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agm003491970
Ce6Hg2Tc
data_[Ce12Tc2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6074] _cell_length_b [6.8907] _cell_length_c [13.4877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce6TcHg2] _chemical_formula_sum '[Ce12 Tc2 Hg4]' _cell_volume [521.1447] _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 8 0.0000 0.2828 0.1403 1 Ce Ce1 4 0.0000 0.3048 0.5000 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.3212 1 ]
agm005530441
Nb3Ru2
data_[Nb12Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [15.8874] _cell_length_b [4.5966] _cell_length_c [4.5434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Nb3Ru2] _chemical_formula_sum '[Nb12 Ru8]' _cell_volume [331.7965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1950 0.2567 0.2500 1 Nb Nb1 4 0.0000 0.2658 0.2500 1 Ru Ru2 8 0.0983 0.2253 0.7500 1 ]
agm005915141
Br3NSc
data_[Sc2Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.3219] _cell_length_b [7.7164] _cell_length_c [9.0770] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9712] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ScBr3N] _chemical_formula_sum '[Sc2 Br6 N2]' _cell_volume [358.3669] _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 0.4999 0.7500 0.9997 1 Br Br1 4 0.4000 0.0040 0.7881 1 Br Br2 2 0.0008 0.2500 0.0016 1 N N3 2 0.2005 0.7500 0.4262 1 ]
agm002739827
Hg2NbSi
data_[Nb4Si4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8757] _cell_length_b [6.8757] _cell_length_c [6.8757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbSiHg2] _chemical_formula_sum '[Nb4 Si4 Hg8]' _cell_volume [325.0537] _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 Si Si1 4 0.0000 0.0000 0.0000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
agm001961891
NpP2Sc
data_[Np3Sc3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.8648] _cell_length_b [3.8648] _cell_length_c [18.7847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpScP2] _chemical_formula_sum '[Np3 Sc3 P6]' _cell_volume [242.9939] _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 [ Np Np0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.2533 1 ]
agm006057409
Ag4F6Zn
data_[Zn2Ag8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mnc] _cell_length_a [6.6977] _cell_length_b [6.6977] _cell_length_c [7.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [128] _chemical_formula_structural [ZnAg4F6] _chemical_formula_sum '[Zn2 Ag8 F12]' _cell_volume [327.3321] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.5000 1 Ag Ag1 8 0.1527 0.6527 0.2500 1 F F2 8 0.0989 0.2960 0.5000 1 F F3 4 0.0000 0.0000 0.2229 1 ]
agm001965153
CePd2Th
data_[Ce3Th3Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2281] _cell_length_b [4.2281] _cell_length_c [20.1450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeThPd2] _chemical_formula_sum '[Ce3 Th3 Pd6]' _cell_volume [311.8788] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 -0.0000 -0.0000 0.5000 1 Th Th1 3 0.0000 0.0000 0.0000 1 Pd Pd2 6 0.0000 0.0000 0.2510 1 ]
agm002603595
AsRbSi3
data_[Rb1Si3As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1130] _cell_length_b [5.1130] _cell_length_c [5.1130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbSi3As] _chemical_formula_sum '[Rb1 Si3 As1]' _cell_volume [133.6652] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1 Si Si1 3 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
agm002653015
AuCI2
data_[Au4C4I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2237] _cell_length_b [7.2237] _cell_length_c [7.2237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AuCI2] _chemical_formula_sum '[Au4 C4 I8]' _cell_volume [376.9513] _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 [ Au Au0 4 0.0000 0.0000 0.5000 1 C C1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2500 0.2500 0.2500 1 ]
agm001563607
BaNNb2Tc
data_[Ba1Nb2Tc1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6813] _cell_length_b [4.6813] _cell_length_c [6.5567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaNb2TcN] _chemical_formula_sum '[Ba1 Nb2 Tc1 N1]' _cell_volume [143.6897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.0000 0.0000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm005893181
B4PuZr
