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agm005138109
B2BeIr5Nb2
data_[Be2Nb4B4Ir10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4544] _cell_length_b [9.4544] _cell_length_c [2.8458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [BeNb2B2Ir5] _chemical_formula_sum '[Be2 Nb4 B4 Ir10]' _cell_volume [254.3719] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.1845 0.3155 0.0000 1 B B2 4 0.1299 0.6299 0.0000 1 Ir Ir3 8 0.0548 0.7943 0.5000 1 Ir Ir4 2 0.0000 0.5000 0.5000 1 ]
agm005190719
NdPmSTe
data_[Pm3Nd3Te3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0769] _cell_length_b [4.0769] _cell_length_c [23.2375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [PmNdTeS] _chemical_formula_sum '[Pm3 Nd3 Te3 S3]' _cell_volume [334.4931] _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 [ Pm Pm0 3 0.0000 0.0000 0.9869 1 Nd Nd1 3 0.0000 0.0000 0.1423 1 Te Te2 3 0.0000 0.0000 0.5657 1 S S3 3 0.0000 0.0000 0.3961 1 ]
agm003502021
Ag6BiGa2
data_[Ga4Ag12Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.7135] _cell_length_b [8.2671] _cell_length_c [3.1933] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2Ag6Bi] _chemical_formula_sum '[Ga4 Ag12 Bi2]' _cell_volume [361.5447] _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 [ Ga Ga0 4 0.1517 0.5000 0.5175 1 Ag Ag1 8 0.1791 0.1733 0.2337 1 Ag Ag2 4 0.0000 0.3336 0.0000 1 Bi Bi3 2 0.0000 0.0000 0.5000 1 ]
agm004482752
Cl6NRb2Ti
data_[Rb8Ti4N4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6236] _cell_length_b [10.6236] _cell_length_c [10.6236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TiNCl6] _chemical_formula_sum '[Rb8 Ti4 N4 Cl24]' _cell_volume [1198.9832] _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 Ti Ti1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 Cl Cl3 24 0.0000 0.0000 0.2221 1 ]
agm004707324
Ac3B4O12Pm
data_[Ac9Pm3B12O36] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [10.5330] _cell_length_b [10.5330] _cell_length_c [9.4007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Ac3Pm(BO3)4] _chemical_formula_sum '[Ac9 Pm3 B12 O36]' _cell_volume [903.2255] _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 [ Ac Ac0 9 0.0000 0.5134 0.0000 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 B B2 9 0.0000 0.4847 0.5000 1 B B3 3 0.0000 0.0000 0.5000 1 O O4 18 0.0204 0.1992 0.8446 1 O O5 9 0.0000 0.6152 0.5000 1 O O6 9 0.0000 0.8694 0.5000 1 ]
agm004148361
BrP2Zn
data_[Zn1P2Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3164] _cell_length_b [3.3164] _cell_length_c [8.6200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnP2Br] _chemical_formula_sum '[Zn1 P2 Br1]' _cell_volume [94.8081] _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 0.4905 1 P P1 1 0.0000 0.0000 0.2229 1 P P2 1 0.5000 0.5000 0.1431 1 Br Br3 1 0.5000 0.5000 0.6435 1 ]
agm005799675
Cl6ThTl
data_[Th2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0752] _cell_length_b [9.0142] _cell_length_c [14.3638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ThTlCl6] _chemical_formula_sum '[Th2 Tl2 Cl12]' _cell_volume [527.6552] _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 0.9930 1 Tl Tl1 2 0.5000 0.0000 0.5070 1 Cl Cl2 4 0.0000 0.2155 0.4128 1 Cl Cl3 4 0.5000 0.1681 0.0875 1 Cl Cl4 2 0.0000 0.0000 0.6365 1 Cl Cl5 2 0.5000 0.0000 0.8628 1 ]
oqmd-6188605
CaCuSi3Tb
data_[Ca8Tb8Cu8Si24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [8.0192] _cell_length_b [8.2619] _cell_length_c [13.9926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [CaTbCuSi3] _chemical_formula_sum '[Ca8 Tb8 Cu8 Si24]' _cell_volume [927.0566] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 8 0.2500 0.2500 0.2500 1 Tb Tb1 8 0.0000 0.2432 0.0000 1 Si Si2 16 0.2454 0.0000 0.4167 1 Si Si3 8 0.0000 0.0000 0.1672 1 Cu Cu4 8 0.0000 0.0000 0.3333 1 ]
agm001133990
AgNdSr2
data_[Sr2Nd1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8056] _cell_length_b [3.8056] _cell_length_c [10.1896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2NdAg] _chemical_formula_sum '[Sr2 Nd1 Ag1]' _cell_volume [147.5756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2028 1 Nd Nd1 1 0.5000 0.5000 0.5000 1 Ag Ag2 1 0.5000 0.5000 0.0000 1 ]
agm003608713
DyNdTh
data_[Nd4Dy4Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.3336] _cell_length_b [4.7652] _cell_length_c [8.4443] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NdDyTh] _chemical_formula_sum '[Nd4 Dy4 Th4]' _cell_volume [433.5834] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.1742 0.5000 0.1307 1 Dy Dy1 4 0.0957 0.5000 0.6933 1 Th Th2 4 0.1356 0.0000 0.4281 1 ]
mp-1229001
Ba8Cu15O35Sm5Sr2
data_[Ba8Sr2Sm5Cu15O35] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8504] _cell_length_b [3.9443] _cell_length_c [58.6675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ba8Sr2Sm5(Cu3O7)5] _chemical_formula_sum '[Ba8 Sr2 Sm5 Cu15 O35]' _cell_volume [890.9896] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.0357 1 Ba Ba1 1 0.5000 0.5000 0.1640 1 Ba Ba2 1 0.5000 0.5000 0.2358 1 Ba Ba3 1 0.5000 0.5000 0.3641 1 Ba Ba4 1 0.5000 0.5000 0.4359 1 Ba Ba5 1 0.5000 0.5000 0.5641 1 Ba Ba6 1 0.5000 0.5000 0.6360 1 Ba Ba7 1 0.5000 0.5000 0.8356 1 Sr Sr8 1 0.5000 0.5000 0.7640 1 Sr Sr9 1 0.5000 0.5000 0.9640 1 Sm Sm10 1 0.5000 0.5000 0.1000 1 Sm Sm11 1 0.5000 0.5000 0.3000 1 Sm Sm12 1 0.5000 0.5000 0.5000 1 Sm Sm13 1 0.5000 0.5000 0.7005 1 Sm Sm14 1 0.5000 0.5000 0.9005 1 Cu Cu15 1 0.0000 0.0000 0.0696 1 Cu Cu16 1 0.0000 0.0000 0.1304 1 Cu Cu17 1 0.0000 0.0000 0.2000 1 Cu Cu18 1 0.0000 0.0000 0.2696 1 Cu Cu19 1 0.0000 0.0000 0.3304 1 Cu Cu20 1 0.0000 0.0000 0.4000 1 Cu Cu21 1 0.0000 0.0000 0.4696 1 Cu Cu22 1 0.0000 0.0000 0.5304 1 Cu Cu23 1 0.0000 0.0000 0.6000 1 Cu Cu24 1 0.0000 0.0000 0.6698 1 Cu Cu25 1 0.0000 0.0000 0.7311 1 Cu Cu26 1 0.0000 0.0000 0.7995 1 Cu Cu27 1 0.0000 