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oqmd-7564792
AgEuSSnTe2
data_[Eu4Ag4Sn4Te8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2834] _cell_length_b [14.3044] _cell_length_c [10.9700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuAgSnTe2S] _chemical_formula_sum '[Eu4 Ag4 Sn4 Te8 S4]' _cell_volume [672.1430] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.4808 0.2500 1 Sn Sn2 4 0.0000 0.2710 0.7500 1 Te Te3 8 0.0000 0.3350 0.0760 1 S S4 4 0.0000 0.0786 0.2500 1 ]
agm001272824
EuHoSb
data_[Eu1Ho1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1076] _cell_length_b [5.1076] _cell_length_c [4.3434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [EuHoSb] _chemical_formula_sum '[Eu1 Ho1 Sb1]' _cell_volume [98.1275] _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 [ Eu Eu0 1 0.3333 0.6667 0.3537 1 Ho Ho1 1 0.0000 0.0000 0.8705 1 Sb Sb2 1 0.6667 0.3333 0.7759 1 ]
agm005797367
BrNiS4
data_[Ni4S16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.6555] _cell_length_b [11.6918] _cell_length_c [6.2093] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8657] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NiS4Br] _chemical_formula_sum '[Ni4 S16 Br4]' _cell_volume [534.6045] _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 [ Ni Ni0 4 0.0000 0.0953 0.2500 1 S S1 8 0.1118 0.0768 0.8782 1 S S2 8 0.2314 0.2177 0.3504 1 Br Br3 4 0.0000 0.4294 0.7500 1 ]
oqmd-6398273
Cl6FeGeRb2
data_[Rb8Fe4Ge4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.2201] _cell_length_b [10.2201] _cell_length_c [10.2201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2FeGeCl6] _chemical_formula_sum '[Rb8 Fe4 Ge4 Cl24]' _cell_volume [1067.4995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2413 1 ]
agm004616992
Er3Pr2Te6Tm
data_[Pr4Er6Tm2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.2773] _cell_length_b [4.3360] _cell_length_c [8.8571] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Er3TmTe6] _chemical_formula_sum '[Pr4 Er6 Tm2 Te12]' _cell_volume [718.1380] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1724 0.0000 0.3397 1 Er Er1 4 0.1757 0.0000 0.8383 1 Er Er2 2 0.0000 0.5000 0.5000 1 Tm Tm3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0050 0.0000 0.7542 1 Te Te5 4 0.1596 0.5000 0.5938 1 Te Te6 4 0.1616 0.5000 0.0702 1 ]
agm005519403
CIr3
data_[Ir12C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6241] _cell_length_b [7.6162] _cell_length_c [4.8666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ir3C] _chemical_formula_sum '[Ir12 C4]' _cell_volume [208.4560] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ir Ir0 8 0.1557 0.5681 0.7822 1 Ir Ir1 4 0.0983 0.7500 0.2806 1 C C2 4 0.0875 0.2500 0.3766 1 ]
agm003655550
OPu4Te5
data_[Pu8Te10O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3704] _cell_length_b [4.1387] _cell_length_c [8.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [102.1260] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu4Te5O] _chemical_formula_sum '[Pu8 Te10 O2]' _cell_volume [599.0285] _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 4 0.0035 0.0000 0.7928 1 Pu Pu1 4 0.1531 0.5000 0.0757 1 Te Te2 4 0.1643 0.0000 0.3498 1 Te Te3 4 0.1742 0.0000 0.8105 1 Te Te4 2 0.0000 0.5000 0.5000 1 O O5 2 0.0000 0.5000 0.0000 1 ]
agm005234492
IN
data_[I4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2011] _cell_length_b [5.2011] _cell_length_c [5.2011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IN] _chemical_formula_sum '[I4 N4]' _cell_volume [140.6947] _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 [ I I0 4 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
agm002955759
AlAs2Hf2
data_[Hf4Al2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4115] _cell_length_b [7.4115] _cell_length_c [3.5609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf2AlAs2] _chemical_formula_sum '[Hf4 Al2 As4]' _cell_volume [195.5999] _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 0.1510 0.3490 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 As As2 4 0.1477 0.6477 0.5000 1 ]
agm003982025
Ca2IrPt
data_[Ca4Ir2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1872] _cell_length_b [4.1872] _cell_length_c [9.2794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Ca2IrPt] _chemical_formula_sum '[Ca4 Ir2 Pt2]' _cell_volume [162.6914] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ca Ca1 2 0.0000 0.5000 0.7500 1 Ir Ir2 2 0.0000 0.0000 0.5000 1 Pt Pt3 2 0.0000 0.5000 0.2500 1 ]
agm001131695
Co2HV
data_[V1Co2H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.6781] _cell_length_b [2.6781] _cell_length_c [5.2829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VCo2H] _chemical_formula_sum '[V1 Co2 H1]' _cell_volume [37.8892] _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 [ V V0 1 0.5000 0.5000 0.5000 1 Co Co1 2 0.0000 0.0000 0.2148 1 H H2 1 0.5000 0.5000 0.0000 1 ]
agm003854375
IrP2Y
data_[Y2P4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9900] _cell_length_b [6.1025] _cell_length_c [6.2808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [YP2Ir] _chemical_formula_sum '[Y2 P4 Ir2]' _cell_volume [152.9309] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.5000 1 P P1 4 0.0000 0.0000 0.2022 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
agm004824870
Dy2PmSe4Sr
data_[Sr1Pm1Dy2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.2569] _cell_length_b [4.1542] _cell_length_c [7.2634] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrPm(DySe2)2] _chemical_formula_sum '[Sr1 Pm1 Dy2 Se4]' _cell_volume [207.0125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Dy Dy2 1 0.0000 0.5000 0.5000 1 Dy Dy3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2416 0.0000 0.7339 1 Se Se5 2 0.2519 0.5000 0.2631 1 ]