data_[Pu4Zr4B16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6096] _cell_length_b [9.6532] _cell_length_c [3.7200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PuZrB4] _chemical_formula_sum '[Pu4 Zr4 B16]' _cell_volume [273.2577] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.1499 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.3280 0.0000 1 B B2 8 0.2262 0.1632 0.5000 1 B B3 4 0.0000 0.1317 0.5000 1 B B4 4 0.1189 0.5000 0.5000 1 ]
agm005786973
HoPrSm14
data_[Pr2Sm28Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [11.7327] _cell_length_b [7.2830] _cell_length_c [12.6147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PrSm14Ho] _chemical_formula_sum '[Pr2 Sm28 Ho2]' _cell_volume [1077.9223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.5000 0.0000 0.7915 1 Sm Sm1 8 0.2503 0.2493 0.3750 1 Sm Sm2 4 0.0000 0.2494 0.2080 1 Sm Sm3 4 0.2484 0.0000 0.6248 1 Sm Sm4 4 0.2515 0.0000 0.1253 1 Sm Sm5 4 0.5000 0.2492 0.5422 1 Sm Sm6 2 0.0000 0.0000 0.4578 1 Sm Sm7 2 0.0000 0.0000 0.9581 1 Ho Ho8 2 0.5000 0.0000 0.2922 1 ]
agm003995727
BeClSi2
data_[Be3Si6Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5677] _cell_length_b [3.5677] _cell_length_c [18.4148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [BeSi2Cl] _chemical_formula_sum '[Be3 Si6 Cl3]' _cell_volume [202.9952] _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 [ Be Be0 3 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.0000 0.2842 1 Cl Cl2 3 -0.0000 -0.0000 0.5000 1 ]
agm002345080
Mn
data_[Mn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.4861] _cell_length_b [2.4861] _cell_length_c [12.0685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Mn] _chemical_formula_sum '[Mn6]' _cell_volume [64.5980] _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 [ Mn Mn0 4 0.3333 0.6667 0.9170 1 Mn Mn1 2 0.0000 0.0000 0.2500 1 ]
agm003720635
SSbTi3
data_[Ti6Sb2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8754] _cell_length_b [4.7984] _cell_length_c [7.6502] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5326] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ti3SbS] _chemical_formula_sum '[Ti6 Sb2 S2]' _cell_volume [176.9897] _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 [ Ti Ti0 2 0.0290 0.2500 0.5922 1 Ti Ti1 2 0.3641 0.2500 0.9514 1 Ti Ti2 2 0.4663 0.2500 0.3646 1 Sb Sb3 2 0.0761 0.7500 0.8209 1 S S4 2 0.4403 0.7500 0.3169 1 ]
agm001396415
HfPaPdTc
data_[Hf4Pa4Tc4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7789] _cell_length_b [6.7789] _cell_length_c [6.7789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfPaTcPd] _chemical_formula_sum '[Hf4 Pa4 Tc4 Pd4]' _cell_volume [311.5166] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Tc Tc2 4 0.0000 0.0000 0.5000 1 Pd Pd3 4 0.0000 0.0000 0.0000 1 ]
agm001422512
BaCuOs2Zn
data_[Ba1Zn1Cu1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1382] _cell_length_b [5.1382] _cell_length_c [5.1054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaZnCuOs2] _chemical_formula_sum '[Ba1 Zn1 Cu1 Os2]' _cell_volume [134.7883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 Os Os3 2 0.0000 0.5000 0.0000 1 ]
agm005125867
InLaTb2
data_[La3Tb6In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6615] _cell_length_b [3.6615] _cell_length_c [32.9916] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaTb2In] _chemical_formula_sum '[La3 Tb6 In3]' _cell_volume [383.0577] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0751 1 Tb Tb1 3 0.0000 0.0000 0.2585 1 La La2 3 0.0000 0.0000 0.5000 1 In In3 3 0.0000 0.0000 0.6664 1 ]
agm005948340
Fe9NpU2
data_[Np3U6Fe27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7564] _cell_length_b [4.7564] _cell_length_c [25.2086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NpU2Fe9] _chemical_formula_sum '[Np3 U6 Fe27]' _cell_volume [493.8973] _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 [ Np Np0 3 0.0000 0.0000 0.0000 1 U U1 6 0.0000 0.0000 0.1444 1 Fe Fe2 18 0.0014 0.5007 0.0819 1 Fe Fe3 6 0.0000 0.0000 0.3329 1 Fe Fe4 3 -0.0000 -0.0000 0.5000 1 ]
agm001784813
NSb2TeV
data_[V1Sb2Te1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0229] _cell_length_b [5.0229] _cell_length_c [4.9675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VSb2TeN] _chemical_formula_sum '[V1 Sb2 Te1 N1]' _cell_volume [125.3293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 1 0.5000 0.5000 0.5000 1 ]