0.0000 0.8698 1 Cu Cu28 1 0.0000 0.0000 0.9311 1 Cu Cu29 1 0.0000 0.0000 0.9995 1 O O30 1 0.0000 0.0000 0.0314 1 O O31 1 0.0000 0.0000 0.1682 1 O O32 1 0.0000 0.0000 0.2319 1 O O33 1 0.0000 0.0000 0.3682 1 O O34 1 0.0000 0.0000 0.4318 1 O O35 1 0.0000 0.0000 0.5682 1 O O36 1 0.0000 0.0000 0.6319 1 O O37 1 0.0000 0.0000 0.7676 1 O O38 1 0.0000 0.0000 0.8314 1 O O39 1 0.0000 0.0000 0.9676 1 O O40 1 0.0000 0.5000 0.0745 1 O O41 1 0.0000 0.5000 0.1254 1 O O42 1 0.0000 0.5000 0.2000 1 O O43 1 0.0000 0.5000 0.2746 1 O O44 1 0.0000 0.5000 0.3254 1 O O45 1 0.0000 0.5000 0.4000 1 O O46 1 0.0000 0.5000 0.4746 1 O O47 1 0.0000 0.5000 0.5254 1 O O48 1 0.0000 0.5000 0.6000 1 O O49 1 0.0000 0.5000 0.6750 1 O O50 1 0.0000 0.5000 0.7266 1 O O51 1 0.0000 0.5000 0.7982 1 O O52 1 0.0000 0.5000 0.8749 1 O O53 1 0.0000 0.5000 0.9265 1 O O54 1 0.0000 0.5000 0.9982 1 O O55 1 0.5000 0.0000 0.0750 1 O O56 1 0.5000 0.0000 0.1249 1 O O57 1 0.5000 0.0000 0.2751 1 O O58 1 0.5000 0.0000 0.3250 1 O O59 1 0.5000 0.0000 0.4750 1 O O60 1 0.5000 0.0000 0.5250 1 O O61 1 0.5000 0.0000 0.6753 1 O O62 1 0.5000 0.0000 0.7255 1 O O63 1 0.5000 0.0000 0.8753 1 O O64 1 0.5000 0.0000 0.9255 1 ]
agm004875282
I2KO8U
data_[K1U1I2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.4751] _cell_length_b [6.4751] _cell_length_c [7.4302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [KU(IO4)2] _chemical_formula_sum '[K1 U1 I2 O8]' _cell_volume [269.7915] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.8109 1 O O3 6 0.1541 0.3082 0.8267 1 O O4 2 0.3333 0.6667 0.5714 1 ]
agm004964259
FeO6Rb2Tc
data_[Rb2Fe1Tc1O6] 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 Tc 1.9000 1.3500 0.7417 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.2519] _cell_length_b [6.2519] _cell_length_c [5.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb2FeTcO6] _chemical_formula_sum '[Rb2 Fe1 Tc1 O6]' _cell_volume [175.1727] _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 0.7653 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 O O3 6 0.1387 0.2775 0.2293 1 ]
agm004117912
FeYZn2
data_[Y1Zn2Fe1] 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 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1152] _cell_length_b [4.1152] _cell_length_c [4.2759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YZn2Fe] _chemical_formula_sum '[Y1 Zn2 Fe1]' _cell_volume [72.4118] _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 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 Fe Fe2 1 0.5000 0.5000 0.5000 1 ]
agm005158028
CuNd2ScTe5
data_[Nd8Sc4Cu4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.2648] _cell_length_b [18.8599] _cell_length_c [12.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Nd2ScCuTe5] _chemical_formula_sum '[Nd8 Sc4 Cu4 Te20]' _cell_volume [1031.9805] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.1104 0.6879 1 Nd Nd1 4 0.0000 0.1262 0.3059 1 Sc Sc2 4 0.0000 0.1882 0.0104 1 Cu Cu3 4 0.0000 0.4251 0.4576 1 Te Te4 4 0.0000 0.0443 0.0631 1 Te Te5 4 0.0000 0.2856 0.6645 1 Te Te6 4 0.0000 0.3072 0.3476 1 Te Te7 4 0.0000 0.3491 0.0001 1 Te Te8 4 0.0000 0.5000 0.7869 1 ]
agm002958165
AsPd2Rh2
data_[As2Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1756] _cell_length_b [6.1756] _cell_length_c [4.2308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [As(PdRh)2] _chemical_formula_sum '[As2 Pd4 Rh4]' _cell_volume [161.3550] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.1641 0.6641 0.5000 1 Rh Rh2 4 0.1465 0.3535 0.0000 1 ]
oqmd-6818219
Co2IrOsTa2Zn2
data_[Ta2Zn2Co2Ir1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3131] _cell_length_b [4.3131] _cell_length_c [6.1072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ta2Zn2Co2IrOs] _chemical_formula_sum '[Ta2 Zn2 Co2 Ir1 Os1]' _cell_volume [113.6118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.5000 0.2515 1 Zn Zn1 2 0.0000 0.5000 0.7492 1 Co Co2 1 0.0000 0.0000 0.5000 1 Co Co3 1 0.5000 0.5000 0.0000 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 Os Os5 1 0.5000 0.5000 0.5000 1 ]
agm001182902
EuPmPu4
data_[Pm4Eu4Pu16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Eu 1.2000 1.8500 1.1985 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9913] _cell_length_b [8.9913] _cell_length_c [8.9913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmEuPu4] _chemical_formula_sum '[Pm4 Eu4 Pu16]' _cell_volume [726.8997] _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 Eu Eu1 4 0.2500 0.2500 0.2500 1 Pu Pu2 16 0.1256 0.1256 0.6256 1 ]
agm003487452
O6TeTl2
data_[Tl4Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0876] _cell_length_b [5.4030] _cell_length_c [10.4403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tl2TeO6] _chemical_formula_sum '[Tl4 Te2 O12]' _cell_volume [230.5746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.3357 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.2393 0.8504 1 O O3 4 0.0000 0.2823 0.5000 1 ]
agm001524571
AlCaFIn2
data_[Ca1Al1In2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4668] _cell_length_b [5.4668] _cell_length_c [4.0290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAlIn2F] _chemical_formula_sum '[Ca1 Al1 In2 F1]' _cell_volume [120.4090] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm004386452
BaPZr2
data_[Ba2Zr4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3480] _cell_length_b [10.3778] _cell_length_c [3.7227] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BaZr2P] _chemical_formula_sum '[Ba2 Zr4 P2]' _cell_volume [199.0395] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.0000 1 Zr Zr1 4 0.2500 0.2500 0.0000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
agm001918491
AlCaTlZn