agm005981594
Li2PaPt8
data_[Li4Pa2Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4983] _cell_length_b [4.0564] _cell_length_c [6.3454] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2872] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2PaPt8] _chemical_formula_sum '[Li4 Pa2 Pt16]' _cell_volume [356.3235] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2270 0.0000 0.6428 1 Pa Pa1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.0510 0.0000 0.7217 1 Pt Pt3 4 0.0952 0.5000 0.4585 1 Pt Pt4 4 0.1405 0.0000 0.1938 1 Pt Pt5 4 0.1852 0.5000 0.9230 1 ]
agm002623415
ISbY3
data_[Y3Sb1I1] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7623] _cell_length_b [5.7623] _cell_length_c [5.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Y3SbI] _chemical_formula_sum '[Y3 Sb1 I1]' _cell_volume [191.3282] _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 3 0.0000 0.0000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
agm002228020
CrCsO2
data_[Cs4Cr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1377] _cell_length_b [12.9339] _cell_length_c [5.8041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsCrO2] _chemical_formula_sum '[Cs4 Cr4 O8]' _cell_volume [385.6902] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.3011 0.2500 1 Cr Cr1 4 0.0000 0.0020 0.2500 1 O O2 8 0.0000 0.0989 0.5033 1 ]
agm004697307
CeHo3Pm3S8
data_[Ce3Pm9Ho9S24] 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 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.9092] _cell_length_b [7.9092] _cell_length_c [19.4617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePm3Ho3S8] _chemical_formula_sum '[Ce3 Pm9 Ho9 S24]' _cell_volume [1054.3304] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.5000 1 Pm Pm1 9 0.0000 0.5000 0.0000 1 Ho Ho2 9 0.0000 0.5000 0.5000 1 S S3 18 0.0112 0.5056 0.7519 1 S S4 6 0.0000 0.0000 0.2457 1 ]
agm004668430
HgO8Os2Rb3
data_[Rb3Hg1Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3019] _cell_length_b [6.3019] _cell_length_c [10.0519] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb3Hg(OsO4)2] _chemical_formula_sum '[Rb3 Hg1 Os2 O8]' _cell_volume [345.7128] _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 0.7117 1 Rb Rb1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 Os Os3 2 0.3333 0.6667 0.1632 1 O O4 6 0.1798 0.8202 0.2264 1 O O5 2 0.3333 0.6667 0.9854 1 ]
agm004922671
BBa2NbO6
data_[Ba4Nb2B2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.4253] _cell_length_b [6.4253] _cell_length_c [7.0146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2NbBO6] _chemical_formula_sum '[Ba4 Nb2 B2 O12]' _cell_volume [289.5954] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 B B2 2 0.0000 0.0000 0.5000 1 O O3 8 0.2159 0.2159 0.0000 1 O O4 4 0.0000 0.0000 0.3163 1 ]
oqmd-9516577
CsHg4Na
data_[Cs2Na2Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.4428] _cell_length_b [8.5402] _cell_length_c [9.0955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CsNaHg4] _chemical_formula_sum '[Cs2 Na2 Hg8]' _cell_volume [422.7860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5607 1 Na Na1 2 0.0000 0.5000 0.4463 1 Hg Hg2 4 0.0000 0.1824 0.1618 1 Hg Hg3 4 0.0000 0.3137 0.8347 1 ]
agm005808953
Ge2O6Th
data_[Th4Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.7171] _cell_length_b [10.1954] _cell_length_c [5.7809] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2013] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Th(GeO3)2] _chemical_formula_sum '[Th4 Ge8 O24]' _cell_volume [600.0503] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.1281 0.7500 1 Ge Ge1 8 0.2016 0.4254 0.7394 1 O O2 8 0.1232 0.0542 0.1428 1 O O3 8 0.1370 0.4822 0.9704 1 O O4 8 0.1489 0.2628 0.6962 1 ]
oqmd-3531863
GeHgOTe
data_[Hg2Ge2Te2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3776] _cell_length_b [4.3776] _cell_length_c [9.7644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HgGeTeO] _chemical_formula_sum '[Hg2 Ge2 Te2 O2]' _cell_volume [187.1155] _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 [ Hg Hg0 2 0.0000 0.5000 0.5676 1 Ge Ge1 2 0.0000 0.5000 0.1556 1 Te Te2 2 0.0000 0.5000 0.8722 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm003828162
CuKMg2
data_[K3Mg6Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9926] _cell_length_b [3.9926] _cell_length_c [26.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KMg2Cu] _chemical_formula_sum '[K3 Mg6 Cu3]' _cell_volume [360.4319] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Mg Mg1 6 0.0000 0.0000 0.2149 1 Cu Cu2 3 -0.0000 -0.0000 0.5000 1 ]
agm003942475
CdLaTa2
data_[La1Ta2Cd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4862] _cell_length_b [3.4862] _cell_length_c [7.8095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaTa2Cd] _chemical_formula_sum '[La1 Ta2 Cd1]' _cell_volume [94.9164] _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 0.5000 0.5000 0.7716 1 Ta Ta1 1 0.0000 0.0000 0.0572 1 Ta Ta2 1 0.5000 0.5000 0.2166 1 Cd Cd3 1 0.0000 0.0000 0.4546 1 ]
agm001098162
PaPmSe2
data_[Pm4Pa4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1500] _cell_length_b [7.1500] _cell_length_c [7.1500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmPaSe2] _chemical_formula_sum '[Pm4 Pa4 Se8]' _cell_volume [365.5237] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
agm005189365
AcHoPmSm
data_[Ac1Pm1Sm1Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5398] _cell_length_b [5.8160] _cell_length_c [7.0489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AcPmSmHo] _chemical_formula_sum '[Ac1 Pm1 Sm1 Ho1]' _cell_volume [145.1192] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.5469 1 Pm Pm1 1 0.5000 0.5000 0.2879 1 Sm Sm2 1 0.0000 0.5000 0.8258 1 Ho Ho3 1 0.0000 0.0000 0.0590 1 ]
