0.8156 1 Mg Mg29 1 0.9999 0.6667 0.0169 1 In In30 1 0.0016 0.0020 0.8511 1 In In31 1 0.0033 0.6685 0.5210 1 In In32 1 0.0081 0.0013 0.6479 1 In In33 1 0.0108 0.3337 0.6810 1 In In34 1 0.0156 0.6657 0.3189 1 In In35 1 0.4884 0.5034 0.1481 1 In In36 1 0.4954 0.5027 0.3519 1 In In37 1 0.4978 0.8325 0.9818 1 In In38 1 0.5003 0.5026 0.8496 1 In In39 1 0.9942 0.0033 0.1488 1 In In40 1 0.9966 0.3332 0.9812 1 In In41 1 0.9975 0.0079 0.3533 1 Si Si42 1 0.1517 0.1502 0.7507 1 Si Si43 1 0.3514 0.6522 0.2496 1 Si Si44 1 0.8484 0.1512 0.2493 1 S S45 1 0.1436 0.4808 0.0822 1 S S46 1 0.1449 0.5132 0.4199 1 S S47 1 0.1500 0.8467 0.7498 1 S S48 1 0.1530 0.8190 0.4187 1 S S49 1 0.1540 0.1856 0.0833 1 S S50 1 0.2004 0.8331 0.0830 1 S S51 1 0.2050 0.5038 0.7497 1 S S52 1 0.2099 0.1687 0.4173 1 S S53 1 0.2891 0.6665 0.9169 1 S S54 1 0.2989 0.9988 0.2506 1 S S55 1 0.3016 0.3340 0.5802 1 S S56 1 0.3494 0.3495 0.2499 1 S S57 1 0.3550 0.3140 0.9179 1 S S58 1 0.3563 0.0202 0.9173 1 S S59 1 0.3569 0.6863 0.5830 1 S S60 1 0.3570 0.9796 0.5829 1 S S61 1 0.6426 0.0168 0.4177 1 S S62 1 0.6449 0.9813 0.0838 1 S S63 1 0.6459 0.3538 0.7491 1 S S64 1 0.6492 0.6492 0.7484 1 S S65 1 0.6495 0.3151 0.4163 1 S S66 1 0.6546 0.6854 0.0833 1 S S67 1 0.7001 0.9961 0.7505 1 S S68 1 0.7002 0.3332 0.0847 1 S S69 1 0.7051 0.6685 0.4169 1 S S70 1 0.7882 0.1666 0.9169 1 S S71 1 0.7916 0.8343 0.5837 1 S S72 1 0.7986 0.4981 0.2490 1 S S73 1 0.8456 0.1857 0.5815 1 S S74 1 0.8498 0.4802 0.5825 1 S S75 1 0.8509 0.8513 0.2493 1 S S76 1 0.8539 0.5219 0.9167 1 S S77 1 0.8558 0.8119 0.9163 1 O O78 1 0.0549 0.1105 0.8062 1 O O79 1 0.0637 0.2446 0.7446 1 O O80 1 0.0753 0.5686 0.0779 1 O O81 1 0.0754 0.4268 0.4263 1 O O82 1 0.0759 0.8844 0.6974 1 O O83 1 0.0799 0.9066 0.4134 1 O O84 1 0.0804 0.7774 0.4701 1 O O85 1 0.0812 0.5510 0.3653 1 O O86 1 0.0848 0.2270 0.0311 1 O O87 1 0.0848 0.7596 0.7589 1 O O88 1 0.0850 0.4365 0.1344 1 O O89 1 0.0865 0.0957 0.0856 1 O O90 1 0.1016 0.9129 0.0877 1 O O91 1 0.1036 0.4261 0.7450 1 O O92 1 0.1052 0.7544 0.0775 1 O O93 1 0.1090 0.2460 0.4216 1 O O94 1 0.1119 0.5835 0.7556 1 O O95 1 0.1144 0.4296 0.0285 1 O O96 1 0.1153 0.0863 0.4174 1 O O97 1 0.1172 0.5710 0.4703 1 O O98 1 0.1200 0.2347 0.1370 1 O O99 1 0.1256 0.7682 0.3645 1 O O100 1 0.1296 0.9046 0.8019 1 O O101 1 0.1342 0.0853 0.6944 1 O O102 1 0.1671 0.6609 0.2535 1 O O103 1 0.1853 0.3238 0.9202 1 O O104 1 0.1854 0.3430 0.2403 1 O O105 1 0.1861 0.9855 0.5828 1 O O106 1 0.1861 0.6770 0.5804 1 O O107 1 0.1875 0.0087 0.9164 1 O O108 1 0.1977 0.6748 0.8642 1 O O109 1 0.1985 0.3463 0.5307 1 O O110 1 0.1987 0.6588 0.9703 1 O O111 1 0.2043 0.0155 0.1980 1 O O112 1 0.2067 0.9775 0.3026 1 O O113 1 0.2154 0.3177 0.6356 1 O O114 1 0.2904 0.8484 0.0287 1 O O115 1 0.2935 0.4877 0.8043 1 O O116 1 0.2947 0.1754 0.3612 1 O O117 1 0.2969 0.8245 0.1346 1 O O118 1 0.3033 0.5125 0.6984 1 O O119 1 0.3108 0.1613 0.4672 1 O O120 1 0.3125 0.5051 0.4158 1 O O121 1 0.3127 0.4876 0.0838 1 O O122 1 0.3171 0.8428 0.7416 1 O O123 1 0.3175 0.8272 0.4251 1 O O124 1 0.3195 0.1786 0.0773 1 O O125 1 0.3329 0.1551 0.7578 1 O O126 1 0.3730 0.5925 0.1918 1 O O127 1 0.3738 0.4025 0.3028 1 O O128 1 0.3857 0.7390 0.6350 1 O O129 1 0.3865 0.0812 0.2590 1 O O130 1 0.3887 0.2645 0.8652 1 O O131 1 0.3900 0.7464 0.9191 1 O O132 1 0.3903 0.5870 