data_[Ca4Al4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1305] _cell_length_b [7.1305] _cell_length_c [7.1305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaAlTlZn] _chemical_formula_sum '[Ca4 Al4 Tl4 Zn4]' _cell_volume [362.5375] _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 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Zn Zn3 4 0.2500 0.2500 0.2500 1 ]
agm002132971
AgHgU2
data_[U8Ag4Hg4] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3435] _cell_length_b [7.3435] _cell_length_c [7.3435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [U2AgHg] _chemical_formula_sum '[U8 Ag4 Hg4]' _cell_volume [396.0065] _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 [ U U0 8 0.2500 0.2500 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
agm004314288
AsBrZr2
data_[Zr6As3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6174] _cell_length_b [3.6174] _cell_length_c [27.4267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Zr2AsBr] _chemical_formula_sum '[Zr6 As3 Br3]' _cell_volume [310.8131] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 3 0.0000 0.0000 0.0014 1 Zr Zr1 3 0.0000 0.0000 0.7536 1 As As2 3 0.0000 0.0000 0.4777 1 Br Br3 3 0.0000 0.0000 0.2674 1 ]
agm004737023
Ca4MnN8Pa3
data_[Ca12Pa9Mn3N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pa 1.5000 1.8000 1.0400 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9976] _cell_length_b [6.9976] _cell_length_c [17.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4Pa3MnN8] _chemical_formula_sum '[Ca12 Pa9 Mn3 N24]' _cell_volume [723.6694] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 Pa Pa2 9 0.0000 0.5000 0.0000 1 Mn Mn3 3 -0.0000 -0.0000 0.0000 1 N N4 18 0.0183 0.5092 0.2610 1 N N5 6 0.0000 0.0000 0.2600 1 ]
agm005814978
Cd2Tb6Tc
data_[Tb6Cd2Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.5210] _cell_length_b [8.5210] _cell_length_c [3.9683] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tb6Cd2Tc] _chemical_formula_sum '[Tb6 Cd2 Tc1]' _cell_volume [249.5260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.3930 0.5000 1 Tb Tb1 3 0.0000 0.7600 0.0000 1 Cd Cd2 2 0.3333 0.6667 0.0000 1 Tc Tc3 1 0.0000 0.0000 0.5000 1 ]
agm005659064
Ba4Na3O2
data_[Ba8Na6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.3552] _cell_length_b [4.4096] _cell_length_c [11.0663] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba4Na3O2] _chemical_formula_sum '[Ba8 Na6 O4]' _cell_volume [776.1863] _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 0.1483 0.0000 0.4587 1 Ba Ba1 4 0.2100 0.5000 0.1669 1 Na Na2 4 0.0649 0.5000 0.7733 1 Na Na3 2 0.0000 0.0000 0.0000 1 O O4 4 0.2076 0.5000 0.3841 1 ]
agm2000011564
CrO
data_[Cr4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [4.1320] _cell_length_b [4.1208] _cell_length_c [18.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [CrO] _chemical_formula_sum '[Cr4 O4]' _cell_volume [310.3456] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.2500 0.0000 0.0720 1 Cr Cr1 2 0.2500 0.5000 0.9115 1 O O2 2 0.2500 0.0000 0.9226 1 O O3 2 0.2500 0.5000 0.0813 1 ]
agm001016328
NdPuRu
data_[Nd1Pu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4047] _cell_length_b [4.3242] _cell_length_c [5.3342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NdPuRu] _chemical_formula_sum '[Nd1 Pu1 Ru1]' _cell_volume [78.5324] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Pu Pu1 1 0.0000 0.5000 0.5000 1 Ru Ru2 1 0.5000 0.0000 0.5000 1 ]
oqmd-5857814
B4DyNd
data_[Nd2Dy2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3152] _cell_length_b [5.7485] _cell_length_c [8.0050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdDyB4] _chemical_formula_sum '[Nd2 Dy2 B8]' _cell_volume [152.5517] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.3335 0.2518 1 ]
agm005578179
Ca2In3Nd3
data_[Ca4Nd6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8533] _cell_length_b [5.6054] _cell_length_c [23.2075] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca2(NdIn)3] _chemical_formula_sum '[Ca4 Nd6 In6]' _cell_volume [501.2665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2669 1 Nd Nd1 4 0.0000 0.0000 0.3819 1 Nd Nd2 2 0.0000 0.5000 0.5000 1 In In3 4 0.0000 0.0000 0.1219 1 In In4 2 0.0000 0.5000 0.0000 1 ]
agm006032328
Ac4DyPr4
data_[Ac8Pr8Dy2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.4590] _cell_length_b [11.4590] _cell_length_c [5.4033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4Pr4Dy] _chemical_formula_sum '[Ac8 Pr8 Dy2]' _cell_volume [709.5030] _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 8 0.1656 0.8344 0.5000 1 Pr Pr1 8 0.0000 0.3368 0.0000 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 ]
agm2000092849
PtSe2Sn
data_[Sn2Pt2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [5.3987] _cell_length_b [8.5630] _cell_length_c [16.8844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [SnPtSe2] _chemical_formula_sum '[Sn2 Pt2 Se4]' _cell_volume [780.5523] _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 [ Sn Sn0 2 0.0000 0.0000 0.5709 1 Pt Pt1 2 0.0000 0.5000 0.5106 1 Se Se2 4 0.0000 0.2397 0.4593 1 ]
oqmd-9098536
FeMgP4Si2
data_[Mg2Fe2Si4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.5134] _cell_length_b [5.5134] _cell_length_c [10.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [MgFe(SiP2)2] _chemical_formula_sum '[Mg2 Fe2 Si4 P8]' _cell_volume [315.0133] _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 0.5000 0.7500 1 Fe Fe1 2 0.0000 0.0000 0.5000 1 Si Si2 2 0.0000 0.0000 0.0000 1 Si Si3 2 0.0000 0.5000 0.2500 1 P P4 8 0.2263 0.2657 0.1174 1 ]
agm004307484
Li2TaTc
data_[Li4Ta2Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0761] _cell_length_b [9.9786] _cell_length_c [2.7411] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2TaTc] _chemical_formula_sum '[Li4 Ta2 Tc2]' _cell_volume [127.4901] _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 0.2500 0.2500 0.0000 1 Ta Ta1 2 0.0000 0.0000 0.5000 1 Tc Tc2 2 0.0000 0.5000 0.5000 1 ]
agm005023987
CsHgSe3Y