agm004620966
ClOs3P2Th6
data_[Th12P4Os6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4795] _cell_length_b [4.1016] _cell_length_c [8.5997] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6416] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th6P2Os3Cl] _chemical_formula_sum '[Th12 P4 Os6 Cl2]' _cell_volume [624.5202] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0033 0.0000 0.7244 1 Th Th1 4 0.1636 0.5000 0.5913 1 Th Th2 4 0.1778 0.5000 0.0750 1 P P3 4 0.1644 0.0000 0.3272 1 Os Os4 4 0.1638 0.0000 0.8322 1 Os Os5 2 0.0000 0.5000 0.5000 1 Cl Cl6 2 0.0000 0.5000 0.0000 1 ]
agm002910086
AsIn2Ir2
data_[In4As2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6569] _cell_length_b [3.6569] _cell_length_c [15.4283] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2AsIr2] _chemical_formula_sum '[In4 As2 Ir4]' _cell_volume [206.3260] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.3935 1 As As1 2 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
oqmd-5649506
InIrPr
data_[Pr4In4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2679] _cell_length_b [4.4446] _cell_length_c [8.5855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrInIr] _chemical_formula_sum '[Pr4 In4 Ir4]' _cell_volume [277.3332] _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 0.0372 0.2500 0.1787 1 In In1 4 0.1425 0.2500 0.5623 1 Ir Ir2 4 0.2449 0.7500 0.3763 1 ]
mp-1216482
CrFe3O16V4
data_[V8Cr2Fe6O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.0457] _cell_length_b [9.0879] _cell_length_c [6.9502] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4377] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [V4CrFe3O16] _chemical_formula_sum '[V8 Cr2 Fe6 O32]' _cell_volume [605.3471] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2281 0.4992 0.5978 1 V V1 2 0.0000 0.2503 0.0000 1 V V2 2 0.0000 0.7503 0.0000 1 Cr Cr3 2 0.0000 0.1808 0.5000 1 Fe Fe4 4 0.2057 0.0003 0.8644 1 Fe Fe5 2 0.0000 0.8135 0.5000 1 O O6 4 0.0456 0.8457 0.7996 1 O O7 4 0.0461 0.1551 0.7998 1 O O8 4 0.1351 0.3420 0.5260 1 O O9 4 0.1360 0.6576 0.5262 1 O O10 4 0.1391 0.0019 0.5415 1 O O11 4 0.1431 0.6461 0.1093 1 O O12 4 0.1432 0.3544 0.1095 1 O O13 4 0.2021 0.0002 0.1426 1 ]
agm001504767
C2MgTeZr
data_[Mg1Zr1Te1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1404] _cell_length_b [4.1404] _cell_length_c [5.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MgZrTeC2] _chemical_formula_sum '[Mg1 Zr1 Te1 C2]' _cell_volume [95.5974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.0000 0.0000 0.5000 1 Te Te2 1 0.5000 0.5000 0.5000 1 C C3 2 0.0000 0.5000 0.0000 1 ]
agm001646487
IrKNaSr2
data_[K1Na1Sr2Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8525] _cell_length_b [5.8525] _cell_length_c [6.0321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaSr2Ir] _chemical_formula_sum '[K1 Na1 Sr2 Ir1]' _cell_volume [206.6084] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Na Na1 1 0.0000 0.0000 0.5000 1 Sr Sr2 2 0.0000 0.5000 0.0000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 ]
oqmd-9127859
Mn2O6Yb
data_[Yb2Mn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7134] _cell_length_b [3.7225] _cell_length_c [6.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1052] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YbMn2O6] _chemical_formula_sum '[Yb2 Mn4 O12]' _cell_volume [233.9012] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.2312 0.0000 0.6611 1 O O2 4 0.0727 0.0000 0.7056 1 O O3 4 0.1397 0.5000 0.1137 1 O O4 4 0.2449 0.0000 0.3882 1 ]
agm004900957
CsHf2O8Te
data_[Cs2Hf4Te2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Hf 1.3000 1.5500 0.8500 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1406] _cell_length_b [6.1954] _cell_length_c [7.9043] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0309] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CsHf2TeO8] _chemical_formula_sum '[Cs2 Hf4 Te2 O16]' _cell_volume [411.9423] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0535 0.5000 0.7485 1 Te Te2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0203 0.2264 0.1808 1 O O4 4 0.1232 0.5000 0.5290 1 O O5 4 0.2254 0.0000 0.0711 1 ]
agm003877640
Ag2PRu
data_[Ag8P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2946] _cell_length_b [6.2946] _cell_length_c [6.2946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ag2PRu] _chemical_formula_sum '[Ag8 P4 Ru4]' _cell_volume [249.4063] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.2500 1 P P2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
agm003747227
Al4NaPd
data_[Na2Al8Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [8.0860] _cell_length_b [3.9849] _cell_length_c [6.8891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NaAl4Pd] _chemical_formula_sum '[Na2 Al8 Pd2]' _cell_volume [221.9813] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.2500 0.0000 0.3948 1 Al Al1 4 0.0548 0.5000 0.6945 1 Al Al2 2 0.0000 0.0000 0.0000 1 Al Al3 2 0.2500 0.5000 0.0607 1 Pd Pd4 2 0.2500 0.0000 0.8073 1 ]
agm005924319
SnY4Zn3
data_[Y12Zn9Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1188] _cell_length_b [5.1188] _cell_length_c [25.3421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y4Zn3Sn] _chemical_formula_sum '[Y12 Zn9 Sn3]' _cell_volume [575.0458] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.1282 1 Y Y1 6 0.0000 0.0000 0.3788 1 Zn Zn2 6 0.0000 0.0000 0.2456 1 Zn Zn3 3 -0.0000 -0.0000 0.5000 1 Sn Sn4 3 0.0000 0.0000 0.0000 1 ]
agm004408826
AuP2Te