0.9145 1 O O133 1 0.3927 0.0716 0.9691 1 O O134 1 0.3948 0.4140 0.5870 1 O O135 1 0.3964 0.9250 0.5328 1 O O136 1 0.3993 0.2561 0.5732 1 O O137 1 0.4071 0.9267 0.2416 1 O O138 1 0.4097 0.9402 0.6386 1 O O139 1 0.4112 0.0605 0.8630 1 O O140 1 0.4117 0.2599 0.2582 1 O O141 1 0.4121 0.2720 0.9710 1 O O142 1 0.4142 0.7277 0.5295 1 O O143 1 0.4222 0.0684 0.5778 1 O O144 1 0.4239 0.5978 0.5883 1 O O145 1 0.4239 0.4039 0.9148 1 O O146 1 0.4278 0.9307 0.9197 1 O O147 1 0.4343 0.3851 0.1987 1 O O148 1 0.4354 0.7467 0.2444 1 O O149 1 0.4396 0.6105 0.3063 1 O O150 1 0.5737 0.9292 0.4233 1 O O151 1 0.5757 0.0691 0.0788 1 O O152 1 0.5771 0.4052 0.4134 1 O O153 1 0.5774 0.3965 0.6985 1 O O154 1 0.5813 0.7374 0.7413 1 O O155 1 0.5813 0.6140 0.8041 1 O O156 1 0.5827 0.2706 0.4666 1 O O157 1 0.5846 0.7263 0.0308 1 O O158 1 0.5847 0.2637 0.7552 1 O O159 1 0.5877 0.9391 0.1376 1 O O160 1 0.5880 0.5953 0.0854 1 O O161 1 0.5904 0.0553 0.3615 1 O O162 1 0.5925 0.9229 0.7422 1 O O163 1 0.6013 0.4130 0.0885 1 O O164 1 0.6057 0.2540 0.0791 1 O O165 1 0.6077 0.0735 0.4671 1 O O166 1 0.6085 0.7464 0.4221 1 O O167 1 0.6123 0.0785 0.7588 1 O O168 1 0.6131 0.9283 0.0312 1 O O169 1 0.6133 0.5868 0.4153 1 O O170 1 0.6157 0.5921 0.6987 1 O O171 1 0.6182 0.2687 0.3605 1 O O172 1 0.6201 0.7353 0.1367 1 O O173 1 0.6209 0.4038 0.8040 1 O O174 1 0.6655 0.1608 0.2586 1 O O175 1 0.6811 0.1762 0.5746 1 O O176 1 0.6843 0.4890 0.5886 1 O O177 1 0.6844 0.5116 0.9140 1 O O178 1 0.6845 0.8510 0.2414 1 O O179 1 0.6858 0.8226 0.9193 1 O O180 1 0.6916 0.1622 0.9687 1 O O181 1 0.6992 0.8262 0.6364 1 O O182 1 0.7020 0.1738 0.8621 1 O O183 1 0.7023 0.5132 0.1972 1 O O184 1 0.7027 0.8418 0.5301 1 O O185 1 0.7059 0.4754 0.3015 1 O O186 1 0.7909 0.9754 0.8030 1 O O187 1 0.7934 0.3248 0.1379 1 O O188 1 0.7935 0.6782 0.3610 1 O O189 1 0.7939 0.3475 0.0316 1 O O190 1 0.7961 0.0120 0.6982 1 O O191 1 0.8075 0.6581 0.4673 1 O O192 1 0.8132 0.0066 0.4163 1 O O193 1 0.8139 0.9887 0.0846 1 O O194 1 0.8139 0.3453 0.7434 1 O O195 1 0.8156 0.6565 0.7548 1 O O196 1 0.8156 0.3254 0.4219 1 O O197 1 0.8199 0.6790 0.0771 1 O O198 1 0.8576 0.0832 0.1943 1 O O199 1 0.8710 0.2319 0.6384 1 O O200 1 0.8801 0.9041 0.3022 1 O O201 1 0.8811 0.5820 0.2572 1 O O202 1 0.8847 0.0857 0.9174 1 O O203 1 0.8862 0.4281 0.5310 1 O O204 1 0.8873 0.5713 0.9698 1 O O205 1 0.8893 0.7620 0.8634 1 O O206 1 0.8894 0.2460 0.9194 1 O O207 1 0.8915 0.9137 0.5866 1 O O208 1 0.8923 0.7542 0.5817 1 O O209 1 0.9010 0.7588 0.2565 1 O O210 1 0.9015 0.4237 0.2408 1 O O211 1 0.9128 0.5635 0.8639 1 O O212 1 0.9141 0.7710 0.9696 1 O O213 1 0.9157 0.4421 0.6367 1 O O214 1 0.9158 0.2327 0.5328 1 O O215 1 0.9180 0.0967 0.5836 1 O O216 1 0.9200 0.5701 0.5794 1 O O217 1 0.9228 0.4316 0.9191 1 O O218 1 0.9250 0.9022 0.9133 1 O O219 1 0.9250 0.2476 0.2407 1 O O220 1 0.9296 0.8853 0.1972 1 O O221 1 0.9466 0.1120 0.3041 1 ]
agm005798015
BiDyF6
data_[Dy3Bi3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Bi 2.0200 1.6000 1.0350 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.2836] _cell_length_b [6.2836] _cell_length_c [15.5456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [DyBiF6] _chemical_formula_sum '[Dy3 Bi3 F18]' _cell_volume [531.5670] _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 Bi Bi1 3 0.0000 0.0000 0.0000 1 F F2 18 0.0073 0.5309 0.2486 1 ]