data_[Cs2Y2Hg2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.4887] _cell_length_b [4.3133] _cell_length_c [10.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8376] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsYHgSe3] _chemical_formula_sum '[Cs2 Y2 Hg2 Se6]' _cell_volume [407.4703] _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 0.2246 0.7500 0.2496 1 Y Y1 2 0.3307 0.2500 0.8662 1 Hg Hg2 2 0.0872 0.7500 0.6174 1 Se Se3 2 0.1211 0.7500 0.8732 1 Se Se4 2 0.2271 0.2500 0.5547 1 Se Se5 2 0.4734 0.2500 0.1476 1 ]
agm001573572
CInNiO2
data_[In1Ni1C1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8995] _cell_length_b [3.8995] _cell_length_c [5.5862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InNiCO2] _chemical_formula_sum '[In1 Ni1 C1 O2]' _cell_volume [84.9435] _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 Ni Ni1 1 0.0000 0.0000 0.5000 1 C C2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm002597126
ReSeSn3
data_[Re1Sn3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1812] _cell_length_b [5.1812] _cell_length_c [5.1812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReSn3Se] _chemical_formula_sum '[Re1 Sn3 Se1]' _cell_volume [139.0895] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Sn Sn1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm004990840
Bi2CdNPa
data_[Pa2Cd2Bi4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9316] _cell_length_b [3.9316] _cell_length_c [17.3902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaCdBi2N] _chemical_formula_sum '[Pa2 Cd2 Bi4 N2]' _cell_volume [268.8137] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.5000 0.4326 1 Cd Cd1 2 0.0000 0.5000 0.8476 1 Bi Bi2 2 0.0000 0.5000 0.0645 1 Bi Bi3 2 0.0000 0.5000 0.6796 1 N N4 2 0.0000 0.0000 0.5000 1 ]
agm002271850
CeFe2Ru
data_[Ce2Fe4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.0388] _cell_length_b [6.3364] _cell_length_c [5.2101] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8353] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CeFe2Ru] _chemical_formula_sum '[Ce2 Fe4 Ru2]' _cell_volume [126.9255] _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 0.0959 0.7500 0.6230 1 Fe Fe1 4 0.4389 0.5505 0.2043 1 Ru Ru2 2 0.1194 0.2500 0.9301 1 ]
agm003403665
HgIn2Tm2
data_[Tm8In8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2017] _cell_length_b [4.6873] _cell_length_c [10.7868] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7679] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm2In2Hg] _chemical_formula_sum '[Tm8 In8 Hg4]' _cell_volume [514.2746] _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 [ Tm Tm0 4 0.0074 0.0000 0.3237 1 Tm Tm1 4 0.1734 0.0000 0.0964 1 In In2 4 0.0431 0.5000 0.8885 1 In In3 4 0.1428 0.5000 0.5543 1 Hg Hg4 4 0.2232 0.5000 0.3121 1 ]
agm005946686
Co9Er2Nd
data_[Nd3Er6Co27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0100] _cell_length_b [5.0100] _cell_length_c [24.2137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NdEr2Co9] _chemical_formula_sum '[Nd3 Er6 Co27]' _cell_volume [526.3323] _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 [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Er Er1 6 0.0000 0.0000 0.1404 1 Co Co2 18 0.0043 0.5022 0.9173 1 Co Co3 6 0.0000 0.0000 0.3353 1 Co Co4 3 -0.0000 -0.0000 0.5000 1 ]
agm005929124
Ac5HgZn2
data_[Ac20Zn8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.0299] _cell_length_b [8.0299] _cell_length_c [17.2971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ac5Zn2Hg] _chemical_formula_sum '[Ac20 Zn8 Hg4]' _cell_volume [1115.3093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 16 0.1731 0.3269 0.1473 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.1141 0.3859 0.5000 1 Hg Hg3 4 0.0000 0.0000 0.2500 1 ]
agm005835837
AuNi2Sm2
data_[Sm4Ni4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9267] _cell_length_b [13.8622] _cell_length_c [3.7379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Sm2Ni2Au] _chemical_formula_sum '[Sm4 Ni4 Au2]' _cell_volume [203.4666] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.3691 0.5000 1 Ni Ni1 4 0.0000 0.1986 0.0000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm002282429
KPt2Th2
data_[K2Th4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4200] _cell_length_b [8.4200] _cell_length_c [3.7426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K(ThPt)2] _chemical_formula_sum '[K2 Th4 Pt4]' _cell_volume [265.3348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Th Th1 4 0.1556 0.3444 0.5000 1 Pt Pt2 4 0.1326 0.6326 0.0000 1 ]
agm002888549
AgLaSe2
data_[La4Ag4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1049] _cell_length_b [6.1049] _cell_length_c [14.2302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LaAgSe2] _chemical_formula_sum '[La4 Ag4 Se8]' _cell_volume [530.3581] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2249 0.2500 0.6250 1 ]
agm001928782
Ac2OS
data_[Ac6S3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9984] _cell_length_b [3.9984] _cell_length_c [20.4982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2SO] _chemical_formula_sum '[Ac6 S3 O3]' _cell_volume [283.7970] _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 [ Ac Ac0 6 0.0000 0.0000 0.2387 1 S S1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-7181566
Ge2TeV
data_[V4Ge8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8352] _cell_length_b [6.8352] _cell_length_c [6.8352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [VGe2Te] _chemical_formula_sum '[V4 Ge8 Te4]' _cell_volume [319.3427] _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 [ V V0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.2500 0.2500 0.2500 1 Te Te3 4 0.0000 0.0000 0.5000 1 ]
agm005895548
Al2Ho4Y