agm004436128
AgBeRh2
data_[Be1Ag1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1706] _cell_length_b [4.1706] _cell_length_c [3.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeAgRh2] _chemical_formula_sum '[Be1 Ag1 Rh2]' _cell_volume [55.3907] _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 Ag Ag1 1 0.5000 0.5000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
agm003448998
Ho4PSb2
data_[Ho8Sb4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6357] _cell_length_b [6.5111] _cell_length_c [9.2472] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2292] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho4Sb2P] _chemical_formula_sum '[Ho8 Sb4 P2]' _cell_volume [377.2364] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.4958 0.0028 0.2387 1 Ho Ho1 2 0.0610 0.7500 0.8577 1 Ho Ho2 2 0.0971 0.7500 0.4361 1 Sb Sb3 2 0.2860 0.2500 0.9439 1 Sb Sb4 2 0.3077 0.2500 0.4586 1 P P5 2 0.1557 0.7500 0.1629 1 ]
agm001085506
Ac4CSi2
data_[Ac8Si4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1874] _cell_length_b [5.1874] _cell_length_c [16.6608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac4Si2C] _chemical_formula_sum '[Ac8 Si4 C2]' _cell_volume [448.3345] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.1762 1 Ac Ac1 4 0.0000 0.5000 0.0000 1 Si Si2 4 0.0000 0.0000 0.3662 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm005677890
Cu5Pa2Zn12
data_[Pa6Zn36Cu15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.8403] _cell_length_b [8.8403] _cell_length_c [12.9214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2Zn12Cu5] _chemical_formula_sum '[Pa6 Zn36 Cu15]' _cell_volume [874.5221] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 6 0.0000 0.0000 0.3419 1 Zn Zn1 18 0.0000 0.2894 0.0000 1 Zn Zn2 18 0.0012 0.5006 0.8490 1 Cu Cu3 9 0.0000 0.5000 0.5000 1 Cu Cu4 6 0.0000 0.0000 0.1076 1 ]
agm005029041
AsBiPd3Tl
data_[Tl4Bi4As4Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0841] _cell_length_b [13.8949] _cell_length_c [5.6135] _cell_angle_alpha [90.0000] _cell_angle_beta [115.6162] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TlBiAsPd3] _chemical_formula_sum '[Tl4 Bi4 As4 Pd12]' _cell_volume [498.2466] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.2316 0.7500 1 Bi Bi1 4 0.0000 0.4030 0.2500 1 As As2 4 0.0000 0.0220 0.2500 1 Pd Pd3 8 0.2212 0.4190 0.8920 1 Pd Pd4 4 0.0000 0.2007 0.2500 1 ]
agm005796218
ClH2Pr
data_[Pr2H4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.9354] _cell_length_b [3.9354] _cell_length_c [10.3573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PrH2Cl] _chemical_formula_sum '[Pr2 H4 Cl2]' _cell_volume [138.9158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.3333 0.6667 0.3344 1 H H1 2 0.0000 0.0000 0.3585 1 H H2 2 0.3333 0.6667 0.5618 1 Cl Cl3 2 0.3333 0.6667 0.8395 1 ]
agm003606060
LaPtY
data_[La4Y4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8618] _cell_length_b [6.8977] _cell_length_c [7.1471] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaYPt] _chemical_formula_sum '[La4 Y4 Pt4]' _cell_volume [337.5845] _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 0.2483 0.0000 0.8865 1 Y Y1 4 0.0000 0.2546 0.5000 1 Pt Pt2 4 0.2228 0.0000 0.2777 1 ]
agm002160520
AsCuMg
data_[Mg4Cu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8119] _cell_length_b [3.9978] _cell_length_c [7.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgCuAs] _chemical_formula_sum '[Mg4 Cu4 As4]' _cell_volume [200.1308] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0342 0.2500 0.1865 1 Cu Cu1 4 0.1172 0.2500 0.5603 1 As As2 4 0.2471 0.2500 0.8804 1 ]
agm003957998
CaFeOs2
data_[Ca1Fe1Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7358] _cell_length_b [4.2925] _cell_length_c [5.8550] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2412] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaFeOs2] _chemical_formula_sum '[Ca1 Fe1 Os2]' _cell_volume [66.9294] _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 0.0000 1 Fe Fe1 1 0.0000 0.5000 0.5000 1 Os Os2 2 0.1727 0.0000 0.3014 1 ]
agm003861907
Al2BaPb