data_[Te2P4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7556] _cell_length_b [3.1634] _cell_length_c [7.2178] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7679] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TeP2Au] _chemical_formula_sum '[Te2 P4 Au2]' _cell_volume [199.2621] _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 [ Te Te0 2 0.0000 0.5000 0.0000 1 P P1 4 0.1541 0.0000 0.4239 1 Au Au2 2 0.0000 0.5000 0.5000 1 ]
agm002867818
NbNi2Tl
data_[Nb4Tl4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9112] _cell_length_b [6.9112] _cell_length_c [5.5774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbTlNi2] _chemical_formula_sum '[Nb4 Tl4 Ni8]' _cell_volume [266.3977] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2293 0.2500 0.6250 1 ]
agm004631239
Ac2LaSm3Y6
data_[Ac4La2Sm6Y12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3929] _cell_length_b [11.0717] _cell_length_c [11.9783] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2293] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2La(SmY2)3] _chemical_formula_sum '[Ac4 La2 Sm6 Y12]' _cell_volume [834.3499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3333 0.0000 1 La La1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.0000 0.1666 0.5000 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Y Y4 8 0.2485 0.3340 0.7440 1 Y Y5 4 0.2464 0.0000 0.7441 1 ]
agm005068463
GeI6NpRb
data_[Rb2Np2Ge2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Np 1.3600 1.7500 1.0000 Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [8.0060] _cell_length_b [8.0060] _cell_length_c [16.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [RbNpGeI6] _chemical_formula_sum '[Rb2 Np2 Ge2 I12]' _cell_volume [895.8864] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Np Np1 2 0.3333 0.6667 0.2500 1 Ge Ge2 2 0.3333 0.6667 0.7500 1 I I3 12 0.0081 0.3757 0.6414 1 ]
agm002049679
CPSi2
data_[Si2P1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [3.2525] _cell_length_b [4.4426] _cell_length_c [4.6003] _cell_angle_alpha [80.0893] _cell_angle_beta [71.2170] _cell_angle_gamma [70.7691] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Si2PC] _chemical_formula_sum '[Si2 P1 C1]' _cell_volume [59.2583] _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 [ Si Si0 1 0.2960 0.5960 0.1735 1 Si Si1 1 0.6872 0.1731 0.8550 1 P P2 1 0.3636 0.1429 0.5037 1 C C3 1 0.6753 0.8470 0.1910 1 ]
agm004395409
LaMoTa2
data_[La3Ta6Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ta 1.5000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.1889] _cell_length_b [3.1889] _cell_length_c [28.3704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaTa2Mo] _chemical_formula_sum '[La3 Ta6 Mo3]' _cell_volume [249.8478] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.4954 1 Ta Ta1 3 0.0000 0.0000 0.0048 1 Ta Ta2 3 0.0000 0.0000 0.2607 1 Mo Mo3 3 0.0000 0.0000 0.7391 1 ]
oqmd-3705717
CeK
data_[K4Ce4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1383] _cell_length_b [7.1383] _cell_length_c [7.1383] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KCe] _chemical_formula_sum '[K4 Ce4]' _cell_volume [363.7393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Ce Ce1 4 0.0000 0.0000 0.0000 1 ]
agm005471065
FeRu4Tc
data_[Fe4Tc4Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1010] _cell_length_b [7.1010] _cell_length_c [7.1010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeTcRu4] _chemical_formula_sum '[Fe4 Tc4 Ru16]' _cell_volume [358.0611] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Ru Ru2 16 0.1252 0.3748 0.8748 1 ]
agm004742983
BrF2La2Se
data_[La2Se1Br1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2094] _cell_length_b [4.2094] _cell_length_c [8.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [La2SeBrF2] _chemical_formula_sum '[La2 Se1 Br1 F2]' _cell_volume [133.6449] _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 0.3333 0.6667 0.7222 1 Se Se1 1 0.0000 0.0000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 F F3 2 0.3333 0.6667 0.2388 1 ]
agm001509438
AsIInSe2
data_[In1As1Se2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2218] _cell_length_b [5.2218] _cell_length_c [5.5610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAsSe2I] _chemical_formula_sum '[In1 As1 Se2 I1]' _cell_volume [151.6337] _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 [ In In0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
agm004831089
Pm2PrPuS4
data_[Pm2Pr1Pu1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Pu 1.2800 1.7500 0.9675 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9910] _cell_length_b [4.0207] _cell_length_c [7.0020] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pm2PrPuS4] _chemical_formula_sum '[Pm2 Pr1 Pu1 S4]' _cell_volume [185.7958] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Pm Pm1 1 0.5000 0.0000 0.5000 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Pu Pu3 1 0.0000 0.5000 0.5000 1 S S4 2 0.2471 0.0000 0.7433 1 S S5 2 0.2517 0.5000 0.2563 1 ]
agm005638988
ClLaRu
data_[La6Ru6Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2624] _cell_length_b [4.2624] _cell_length_c [32.6024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaRuCl] _chemical_formula_sum '[La6 Ru6 Cl6]' _cell_volume [512.9747] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.4360 1 Ru Ru1 6 0.0000 0.0000 0.1636 1 Cl Cl2 6 0.0000 0.0000 0.2823 1 ]
agm001614017
HHgNiZr2
data_[Zr2Ni1Hg1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4748] _cell_length_b [4.4748] _cell_length_c [3.9104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Zr2NiHgH] _chemical_formula_sum '[Zr2 Ni1 Hg1 H1]' _cell_volume [78.3030] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.0000 1 Ni Ni1 1 0.0000 0.0000 0.5000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm002890708