data_[Y3Ho12Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2493] _cell_length_b [5.2493] _cell_length_c [23.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y(Ho2Al)2] _chemical_formula_sum '[Y3 Ho12 Al6]' _cell_volume [557.2221] _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 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.1534 1 Ho Ho2 6 0.0000 0.0000 0.4188 1 Al Al3 6 0.0000 0.0000 0.2824 1 ]
agm005094410
BaMoO6Rh
data_[Ba1Mo1Rh1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3546] _cell_length_b [5.3546] _cell_length_c [5.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [BaMoRhO6] _chemical_formula_sum '[Ba1 Mo1 Rh1 O6]' _cell_volume [141.8613] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.6667 0.3333 0.0000 1 Mo Mo1 1 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0512 0.3248 0.6915 1 ]
agm004786912
MgN4NbZn2
data_[Mg2Nb2Zn4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.8524] _cell_length_b [5.8236] _cell_length_c [5.2274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [MgNb(ZnN2)2] _chemical_formula_sum '[Mg2 Nb2 Zn4 N8]' _cell_volume [208.6010] _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 0.8244 0.4882 1 Nb Nb1 2 0.0000 0.1746 0.9980 1 Zn Zn2 4 0.2473 0.6707 0.9899 1 N N3 4 0.2382 0.3344 0.8836 1 N N4 2 0.0000 0.1727 0.3721 1 N N5 2 0.0000 0.8478 0.8948 1 ]
agm003767735
CoHf6Ir
data_[Hf12Co2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0183] _cell_length_b [10.4584] _cell_length_c [5.9950] _cell_angle_alpha [90.0000] _cell_angle_beta [117.1744] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Hf6CoIr] _chemical_formula_sum '[Hf12 Co2 Ir2]' _cell_volume [335.6895] _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 8 0.2371 0.3013 0.7451 1 Hf Hf1 4 0.2416 0.5000 0.2621 1 Co Co2 2 0.0000 0.5000 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 ]
agm005070382
Br6CsErSr
data_[Cs1Sr1Er1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sr 0.9500 2.0000 1.3200 Er 1.2400 1.7500 1.0300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.7132] _cell_length_b [7.7132] _cell_length_c [7.8967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsSrErBr6] _chemical_formula_sum '[Cs1 Sr1 Er1 Br6]' _cell_volume [406.8613] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Sr Sr1 1 0.3333 0.6667 0.5000 1 Er Er2 1 0.6667 0.3333 0.5000 1 Br Br3 6 0.3878 0.0264 0.7078 1 ]
agm2000017804
BeO
data_[Be1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.3738] _cell_length_b [2.3738] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeO] _chemical_formula_sum '[Be1 O1]' _cell_volume [84.5226] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.5000 1 O O1 1 0.5000 0.5000 0.5000 1 ]
agm003590683
Al4CeZn12
data_[Ce2Al8Zn24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [8.8016] _cell_length_b [8.8016] _cell_length_c [8.8016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Ce(AlZn3)4] _chemical_formula_sum '[Ce2 Al8 Zn24]' _cell_volume [681.8552] _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 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Zn Zn2 24 0.0000 0.1479 0.3555 1 ]
agm001279327
CoGdTm
data_[Gd1Tm1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8517] _cell_length_b [3.8517] _cell_length_c [6.1530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [GdTmCo] _chemical_formula_sum '[Gd1 Tm1 Co1]' _cell_volume [79.0523] _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 [ Gd Gd0 1 0.0000 0.0000 0.0989 1 Tm Tm1 1 0.3333 0.6667 0.5658 1 Co Co2 1 0.6667 0.3333 0.3352 1 ]
agm2000019740
Cl3Yb
data_[Yb2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [9.6615] _cell_length_b [3.9644] _cell_length_c [18.3059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [YbCl3] _chemical_formula_sum '[Yb2 Cl6]' _cell_volume [701.1523] _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 0.5000 0.5000 1 Cl Cl1 4 0.0691 0.0000 0.5903 1 Cl Cl2 2 0.2500 0.5000 0.4387 1 ]
agm002672407
F2LaW
data_[La4W4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 W 2.3600 1.3500 0.7667 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6056] _cell_length_b [6.6056] _cell_length_c [6.6056] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaWF2] _chemical_formula_sum '[La4 W4 F8]' _cell_volume [288.2294] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm004397356
AgAl2As
data_[Al2Ag1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4228] _cell_length_b [4.4228] _cell_length_c [3.6875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al2AgAs] _chemical_formula_sum '[Al2 Ag1 As1]' _cell_volume [72.1327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.0000 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 ]
agm003423212
Dy3Ir2Pm
data_[Pm4Dy12Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [6.8400] _cell_length_b [13.6918] _cell_length_c [7.0363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [PmDy3Ir2] _chemical_formula_sum '[Pm4 Dy12 Ir8]' _cell_volume [658.9586] _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 Dy Dy1 8 0.0000 0.2377 0.2500 1 Dy Dy2 4 0.0000 0.5000 0.2500 1 Ir Ir3 8 0.2113 0.3613 0.0000 1 ]
agm006012669
CSe6Y8
data_[Y8C1Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [10.2006] _cell_length_b [10.2006] _cell_length_c [4.1162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Y8CSe6] _chemical_formula_sum '[Y8 C1 Se6]' _cell_volume [370.9221] _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 6 0.0162 0.7515 0.2646 1 Y Y1 2 0.3333 0.6667 0.7427 1 Se Se2 6 0.1276 0.4664 0.2452 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm002377002
GaMn2Rh
data_[Mn4Ga2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0759] _cell_length_b [4.0759] _cell_length_c [7.6096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn2GaRh] _chemical_formula_sum '[Mn4 Ga2 Rh2]' _cell_volume [109.4827] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.3333 0.6667 0.4272 1 Ga Ga1 2 0.0000 0.0000 0.2500 1 Rh Rh2 2 0.3333 0.6667 0.7500 1 ]