agm003789058
AgSb2Tc
data_[Tc2Ag2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.0933] _cell_length_b [4.0933] _cell_length_c [9.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TcAgSb2] _chemical_formula_sum '[Tc2 Ag2 Sb4]' _cell_volume [162.6718] _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 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.2500 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.0000 0.5000 0.7500 1 ]
oqmd-8493757
Hf2NSn
data_[Hf4Sn2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2570] _cell_length_b [3.2570] _cell_length_c [14.5473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Hf2SnN] _chemical_formula_sum '[Hf4 Sn2 N2]' _cell_volume [133.6409] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.3333 0.6667 0.0858 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm001200741
CdDy2Hg
data_[Dy2Cd1Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2469] _cell_length_b [5.2469] _cell_length_c [3.7686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy2CdHg] _chemical_formula_sum '[Dy2 Cd1 Hg1]' _cell_volume [103.7473] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 ]
agm001790426
BBrSe2W
data_[B1W1Se2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5294] _cell_length_b [4.5294] _cell_length_c [4.3751] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BWSe2Br] _chemical_formula_sum '[B1 W1 Se2 Br1]' _cell_volume [89.7579] _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 [ B B0 1 0.0000 0.0000 0.0000 1 W W1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
agm005429587
Li4MgTc
data_[Li16Mg4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2029] _cell_length_b [7.2029] _cell_length_c [7.2029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4MgTc] _chemical_formula_sum '[Li16 Mg4 Tc4]' _cell_volume [373.6973] _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 16 0.1268 0.3732 0.8732 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 ]
agm003633621
AgCaPb2
data_[Ca8Ag8Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.9190] _cell_length_b [10.5396] _cell_length_c [18.2013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [CaAgPb2] _chemical_formula_sum '[Ca8 Ag8 Pb16]' _cell_volume [943.6297] _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 [ Ca Ca0 4 0.0000 0.2985 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.2034 1 Ag Ag2 8 0.0000 0.2377 0.3559 1 Pb Pb3 8 0.0000 0.1519 0.1913 1 Pb Pb4 4 0.0000 0.0000 0.4196 1 Pb Pb5 4 0.0000 0.5000 0.4143 1 ]
agm001988728
La2PbTh
data_[La8Th4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Th 1.3000 1.8000 1.0800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0517] _cell_length_b [8.0517] _cell_length_c [8.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La2ThPb] _chemical_formula_sum '[La8 Th4 Pb4]' _cell_volume [521.9937] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2500 0.2500 0.2500 1 Th Th1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
oqmd-2482565
CoIrSbSc
data_[Sc4Co4Sb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Co 1.8800 1.3500 0.7683 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4399] _cell_length_b [6.4399] _cell_length_c [6.4399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScCoSbIr] _chemical_formula_sum '[Sc4 Co4 Sb4 Ir4]' _cell_volume [267.0780] _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 0.2500 0.2500 0.7500 1 Co Co1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm003716743