LaRbSi2
data_[Rb4La4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3324] _cell_length_b [5.3324] _cell_length_c [21.0263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [RbLaSi2] _chemical_formula_sum '[Rb4 La4 Si8]' _cell_volume [597.8747] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 La La1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.2500 0.1250 1 ]
agm006090960
Cu5LiPd6
data_[Li2Cu10Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2525] _cell_length_b [12.7643] _cell_length_c [6.0611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiCu5Pd6] _chemical_formula_sum '[Li2 Cu10 Pd12]' _cell_volume [328.9942] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.3312 0.0000 1 Cu Cu2 4 0.0000 0.3354 0.5000 1 Cu Cu3 2 0.0000 0.0000 0.5000 1 Pd Pd4 8 0.0000 0.1665 0.2505 1 Pd Pd5 4 0.0000 0.5000 0.2465 1 ]
agm005967338
BePu2Si2
data_[Pu8Be4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7141] _cell_length_b [3.9700] _cell_length_c [9.7913] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2BeSi2] _chemical_formula_sum '[Pu8 Be4 Si8]' _cell_volume [369.8937] _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 [ Pu Pu0 4 0.0058 0.0000 0.6573 1 Pu Pu1 4 0.1994 0.0000 0.1045 1 Be Be2 4 0.2031 0.5000 0.3397 1 Si Si3 4 0.0065 0.5000 0.8800 1 Si Si4 4 0.1813 0.5000 0.5671 1 ]
agm004649488
Pm6Pr3ScSm2
data_[Pm12Pr6Sm4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2947] _cell_length_b [10.9028] _cell_length_c [12.0507] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm6Pr3Sm2Sc] _chemical_formula_sum '[Pm12 Pr6 Sm4 Sc2]' _cell_volume [814.3740] _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 8 0.2458 0.8352 0.2442 1 Pr Pr1 4 0.0000 0.1665 0.5000 1 Pm Pm2 4 0.2485 0.0000 0.7554 1 Pr Pr3 2 0.0000 0.5000 0.5000 1 Sm Sm4 4 0.0000 0.3333 0.0000 1 Sc Sc5 2 0.0000 0.0000 0.0000 1 ]
agm002730215
Cs2OsS
data_[Cs8Os4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Os 2.2000 1.3000 0.6730 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5258] _cell_length_b [8.5258] _cell_length_c [8.5258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2OsS] _chemical_formula_sum '[Cs8 Os4 S4]' _cell_volume [619.7406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004983690
Er6Pm2TbTm
data_[Tb4Pm8Er24Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9621] _cell_length_b [14.9329] _cell_length_c [9.5951] _cell_angle_alpha [90.0000] _cell_angle_beta [98.7607] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TbPm2Er6Tm] _chemical_formula_sum '[Tb4 Pm8 Er24 Tm4]' _cell_volume [1269.1220] _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 0.0191 0.7500 1 Pm Pm1 8 0.2468 0.0518 0.0433 1 Er Er2 8 0.0649 0.1902 0.4426 1 Er Er3 8 0.1017 0.3940 0.6189 1 Er Er4 8 0.2028 0.2234 0.8135 1 Tm Tm5 4 0.0000 0.4072 0.2500 1 ]
agm001176168
GdHfOs4
data_[Gd4Hf4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4973] _cell_length_b [7.4973] _cell_length_c [7.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdHfOs4] _chemical_formula_sum '[Gd4 Hf4 Os16]' _cell_volume [421.4253] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Hf Hf1 4 0.2500 0.2500 0.2500 1 Os Os2 16 0.1247 0.1247 0.6247 1 ]
agm003378312
H4Rb3S4
data_[Rb6H8S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.8181] _cell_length_b [7.2808] _cell_length_c [16.0672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Rb3(HS)4] _chemical_formula_sum '[Rb6 H8 S8]' _cell_volume [680.6122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.2153 1 Rb Rb1 2 0.0000 0.5000 0.0000 1 H H2 8 0.0000 0.1478 0.4381 1 S S3 4 0.0000 0.2743 0.5000 1 S S4 4 0.0000 0.5000 0.1872 1 ]
mp-1111922
Br6K2LiTa
data_[K8Li4Ta4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7099] _cell_length_b [10.7099] _cell_length_c [10.7099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2LiTaBr6] _chemical_formula_sum '[K8 Li4 Ta4 Br24]' _cell_volume [1228.4304] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.0000 1 Ta Ta2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2544 1 ]
agm005190344
HfPdReZr
data_[Hf1Zr1Re1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3117] _cell_length_b [3.3117] _cell_length_c [6.6578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfZrRePd] _chemical_formula_sum '[Hf1 Zr1 Re1 Pd1]' _cell_volume [73.0197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.1173 1 Zr Zr1 1 0.5000 0.5000 0.5940 1 Re Re2 1 0.0000 0.0000 0.3530 1 Pd Pd3 1 0.0000 0.0000 0.8637 1 ]
oqmd-9337771
CeIr2Pr
data_[Ce2Pr2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2582] _cell_length_b [4.1022] _cell_length_c [11.0338] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CePrIr2] _chemical_formula_sum '[Ce2 Pr2 Ir4]' _cell_volume [192.7361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.3540 1 Pr Pr1 2 0.5000 0.0000 0.6448 1 Ir Ir2 2 0.0000 0.0000 0.0757 1 Ir Ir3 2 0.5000 0.0000 0.9255 1 ]
agm002643882
Be2CaIr
data_[Ca4Be8Ir4] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0860] _cell_length_b [6.0860] _cell_length_c [6.0860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaBe2Ir] _chemical_formula_sum '[Ca4 Be8 Ir4]' _cell_volume [225.4197] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Be Be1 8 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm001039786
GaTcW
data_[Ga8Tc8W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5388] _cell_length_b [6.9253] _cell_length_c [10.7278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [GaTcW] _chemical_formula_sum '[Ga8 Tc8 W8]' _cell_volume [411.4964] _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 [ Ga Ga0 8 0.0000 0.1715 0.0000 1 Tc Tc1 8 0.0000 0.0000 0.3769 1 W W2 8 0.2500 0.2500 0.2500 1 ]