agm004990359
CeOTe2Tm
data_[Ce2Tm2Te4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 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 [4.1885] _cell_length_b [4.1885] _cell_length_c [15.3026] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeTmTe2O] _chemical_formula_sum '[Ce2 Tm2 Te4 O2]' _cell_volume [268.4655] _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 0.5000 0.4250 1 Tm Tm1 2 0.0000 0.5000 0.8793 1 Te Te2 2 0.0000 0.5000 0.0901 1 Te Te3 2 0.0000 0.5000 0.6896 1 O O4 2 0.0000 0.0000 0.5000 1 ]
oqmd-9867061
FeMgNd
data_[Nd3Mg3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4663] _cell_length_b [7.4663] _cell_length_c [4.0247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NdMgFe] _chemical_formula_sum '[Nd3 Mg3 Fe3]' _cell_volume [194.3024] _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 [ Nd Nd0 3 0.0000 0.4091 0.5000 1 Mg Mg1 3 0.0000 0.7614 0.0000 1 Fe Fe2 2 0.3333 0.6667 0.0000 1 Fe Fe3 1 0.0000 0.0000 0.5000 1 ]
agm003356969
Ho8Nd3Pr2
data_[Pr4Nd6Ho16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.7075] _cell_length_b [20.6631] _cell_length_c [5.6103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr2Nd3Ho8] _chemical_formula_sum '[Pr4 Nd6 Ho16]' _cell_volume [893.5054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2411 0.5000 1 Nd Nd1 4 0.2066 0.5000 0.0000 1 Nd Nd2 2 0.0000 0.0000 0.5000 1 Ho Ho3 8 0.2107 0.3924 0.5000 1 Ho Ho4 4 0.0000 0.1304 0.0000 1 Ho Ho5 4 0.0000 0.3362 0.0000 1 ]
agm003510931
Ac2Ga7Hg
data_[Ac2Ga7Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6212] _cell_length_b [4.6212] _cell_length_c [10.5901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Ga7Hg] _chemical_formula_sum '[Ac2 Ga7 Hg1]' _cell_volume [226.1597] _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 2 0.0000 0.5000 0.2536 1 Ga Ga1 2 0.0000 0.5000 0.6240 1 Ga Ga2 2 0.0000 0.5000 0.8637 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Ga Ga4 1 0.0000 0.0000 0.5000 1 Ga Ga5 1 0.5000 0.5000 0.5000 1 Hg Hg6 1 0.5000 0.5000 0.0000 1 ]
agm003678401
Ac5CaPb6
data_[Ca2Ac10Pb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.0708] _cell_length_b [7.6575] _cell_length_c [6.1031] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3396] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaAc5Pb6] _chemical_formula_sum '[Ca2 Ac10 Pb12]' _cell_volume [833.3235] _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 [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ac Ac1 4 0.1677 0.5000 0.6775 1 Ac Ac2 4 0.1718 0.0000 0.7029 1 Ac Ac3 2 0.0000 0.5000 0.0000 1 Pb Pb4 8 0.1582 0.2392 0.1895 1 Pb Pb5 4 0.0000 0.2340 0.5000 1 ]
agm002447896
AuClCs3
data_[Cs3Au1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.6379] _cell_length_b [6.6379] _cell_length_c [6.6379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3AuCl] _chemical_formula_sum '[Cs3 Au1 Cl1]' _cell_volume [292.4805] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.0000 0.5000 1 Au Au1 1 0.5000 0.5000 0.5000 1 Cl Cl2 1 0.0000 0.0000 0.0000 1 ]
agm003608141
CsCuSe
data_[Cs2Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.2054] _cell_length_b [4.3149] _cell_length_c [9.3270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CsCuSe] _chemical_formula_sum '[Cs2 Cu2 Se2]' _cell_volume [209.4914] _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 0.5000 0.0000 0.4273 1 Cu Cu1 2 0.0000 0.0000 0.7067 1 Se Se2 2 0.0000 0.0000 0.1282 1 ]
agm002671577
FI2Nb
data_[Nb4I8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9973] _cell_length_b [6.9973] _cell_length_c [6.9973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbI2F] _chemical_formula_sum '[Nb4 I8 F4]' _cell_volume [342.6101] _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 I I1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm002709097
CaINa2
data_[Na8Ca4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5808] _cell_length_b [8.5808] _cell_length_c [8.5808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2CaI] _chemical_formula_sum '[Na8 Ca4 I4]' _cell_volume [631.8010] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm005040955
AcN3TmZr
data_[Ac2Tm2Zr2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0756] _cell_length_b [3.5551] _cell_length_c [8.9529] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8796] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AcTmZrN3] _chemical_formula_sum '[Ac2 Tm2 Zr2 N6]' _cell_volume [188.5128] _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 0.3515 0.7500 0.3038 1 Tm Tm1 2 0.2328 0.2500 0.9568 1 Zr Zr2 2 0.1338 0.7500 0.6455 1 N N3 2 0.0357 0.2500 0.1582 1 N N4 2 0.2177 0.2500 0.5238 1 N N5 2 0.4369 0.7500 0.8373 1 ]
agm004811775
CNO2Pm4
data_[Pm8C2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1102] _cell_length_b [5.1102] _cell_length_c [10.1619] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4CNO2] _chemical_formula_sum '[Pm8 C2 N2 O4]' _cell_volume [265.3679] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.2475 1 Pm Pm1 4 0.0000 0.5000 0.0000 1 C C2 2 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.5000 0.2500 1 ]
agm005080699
CrO6ScTa
data_[Sc2Ta2Cr2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.7066] _cell_length_b [4.7066] _cell_length_c [9.2765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [ScTaCrO6] _chemical_formula_sum '[Sc2 Ta2 Cr2 O12]' _cell_volume [205.4950] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.3295 1 Ta Ta1 2 0.0000 0.0000 0.6670 1 Cr Cr2 2 0.0000 0.0000 0.0001 1 O O3 4 0.1867 0.8133 0.8362 1 O O4 4 0.2004 0.7996 0.1558 1 O O5 4 0.2084 0.7916 0.5098 1 ]
agm003138959
HgS2Sr