data_[Ba1Al2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [4.4166] _cell_length_b [4.4405] _cell_length_c [6.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6576] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BaAl2Pb] _chemical_formula_sum '[Ba1 Al2 Pb1]' _cell_volume [126.2720] _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 0.4226 0.0000 0.4380 1 Al Al1 1 0.8588 0.0000 0.9716 1 Al Al2 1 0.8863 0.5000 0.2035 1 Pb Pb3 1 0.3323 0.5000 0.8869 1 ]
agm002848555
HfLiRu2
data_[Li4Hf4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.8152] _cell_length_b [6.8152] _cell_length_c [5.3211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiHfRu2] _chemical_formula_sum '[Li4 Hf4 Ru8]' _cell_volume [247.1490] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2175 0.7500 0.6250 1 ]
agm001181459
Er4EuNd
data_[Nd4Eu4Er16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4465] _cell_length_b [9.4465] _cell_length_c [9.4465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdEuEr4] _chemical_formula_sum '[Nd4 Eu4 Er16]' _cell_volume [842.9819] _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 0.0000 0.0000 1 Eu Eu1 4 0.2500 0.2500 0.7500 1 Er Er2 16 0.1262 0.1262 0.3738 1 ]
agm003628857
NiPr2Pt
data_[Pr4Ni2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.7603] _cell_length_b [4.4437] _cell_length_c [7.9430] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1076] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Pr2NiPt] _chemical_formula_sum '[Pr4 Ni2 Pt2]' _cell_volume [190.9243] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.2215 0.2500 0.9320 1 Pr Pr1 2 0.2246 0.2500 0.4300 1 Ni Ni2 2 0.3460 0.7500 0.2103 1 Pt Pt3 2 0.3433 0.7500 0.7119 1 ]
agm004793742
Ag2CdCuSc4
data_[Sc12Cd3Cu3Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8530] _cell_length_b [4.8530] _cell_length_c [23.6550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sc4CdCuAg2] _chemical_formula_sum '[Sc12 Cd3 Cu3 Ag6]' _cell_volume [482.4797] _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 [ Sc Sc0 6 0.0000 0.0000 0.1306 1 Sc Sc1 6 0.0000 0.0000 0.3818 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 Cu Cu3 3 -0.0000 -0.0000 0.5000 1 Ag Ag4 6 0.0000 0.0000 0.2545 1 ]
agm004349923
CrScW2
data_[Sc2Cr2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2606] _cell_length_b [9.2624] _cell_length_c [2.6737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ScCrW2] _chemical_formula_sum '[Sc2 Cr2 W4]' _cell_volume [130.2780] _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 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 W W2 4 0.2500 0.2500 0.0000 1 ]
oqmd-6136649
Au4CeLa2Si4
data_[La4Ce2Si8Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3384] _cell_length_b [4.3546] _cell_length_c [25.3167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2Ce(SiAu)4] _chemical_formula_sum '[La4 Ce2 Si8 Au8]' _cell_volume [478.2841] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.3513 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.0000 0.4527 1 Si Si3 4 0.0000 0.5000 0.1928 1 Au Au4 4 0.0000 0.0000 0.2495 1 Au Au5 4 0.0000 0.5000 0.0951 1 ]
agm005417805
K4Si
data_[K8Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.1035] _cell_length_b [8.1035] _cell_length_c [8.1035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4Si] _chemical_formula_sum '[K8 Si2]' _cell_volume [532.1299] _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 8 0.2500 0.2500 0.2500 1 Si Si1 2 0.0000 0.0000 0.0000 1 ]
agm001010100
BrCeTb
data_[Tb4Ce4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6327] _cell_length_b [3.5381] _cell_length_c [6.5292] _cell_angle_alpha [90.0000] _cell_angle_beta [95.1893] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbCeBr] _chemical_formula_sum '[Tb4 Ce4 Br4]' _cell_volume [336.6470] _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 0.0986 0.0000 0.3812 1 Ce Ce1 4 0.0752 0.5000 0.9033 1 Br Br2 4 0.2451 0.0000 0.7530 1 ]
agm005471042
CdLi4Ru
data_[Li16Cd4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0082] _cell_length_b [7.0082] _cell_length_c [7.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li4CdRu] _chemical_formula_sum '[Li16 Cd4 Ru4]' _cell_volume [344.2005] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1230 0.3770 0.8770 1 Cd Cd1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
agm2000060861
HoTe3Tm