agm005479355
CSc5
data_[Sc5C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0475] _cell_length_b [3.0475] _cell_length_c [12.9223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc5C] _chemical_formula_sum '[Sc5 C1]' _cell_volume [120.0137] _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 2 0.0000 0.0000 0.0968 1 Sc Sc1 2 0.5000 0.5000 0.3075 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.0000 1 ]
agm001633615
CdHSc2Tc
data_[Sc2Cd1Tc1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7225] _cell_length_b [4.7225] _cell_length_c [3.5603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2CdTcH] _chemical_formula_sum '[Sc2 Cd1 Tc1 H1]' _cell_volume [79.4000] _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 2 0.0000 0.5000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.5000 1 H H3 1 0.0000 0.0000 0.0000 1 ]
agm003442947
Ho4TlTm2
data_[Ho8Tm4Tl2] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5741] _cell_length_b [6.7254] _cell_length_c [11.5689] _cell_angle_alpha [90.0000] _cell_angle_beta [102.7533] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho4Tm2Tl] _chemical_formula_sum '[Ho8 Tm4 Tl2]' _cell_volume [422.9960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.3360 0.0104 0.7060 1 Ho Ho1 2 0.1134 0.7500 0.1441 1 Ho Ho2 2 0.2195 0.2500 0.4129 1 Tm Tm3 2 0.2164 0.7500 0.4376 1 Tm Tm4 2 0.4547 0.2500 0.0212 1 Tl Tl5 2 0.0140 0.2500 0.1410 1 ]
agm005903533
H2InSn4
data_[In2Sn8H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.1368] _cell_length_b [16.8507] _cell_length_c [3.3782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [In(Sn2H)2] _chemical_formula_sum '[In2 Sn8 H4]' _cell_volume [292.4142] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Sn Sn1 4 0.0000 0.1027 0.5000 1 Sn Sn2 4 0.0000 0.3113 0.0000 1 H H3 4 0.0000 0.2244 0.5000 1 ]
agm006055741
Ag5S5U
data_[U2Ag10S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4591] _cell_length_b [5.3379] _cell_length_c [7.5858] _cell_angle_alpha [90.0000] _cell_angle_beta [110.9717] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [U(AgS)5] _chemical_formula_sum '[U2 Ag10 S10]' _cell_volume [471.0797] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.1526 0.5000 0.8305 1 Ag Ag2 4 0.1676 0.5000 0.3242 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 S S4 4 0.1443 0.0000 0.8117 1 S S5 4 0.1844 0.0000 0.3164 1 S S6 2 0.0000 0.5000 0.0000 1 ]
agm001365535
BiGaGdPm
data_[Pm4Gd4Ga4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6324] _cell_length_b [7.6324] _cell_length_c [7.6324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGdGaBi] _chemical_formula_sum '[Pm4 Gd4 Ga4 Bi4]' _cell_volume [444.6133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2500 0.2500 0.7500 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.5000 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
agm005678863
ScThTl
data_[Th2Sc2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3117] _cell_length_b [5.3117] _cell_length_c [6.5650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ThScTl] _chemical_formula_sum '[Th2 Sc2 Tl2]' _cell_volume [160.4128] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Sc Sc1 2 0.3333 0.6667 0.2500 1 Tl Tl2 2 0.3333 0.6667 0.7500 1 ]
agm004224236
AsCo2Cu
data_[Co4Cu2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.5931] _cell_length_b [3.5931] _cell_length_c [7.4857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Co2CuAs] _chemical_formula_sum '[Co4 Cu2 As2]' _cell_volume [96.6421] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.0000 0.5000 0.7500 1 Cu Cu2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.2500 1 ]
agm006109072
Er8MgTb5
data_[Tb10Er16Mg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.5144] _cell_length_b [9.5144] _cell_length_c [9.8759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Tb5Er8Mg] _chemical_formula_sum '[Tb10 Er16 Mg2]' _cell_volume [894.0140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1047 0.7901 0.9204 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Er Er2 8 0.0692 0.6740 0.5922 1 Er Er3 8 0.0888 0.8190 0.2537 1 Mg Mg4 2 0.0000 0.5000 0.2500 1 ]
agm001600616
HfMg2TaY
data_[Y1Hf1Mg2Ta1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0873] _cell_length_b [5.0873] _cell_length_c [5.0619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YHfMg2Ta] _chemical_formula_sum '[Y1 Hf1 Mg2 Ta1]' _cell_volume [131.0077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Mg Mg2 2 0.0000 0.5000 0.0000 1 Ta Ta3 1 0.5000 0.5000 0.5000 1 ]
agm005745717
Dy2Ga6Mn
data_[Dy8Mn4Ga24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.7345] _cell_length_b [8.7345] _cell_length_c [8.7345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Dy2MnGa6] _chemical_formula_sum '[Dy8 Mn4 Ga24]' _cell_volume [666.3644] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Ga Ga2 24 0.0000 0.0000 0.2802 1 ]
agm004822785
AsNSe2Tb4
data_[Tb4As1Se2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8464] _cell_length_b [3.9174] _cell_length_c [7.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8074] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb4AsSe2N] _chemical_formula_sum '[Tb4 As1 Se2 N1]' _cell_volume [177.9017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.2155 0.5000 0.2101 1 Tb Tb1 2 0.2296 0.0000 0.7814 1 As As2 1 0.5000 0.5000 0.0000 1 Se Se3 1 0.0000 0.5000 0.5000 1 Se Se4 1 0.5000 0.0000 0.5000 1 N N5 1 0.0000 0.0000 0.0000 1 ]
agm004926818
Au6BeSiSm2