data_[Sr4Hg4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnna] _cell_length_a [14.4019] _cell_length_b [4.2480] _cell_length_c [8.1894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [52] _chemical_formula_structural [SrHgS2] _chemical_formula_sum '[Sr4 Hg4 S8]' _cell_volume [501.0146] _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 [ Sr Sr0 4 0.0358 0.2500 0.2500 1 Hg Hg1 4 0.2500 0.0000 0.0031 1 S S2 8 0.1073 0.7329 0.0148 1 ]
agm002905717
CdY2Zn
data_[Y8Zn4Cd4] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.0035] _cell_length_b [8.0035] _cell_length_c [6.9111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2ZnCd] _chemical_formula_sum '[Y8 Zn4 Cd4]' _cell_volume [442.6945] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2278 0.2500 0.6250 1 Zn Zn1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm003714980
AuO3Pd
data_[Pd4Au4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.5635] _cell_length_b [10.0497] _cell_length_c [4.8575] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4206] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PdAuO3] _chemical_formula_sum '[Pd4 Au4 O12]' _cell_volume [256.1341] _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 [ Pd Pd0 4 0.0000 0.3334 0.0000 1 Au Au1 4 0.1624 0.0000 0.2762 1 O O2 8 0.2497 0.3063 0.7618 1 O O3 4 0.1937 0.5000 0.2380 1 ]
agm005811375
CF2Ho2
data_[Ho6C3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 C 2.5500 0.7000 0.3000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5547] _cell_length_b [3.5547] _cell_length_c [23.7625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ho2CF2] _chemical_formula_sum '[Ho6 C3 F6]' _cell_volume [260.0361] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 6 0.0000 0.0000 0.1093 1 C C1 3 -0.0000 -0.0000 0.5000 1 F F2 6 0.0000 0.0000 0.2732 1 ]
agm004960697
ErNd2Te6Tm
data_[Nd6Er3Tm3Te18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 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 [R3] _cell_length_a [7.8066] _cell_length_b [7.8066] _cell_length_c [21.0894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Nd2ErTmTe6] _chemical_formula_sum '[Nd6 Er3 Tm3 Te18]' _cell_volume [1113.0498] _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 [ Nd Nd0 3 0.0000 0.0000 0.4857 1 Nd Nd1 3 0.0000 0.0000 0.9858 1 Er Er2 3 0.0000 0.0000 0.6757 1 Tm Tm3 3 0.0000 0.0000 0.1757 1 Te Te4 9 0.0345 0.6891 0.2523 1 Te Te5 9 0.0354 0.3465 0.7527 1 ]
agm004528172
Bi3Cs2In4Sn
data_[Cs2In4Sn1Bi3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.2575] _cell_length_b [5.2575] _cell_length_c [13.6662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Cs2In4SnBi3] _chemical_formula_sum '[Cs2 In4 Sn1 Bi3]' _cell_volume [377.7439] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.5000 0.7451 1 In In1 2 0.0000 0.5000 0.3724 1 In In2 1 0.0000 0.0000 0.0000 1 In In3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 Bi Bi5 2 0.0000 0.5000 0.1308 1 Bi Bi6 1 0.0000 0.0000 0.5000 1 ]
agm001055149
BeBiTb
data_[Tb6Be6Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [6.4325] _cell_length_b [6.4325] _cell_length_c [12.1047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [TbBeBi] _chemical_formula_sum '[Tb6 Be6 Bi6]' _cell_volume [433.7493] _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 [ Tb Tb0 6 0.0000 0.5000 0.4452 1 Be Be1 6 0.1793 0.5896 0.6667 1 Bi Bi2 3 0.0000 0.0000 0.0000 1 Bi Bi3 3 0.0000 0.5000 0.1667 1 ]
agm001726760
KN2OSb
data_[K1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1783] _cell_length_b [4.1783] _cell_length_c [4.1554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSbN2O] _chemical_formula_sum '[K1 Sb1 N2 O1]' _cell_volume [72.5465] _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 Sb Sb1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm2000055929
Li3LuTe3
data_[Li3Lu1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8077] _cell_length_b [19.7565] _cell_length_c [6.8777] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Li3LuTe3] _chemical_formula_sum '[Li3 Lu1 Te3]' _cell_volume [653.2706] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.3796 0.6127 1 Li Li1 1 0.0000 0.5000 0.0313 1 Lu Lu2 1 0.0000 0.5000 0.5544 1 Te Te3 2 0.0000 0.3842 0.7968 1 Te Te4 1 0.5000 0.5000 0.3131 1 ]
agm005972830
Dy6Pm3Tm
data_[Pm3Dy6Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5267] _cell_length_b [6.5387] _cell_length_c [9.5593] _cell_angle_alpha [89.8321] _cell_angle_beta [70.0629] _cell_angle_gamma [60.0891] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Pm3Dy6Tm] _chemical_formula_sum '[Pm3 Dy6 Tm1]' _cell_volume [325.3545] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.4546 0.5582 0.6881 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Dy Dy2 2 0.1261 0.0119 0.3146 1 Dy Dy3 2 0.2969 0.3493 0.0510 1 Dy Dy4 2 0.3028 0.1372 0.6854 1 Tm Tm5 1 0.0000 0.5000 0.5000 1 ]
agm004578397
As2PbRb2S6
data_[Rb4As4Pb2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.5946] _cell_length_b [7.2434] _cell_length_c [8.5449] _cell_angle_alpha [90.0000] _cell_angle_beta [121.0308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2As2PbS6] _chemical_formula_sum '[Rb4 As4 Pb2 S12]' _cell_volume [667.9794] _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 0.2129 0.5000 0.2170 1 As As1 4 0.0307 0.0000 0.1722 1 Pb Pb2 2 0.0000 0.5000 0.5000 1 S S3 8 0.0564 0.2513 0.8073 1 S S4 4 0.2313 0.0000 0.3453 1 ]
agm005855744
CoScZn4
data_[Sc4Zn16Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.0181] _cell_length_b [6.3888] _cell_length_c [11.8362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ScZn4Co] _chemical_formula_sum '[Sc4 Zn16 Co4]' _cell_volume [379.4637] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.5000 0.2880 1 Zn Zn1 8 0.0000 0.2108 0.1140 1 Zn Zn2 4 0.0000 0.0000 0.3230 1 Zn Zn3 4 0.0000 0.3074 0.5000 1 Co Co4 4 0.2289 0.5000 0.0000 1 ]
oqmd-9227661
Br2CePrSb