data_[Ho1Tm1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3046] _cell_length_b [18.9985] _cell_length_c [8.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HoTmTe3] _chemical_formula_sum '[Ho1 Tm1 Te3]' _cell_volume [655.4494] _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 [ Ho Ho0 1 0.0000 0.5000 0.3433 1 Tm Tm1 1 0.5000 0.5000 0.7296 1 Te Te2 2 0.0000 0.3948 0.6107 1 Te Te3 1 0.5000 0.5000 0.0970 1 ]
agm006062470
CoLa6Tl3
data_[La12Tl6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.0896] _cell_length_b [5.4232] _cell_length_c [11.3967] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [La6Tl3Co] _chemical_formula_sum '[La12 Tl6 Co2]' _cell_volume [604.7073] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0668 0.7500 0.8323 1 La La1 2 0.1171 0.7500 0.1426 1 La La2 2 0.1363 0.2500 0.6253 1 La La3 2 0.2001 0.7500 0.4833 1 La La4 2 0.3373 0.2500 0.3119 1 La La5 2 0.4779 0.7500 0.0851 1 Tl Tl6 2 0.2207 0.2500 0.0036 1 Tl Tl7 2 0.3681 0.7500 0.7714 1 Tl Tl8 2 0.4730 0.2500 0.6103 1 Co Co9 2 0.0692 0.2500 0.3793 1 ]
agm001746802
IO2OsPt
data_[Os1Pt1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7911] _cell_length_b [3.7911] _cell_length_c [8.0597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsPtIO2] _chemical_formula_sum '[Os1 Pt1 I1 O2]' _cell_volume [115.8372] _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 [ Os Os0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm002910466
B2In2Re
data_[In4Re2B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.9007] _cell_length_b [2.9007] _cell_length_c [17.2042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2ReB2] _chemical_formula_sum '[In4 Re2 B4]' _cell_volume [144.7583] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.3793 1 Re Re1 2 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.5000 0.2500 1 ]
agm001285705
GeLiNiSn
data_[Li4Ni4Sn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3497] _cell_length_b [6.3497] _cell_length_c [6.3497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNiSnGe] _chemical_formula_sum '[Li4 Ni4 Sn4 Ge4]' _cell_volume [256.0062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm001226387
PmPu2Sn
data_[Pm1Pu2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6182] _cell_length_b [4.6182] _cell_length_c [5.1371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPu2Sn] _chemical_formula_sum '[Pm1 Pu2 Sn1]' _cell_volume [109.5598] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.5000 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
agm003754200
AcLaS4
data_[Ac4La4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.5143] _cell_length_b [7.5143] _cell_length_c [11.4130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [AcLaS4] _chemical_formula_sum '[Ac4 La4 S16]' _cell_volume [644.4296] _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 Ac Ac1 4 0.0000 0.0000 0.5000 1 S S2 16 0.2431 0.2500 0.1250 1 ]
agm001354565
AgAlSmTm
data_[Sm4Tm4Al4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3205] _cell_length_b [7.3205] _cell_length_c [7.3205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmTmAlAg] _chemical_formula_sum '[Sm4 Tm4 Al4 Ag4]' _cell_volume [392.3094] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm002513501
AgLi3Zr
data_[Li3Zr1Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6443] _cell_length_b [4.6443] _cell_length_c [4.6443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Li3ZrAg] _chemical_formula_sum '[Li3 Zr1 Ag1]' _cell_volume [100.1773] _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 3 0.0000 0.0000 0.5000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]
oqmd-7410226
KNiSe3Ti
data_[K4Ti4Ni4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6660] _cell_length_b [15.2199] _cell_length_c [9.6700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [KTiNiSe3] _chemical_formula_sum '[K4 Ti4 Ni4 Se12]' _cell_volume [539.5537] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2513 0.2500 1 Ti Ti1 4 0.0000 0.5000 0.0000 1 Ni Ni2 4 0.0000 0.0267 0.7500 1 Se Se3 8 0.0000 0.1162 0.5534 1 Se Se4 4 0.0000 0.4311 0.7500 1 ]
agm004602956
Pb2Sc6SnTe3
data_[Sc12Sn2Te6Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3494] _cell_length_b [4.1827] _cell_length_c [8.4174] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2037] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc6SnTe3Pb2] _chemical_formula_sum '[Sc12 Sn2 Te6 Pb4]' _cell_volume [626.2881] _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 4 0.0012 0.0000 0.2418 1 Sc Sc1 4 0.1634 0.5000 0.0855 1 Sc Sc2 4 0.1677 0.5000 0.5793 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1671 0.0000 0.8334 1 Te Te5 2 0.0000 0.5000 0.5000 1 Pb Pb6 4 0.1667 0.0000 0.3331 1 ]