data_[Sm6Be3Si3Au18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.6043] _cell_length_b [6.6043] _cell_length_c [16.3609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sm2BeSiAu6] _chemical_formula_sum '[Sm6 Be3 Si3 Au18]' _cell_volume [617.9959] _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 [ Sm Sm0 6 0.0000 0.0000 0.2070 1 Be Be1 3 0.0000 0.0000 0.0000 1 Si Si2 3 -0.0000 0.0000 0.5000 1 Au Au3 18 0.0315 0.5811 0.2730 1 ]
agm005813865
AlF6Ru
data_[Al2Ru2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [4.8227] _cell_length_b [4.8227] _cell_length_c [9.0399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [AlRuF6] _chemical_formula_sum '[Al2 Ru2 F12]' _cell_volume [182.0847] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Ru Ru1 2 0.3333 0.6667 0.2500 1 F F2 12 0.0078 0.3159 0.1167 1 ]
agm001431757
Ga2NPZn
data_[Zn1Ga2P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7467] _cell_length_b [4.7467] _cell_length_c [4.4994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnGa2PN] _chemical_formula_sum '[Zn1 Ga2 P1 N1]' _cell_volume [101.3789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm005430625
AsSeTa4
data_[Ta16As4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7945] _cell_length_b [7.7945] _cell_length_c [7.7945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ta4AsSe] _chemical_formula_sum '[Ta16 As4 Se4]' _cell_volume [473.5490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 16 0.1248 0.3752 0.8752 1 As As1 4 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm004980367
ErPm2ScTm6
data_[Pm8Er4Tm24Sc4] 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 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.9006] _cell_length_b [14.6883] _cell_length_c [9.4794] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9151] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pm2ErTm6Sc] _chemical_formula_sum '[Pm8 Er4 Tm24 Sc4]' _cell_volume [1224.3243] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2484 0.0510 0.5458 1 Er Er1 4 0.0000 0.0178 0.2500 1 Tm Tm2 8 0.0637 0.1912 0.9418 1 Tm Tm3 8 0.1013 0.3952 0.1164 1 Tm Tm4 8 0.2072 0.2203 0.3096 1 Sc Sc5 4 0.0000 0.4092 0.7500 1 ]
agm001376565
AuCeInTb
data_[Tb4Ce4In4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5123] _cell_length_b [7.5123] _cell_length_c [7.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbCeInAu] _chemical_formula_sum '[Tb4 Ce4 In4 Au4]' _cell_volume [423.9488] _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 0.7500 1 Ce Ce1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm005862533
AcHf2N3
data_[Ac2Hf4N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5292] _cell_length_b [4.4344] _cell_length_c [11.4451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AcHf2N3] _chemical_formula_sum '[Ac2 Hf4 N6]' _cell_volume [179.1169] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.5000 1 Hf Hf1 4 0.0000 0.5000 0.1855 1 N N2 4 0.0000 0.0000 0.1955 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm001354003
AgCeSmTc
data_[Ce4Sm4Tc4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1550] _cell_length_b [7.1550] _cell_length_c [7.1550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeSmTcAg] _chemical_formula_sum '[Ce4 Sm4 Tc4 Ag4]' _cell_volume [366.2965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.0000 0.0000 0.0000 1 ]
agm006120445
Br6K5Na
data_[K10Na2Br12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0663] _cell_length_b [13.9821] _cell_length_c [8.0601] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5548] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K5NaBr6] _chemical_formula_sum '[K10 Na2 Br12]' _cell_volume [856.6247] _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 0.1687 0.5000 1 K K1 4 0.0000 0.3331 0.0000 1 K K2 2 0.0000 0.5000 0.5000 1 Na Na3 2 0.0000 0.0000 0.0000 1 Br Br4 8 0.2400 0.1593 0.2418 1 Br Br5 4 0.2375 0.0000 0.7607 1 ]
agm002869726
O2RbRu
data_[Rb4Ru4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.3440] _cell_length_b [5.3440] _cell_length_c [10.5807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [RbRuO2] _chemical_formula_sum '[Rb4 Ru4 O8]' _cell_volume [302.1706] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0978 0.2500 0.1250 1 ]
oqmd-2226810
MnO4
data_[Mn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [5.6140] _cell_length_b [5.6140] _cell_length_c [3.8821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [MnO4] _chemical_formula_sum '[Mn2 O8]' _cell_volume [122.3536] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.2354 0.2420 1 ]
agm001078384
Ni4RhV2
data_[V4Ni8Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.5082] _cell_length_b [4.5082] _cell_length_c [11.3706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2Ni4Rh] _chemical_formula_sum '[V4 Ni8 Rh2]' _cell_volume [231.0895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.4041 1 Ni Ni1 4 0.0000 0.0000 0.2124 1 Ni Ni2 4 0.0000 0.5000 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 ]
oqmd-3758595
MoN
data_[Mo4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.4895] _cell_length_b [3.4027] _cell_length_c [4.8475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [MoN] _chemical_formula_sum '[Mo4 N4]' _cell_volume [90.5478] _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 [ Mo Mo0 2 0.0000 0.5000 0.0000 1 Mo Mo1 2 0.2500 0.0000 0.4652 1 N N2 2 0.2500 0.0000 0.0681 1 N N3 2 0.2500 0.5000 0.6588 1 ]
oqmd-5674622
Cl3Li2Rb
data_[Rb2Li4Cl6] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3262] _cell_length_b [5.1692] _cell_length_c [12.4058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RbLi2Cl3] _chemical_formula_sum '[Rb2 Li4 Cl6]' _cell_volume [277.4316] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Li Li1 4 0.0000 0.0000 0.3079 1 Cl Cl2 4 0.0000 0.5000 0.2831 1 Cl Cl3 2 0.0000 0.0000 0.5000 1 ]