data_[Ce1Pr1Sb1Br2] 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 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4238] _cell_length_b [4.4238] _cell_length_c [11.1986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [CePrSbBr2] _chemical_formula_sum '[Ce1 Pr1 Sb1 Br2]' _cell_volume [189.7999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.3333 0.6667 0.8375 1 Pr Pr1 1 0.6667 0.3333 0.1626 1 Sb Sb2 1 0.0000 0.0000 0.0018 1 Br Br3 1 0.3333 0.6667 0.3192 1 Br Br4 1 0.6667 0.3333 0.6788 1 ]
oqmd-4193148
BiHoTb
data_[Tb4Ho4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2989] _cell_length_b [7.2989] _cell_length_c [7.2989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHoBi] _chemical_formula_sum '[Tb4 Ho4 Bi4]' _cell_volume [388.8351] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Ho Ho1 4 0.2500 0.2500 0.7500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm001464691
CuSbTi2V
data_[Ti2V1Cu1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4742] _cell_length_b [4.4742] _cell_length_c [4.6994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2VCuSb] _chemical_formula_sum '[Ti2 V1 Cu1 Sb1]' _cell_volume [94.0755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.0000 0.5000 0.0000 1 V V1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Sb Sb3 1 0.5000 0.5000 0.5000 1 ]
agm003540038
InNd2Pd9
data_[Nd6In3Pd27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3924] _cell_length_b [5.3924] _cell_length_c [27.1581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd2InPd9] _chemical_formula_sum '[Nd6 In3 Pd27]' _cell_volume [683.9112] _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 [ Nd Nd0 6 0.0000 0.0000 0.1353 1 In In1 3 0.0000 0.0000 0.0000 1 Pd Pd2 18 0.0026 0.5013 0.9153 1 Pd Pd3 6 0.0000 0.0000 0.3332 1 Pd Pd4 3 -0.0000 -0.0000 0.5000 1 ]
agm003637774
MnSe2Sn
data_[Mn4Sn4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.2150] _cell_length_b [4.2302] _cell_length_c [7.1053] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnSnSe2] _chemical_formula_sum '[Mn4 Sn4 Se8]' _cell_volume [457.3145] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0599 0.2500 0.1204 1 Sn Sn1 4 0.1436 0.7500 0.5056 1 Se Se2 4 0.0254 0.2500 0.7663 1 Se Se3 4 0.2085 0.2500 0.2740 1 ]
agm003177921
CuNi2Rh
data_[Cu1Ni2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6491] _cell_length_b [3.6491] _cell_length_c [3.6223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuNi2Rh] _chemical_formula_sum '[Cu1 Ni2 Rh1]' _cell_volume [48.2356] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
agm001561567
BBrCdGe2
data_[Cd1Ge2B1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2641] _cell_length_b [5.2641] _cell_length_c [4.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGe2BBr] _chemical_formula_sum '[Cd1 Ge2 B1 Br1]' _cell_volume [116.5243] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Ge Ge1 2 0.0000 0.5000 0.0000 1 B B2 1 0.0000 0.0000 0.5000 1 Br Br3 1 0.0000 0.0000 0.0000 1 ]
agm003584965
Ba3Pt8Sn
data_[Ba9Sn3Pt24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.6857] _cell_length_b [5.6857] _cell_length_c [27.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ba3SnPt8] _chemical_formula_sum '[Ba9 Sn3 Pt24]' _cell_volume [764.5856] _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 [ Ba Ba0 3 0.0000 0.0000 0.0055 1 Ba Ba1 3 0.0000 0.0000 0.4971 1 Ba Ba2 3 0.0000 0.0000 0.6243 1 Sn Sn3 3 0.0000 0.0000 0.1366 1 Pt Pt4 9 0.0021 0.5010 0.0631 1 Pt Pt5 9 0.1676 0.3351 0.8922 1 Pt Pt6 3 0.0000 0.0000 0.3110 1 Pt Pt7 3 0.0000 0.0000 0.8097 1 ]
mp-1232088
MgPr2S4
data_[Pr8Mg4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4005] _cell_length_b [8.4005] _cell_length_c [8.8738] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Pr2MgS4] _chemical_formula_sum '[Pr8 Mg4 S16]' _cell_volume [626.2090] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1317 0.2500 0.6250 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 S S2 16 0.0690 0.1991 0.3073 1 ]
oqmd-9580815
CaCd3Er2
data_[Ca1Er2Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7131] _cell_length_b [3.7131] _cell_length_c [11.3483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaEr2Cd3] _chemical_formula_sum '[Ca1 Er2 Cd3]' _cell_volume [156.4568] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Er Er1 2 0.5000 0.5000 0.1618 1 Cd Cd2 2 0.0000 0.0000 0.3214 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 ]
agm004449331
CCu
data_[Cu4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.8161] _cell_length_b [5.8161] _cell_length_c [2.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CuC] _chemical_formula_sum '[Cu4 C4]' _cell_volume [93.6240] _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 [ Cu Cu0 4 0.1525 0.1525 0.0000 1 C C1 4 0.1849 0.8151 0.0000 1 ]
agm001312532
CoMnRuSc
data_[Sc4Mn4Co4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0922] _cell_length_b [6.0922] _cell_length_c [6.0922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScMnCoRu] _chemical_formula_sum '[Sc4 Mn4 Co4 Ru4]' _cell_volume [226.1149] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
agm004220714
IrOs2P
data_[P2Ir2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8268] _cell_length_b [4.2989] _cell_length_c [9.1488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PIrOs2] _chemical_formula_sum '[P2 Ir2 Os4]' _cell_volume [111.1756] _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 [ P P0 2 0.0000 0.5000 0.5000 1 Os Os1 4 0.0000 0.0000 0.2066 1 Ir Ir2 2 0.0000 0.5000 0.0000 1 ]
agm005459454
KRuSr4
data_[K4Sr16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [10.5639] _cell_length_b [10.5639] _cell_length_c [10.5639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KSr4Ru] _chemical_formula_sum '[K4 Sr16 Ru4]' _cell_volume [1178.8991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Sr Sr1 16 0.1261 0.3739 0.8739 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]