Ce3HRu
data_[Ce12H4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1770] _cell_length_b [5.2424] _cell_length_c [7.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3HRu] _chemical_formula_sum '[Ce12 H4 Ru4]' _cell_volume [428.1328] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0526 0.0000 0.3136 1 Ce Ce1 4 0.1370 0.5000 0.9118 1 Ce Ce2 4 0.2484 0.5000 0.4130 1 H H3 4 0.0671 0.5000 0.2365 1 Ru Ru4 4 0.1218 0.0000 0.9303 1 ]
agm005114321
HoPbS2
data_[Ho3Pb3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8519] _cell_length_b [3.8519] _cell_length_c [23.7729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoPbS2] _chemical_formula_sum '[Ho3 Pb3 S6]' _cell_volume [305.4670] _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 [ Ho Ho0 3 0.0000 0.0000 0.6668 1 Pb Pb1 3 0.0000 0.0000 0.5002 1 S S2 3 0.0000 0.0000 0.0653 1 S S3 3 0.0000 0.0000 0.2676 1 ]
agm004977218
CoF6Li2Rb
data_[Rb4Li8Co4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.3954] _cell_length_b [10.3501] _cell_length_c [6.0673] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4254] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbLi2CoF6] _chemical_formula_sum '[Rb4 Li8 Co4 F24]' _cell_volume [527.0413] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0863 0.2500 1 Li Li1 8 0.1479 0.3966 0.1671 1 Co Co2 4 0.0000 0.3080 0.7500 1 F F3 8 0.0493 0.3153 0.4523 1 F F4 8 0.1454 0.1743 0.8135 1 F F5 8 0.1537 0.4359 0.8164 1 ]
agm002225545
InNa2Y
data_[Na4Y2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5303] _cell_length_b [5.5303] _cell_length_c [7.0255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na2YIn] _chemical_formula_sum '[Na4 Y2 In2]' _cell_volume [214.8699] _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 0.5000 0.2500 1 Y Y1 2 0.0000 0.0000 0.0000 1 In In2 2 0.0000 0.0000 0.5000 1 ]
agm003665208
Mg4Tb7Y
data_[Tb14Y2Mg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1206] _cell_length_b [5.7448] _cell_length_c [9.7097] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb7YMg4] _chemical_formula_sum '[Tb14 Y2 Mg8]' _cell_volume [717.4959] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0800 0.0000 0.4249 1 Tb Tb1 4 0.2021 0.0000 0.8778 1 Tb Tb2 4 0.2479 0.5000 0.7098 1 Tb Tb3 2 0.0000 0.5000 0.0000 1 Y Y4 2 0.0000 0.0000 0.0000 1 Mg Mg5 4 0.0414 0.5000 0.6983 1 Mg Mg6 4 0.1748 0.5000 0.3450 1 ]
oqmd-3229331
MnTlVZr
data_[Zr4Mn4Tl4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5839] _cell_length_b [6.5839] _cell_length_c [6.5839] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrMnTlV] _chemical_formula_sum '[Zr4 Mn4 Tl4 V4]' _cell_volume [285.3985] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 V V3 4 0.0000 0.0000 0.0000 1 ]
agm002736583
ReRh2Se
data_[Re4Rh8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2819] _cell_length_b [6.2819] _cell_length_c [6.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ReRh2Se] _chemical_formula_sum '[Re4 Rh8 Se4]' _cell_volume [247.9015] _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 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]