mp-1209695
Mg4Ni7Sm23
data_[Sm46Mg8Ni14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [9.8885] _cell_length_b [9.8885] _cell_length_c [22.3893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Sm23Mg4Ni7] _chemical_formula_sum '[Sm46 Mg8 Ni14]' _cell_volume [1895.9657] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 6 0.0792 0.5396 0.5854 1 Sm Sm1 6 0.0854 0.5427 0.8562 1 Sm Sm2 6 0.1287 0.8713 0.1339 1 Sm Sm3 6 0.2050 0.4099 0.2818 1 Sm Sm4 6 0.2076 0.4151 0.7191 1 Sm Sm5 6 0.2079 0.4157 0.4478 1 Sm Sm6 6 0.2112 0.4225 0.9910 1 Sm Sm7 2 0.0000 0.0000 0.0005 1 Sm Sm8 2 0.3333 0.6667 0.1447 1 Mg Mg9 6 0.1058 0.2116 0.8630 1 Mg Mg10 2 0.0000 0.0000 0.2499 1 Ni Ni11 6 0.0425 0.5212 0.2100 1 Ni Ni12 6 0.1433 0.2866 0.5645 1 Ni Ni13 2 0.3333 0.6667 0.3634 1 ]
agm004568219
Er2Ga4Tm2Zn
data_[Er4Tm4Zn2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.8911] _cell_length_b [6.8911] _cell_length_c [8.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Er2Tm2ZnGa4] _chemical_formula_sum '[Er4 Tm4 Zn2 Ga8]' _cell_volume [410.9210] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.3119 1 Tm Tm1 4 0.0000 0.5000 0.2500 1 Zn Zn2 2 0.0000 0.0000 0.0000 1 Ga Ga3 8 0.2478 0.2478 0.0000 1 ]
agm005144668
NaO5PtSm2
data_[Na2Sm4Pt2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.7237] _cell_length_b [6.7237] _cell_length_c [5.8429] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [NaSm2PtO5] _chemical_formula_sum '[Na2 Sm4 Pt2 O10]' _cell_volume [264.1480] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Sm Sm1 4 0.1764 0.3236 0.5000 1 Pt Pt2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1361 0.6361 0.2560 1 O O4 2 0.0000 0.0000 0.5000 1 ]
oqmd-6774335
Al4Cu2MgSc
data_[Mg2Sc2Al8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.7317] _cell_length_b [4.6495] _cell_length_c [14.7686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgSc(Al2Cu)2] _chemical_formula_sum '[Mg2 Sc2 Al8 Cu4]' _cell_volume [393.5795] _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 [ Mg Mg0 2 0.0000 0.0000 0.8791 1 Sc Sc1 2 0.0000 0.0000 0.0886 1 Al Al2 4 0.2632 0.0000 0.4212 1 Al Al3 4 0.2843 0.0000 0.5977 1 Cu Cu4 2 0.0000 0.0000 0.2839 1 Cu Cu5 2 0.0000 0.0000 0.7105 1 ]
agm003663507
Ho6In4Pm
data_[Pm1Ho6In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [10.0702] _cell_length_b [10.0702] _cell_length_c [3.7079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Pm(Ho3In2)2] _chemical_formula_sum '[Pm1 Ho6 In4]' _cell_volume [325.6372] _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 1 0.0000 0.0000 0.0000 1 Ho Ho1 3 0.1907 0.3814 0.5000 1 Ho Ho2 3 0.5375 0.0749 0.0000 1 In In3 3 0.3261 0.1630 0.5000 1 In In4 1 0.3333 0.6667 0.0000 1 ]
agm005660846
PmTb2Th6
data_[Tb2Pm1Th6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.5456] _cell_length_b [3.5456] _cell_length_c [27.0674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Tb2PmTh6] _chemical_formula_sum '[Tb2 Pm1 Th6]' _cell_volume [294.6805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.6697 1 Pm Pm1 1 0.6667 0.3333 0.0000 1 Th Th2 2 0.3333 0.6667 0.1123 1 Th Th3 2 0.6667 0.3333 0.2205 1 Th Th4 2 0.6667 0.3333 0.5613 1 ]
agm003919625
FeInSb2
data_[In2Fe2Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3971] _cell_length_b [4.8225] _cell_length_c [11.7140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [InFeSb2] _chemical_formula_sum '[In2 Fe2 Sb4]' _cell_volume [191.9050] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.5000 0.0000 0.6720 1 Fe Fe1 2 0.0000 0.0000 0.4882 1 Sb Sb2 2 0.0000 0.0000 0.0138 1 Sb Sb3 2 0.5000 0.0000 0.3262 1 ]
agm004815228
AsPa4RuTe2
data_[Pa4Te2As1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.3041] _cell_length_b [4.0306] _cell_length_c [7.4975] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5443] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pa4Te2AsRu] _chemical_formula_sum '[Pa4 Te2 As1 Ru1]' _cell_volume [210.4576] _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 2 0.2491 0.5000 0.2160 1 Pa Pa1 2 0.2759 0.0000 0.7934 1 Te Te2 1 0.0000 0.5000 0.5000 1 Te Te3 1 0.5000 0.0000 0.5000 1 As As4 1 0.0000 0.0000 0.0000 1 Ru Ru5 1 0.5000 0.5000 0.0000 1 ]
agm004017070
ClTl2W
data_[Tl4W2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.0733] _cell_length_b [3.0897] _cell_length_c [5.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5135] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl2WCl] _chemical_formula_sum '[Tl4 W2 Cl2]' _cell_volume [180.8351] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.2892 0.5000 0.3350 1 Tl Tl1 2 0.4810 0.5000 0.9656 1 W W2 2 0.0363 0.5000 0.4594 1 Cl Cl3 2 0.1935 0.0000 0.7399 1 ]
agm001034038
FePaS
data_[Pa2Fe2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.6277] _cell_length_b [4.8343] _cell_length_c [6.1154] _cell_angle_alpha [90.0000] _cell_angle_beta [94.6886] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PaFeS] _chemical_formula_sum '[Pa2 Fe2 S2]' _cell_volume [106.8876] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.2689 0.2500 0.2166 1 Fe Fe1 2 0.3897 0.7500 0.4819 1 S S2 2 0.1734 0.2500 0.7614 1 ]
agm003850842
Au2ClZr
data_[Zr1Au2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1387] _cell_length_b [3.1387] _cell_length_c [8.8172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrAu2Cl] _chemical_formula_sum '[Zr1 Au2 Cl1]' _cell_volume [86.8618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.7606 1 Au Au1 1 0.0000 0.0000 0.9752 1 Au Au2 1 0.5000 0.5000 0.1900 1 Cl Cl3 1 0.0000 0.0000 0.5742 1 ]