agm003723721
HoNi3Sn
data_[Ho4Ni12Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.2689] _cell_length_b [10.0671] _cell_length_c [6.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [HoNi3Sn] _chemical_formula_sum '[Ho4 Ni12 Sn4]' _cell_volume [369.3781] _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 [ Ho Ho0 4 0.0000 0.2500 0.9212 1 Ni Ni1 8 0.2500 0.1290 0.2500 1 Ni Ni2 4 0.0000 0.2500 0.4922 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
agm003774523
BiCdIn6
data_[Cd1In6Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0067] _cell_length_b [5.0067] _cell_length_c [8.8326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdIn6Bi] _chemical_formula_sum '[Cd1 In6 Bi1]' _cell_volume [221.4106] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.5000 0.2584 1 In In2 1 0.5000 0.5000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 Bi Bi4 1 0.0000 0.0000 0.0000 1 ]
agm004803427
Al2Au4CaLi
data_[Li3Ca3Al6Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4632] _cell_length_b [4.4632] _cell_length_c [25.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiCa(AlAu2)2] _chemical_formula_sum '[Li3 Ca3 Al6 Au12]' _cell_volume [445.0073] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 3 -0.0000 -0.0000 0.5000 1 Ca Ca1 3 0.0000 0.0000 0.0000 1 Al Al2 6 0.0000 0.0000 0.2390 1 Au Au3 6 0.0000 0.0000 0.1324 1 Au Au4 6 0.0000 0.0000 0.4003 1 ]
agm001289203
GeSmTbTl
data_[Tb4Sm4Tl4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4620] _cell_length_b [7.4620] _cell_length_c [7.4620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmTlGe] _chemical_formula_sum '[Tb4 Sm4 Tl4 Ge4]' _cell_volume [415.4950] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
agm003882684
Ag2CdRh
data_[Cd1Ag2Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8926] _cell_length_b [4.1784] _cell_length_c [5.7436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdAg2Rh] _chemical_formula_sum '[Cd1 Ag2 Rh1]' _cell_volume [69.4189] _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 0.0000 1 Ag Ag1 2 0.0000 0.0000 0.2591 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
agm004139373
BeBr2In
data_[Be1In1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3824] _cell_length_b [3.3824] _cell_length_c [8.7728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeInBr2] _chemical_formula_sum '[Be1 In1 Br2]' _cell_volume [100.3638] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.7798 1 In In1 1 0.0000 0.0000 0.5160 1 Br Br2 1 0.0000 0.0000 0.9033 1 Br Br3 1 0.5000 0.5000 0.3009 1 ]
oqmd-8975646
Mo4N3Pb3Ti2
data_[Ti8Mo16Pb12N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.8333] _cell_length_b [5.6092] _cell_length_c [13.8554] _cell_angle_alpha [90.0000] _cell_angle_beta [103.3033] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ti2Mo4(PbN)3] _chemical_formula_sum '[Ti8 Mo16 Pb12 N12]' _cell_volume [743.7075] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.0680 0.4072 0.4261 1 Mo Mo1 8 0.1092 0.0614 0.5756 1 Mo Mo2 8 0.2138 0.0952 0.9243 1 Pb Pb3 8 0.1663 0.4156 0.7476 1 Pb Pb4 4 0.0000 0.0836 0.2500 1 N N5 8 0.0789 0.2678 0.0011 1 N N6 4 0.2500 0.2500 0.5000 1 ]
agm006086841
Sc4Sm7Y
data_[Sm7Y1Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1195] _cell_length_b [7.0661] _cell_length_c [8.6744] _cell_angle_alpha [90.0219] _cell_angle_beta [103.6588] _cell_angle_gamma [89.9950] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sm7YSc4] _chemical_formula_sum '[Sm7 Y1 Sc4]' _cell_volume [364.4830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.2244 0.9995 0.6633 1 Sm Sm1 2 0.2870 0.2563 0.3406 1 Sm Sm2 2 0.4967 0.7425 0.0081 1 Sm Sm3 1 0.0000 0.5000 0.0000 1 Y Y4 1 0.0000 0.0000 0.0000 1 Sc Sc5 2 0.2140 0.5009 0.6596 1 Sc Sc6 2 0.2726 0.7417 0.3372 1 ]
oqmd-9160936
Cr2InO8Sc
data_[Sc1Cr2In1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.5491] _cell_length_b [5.5491] _cell_length_c [7.0541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ScCr2InO8] _chemical_formula_sum '[Sc1 Cr2 In1 O8]' _cell_volume [188.1087] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Cr Cr1 2 0.3333 0.6667 0.2579 1 In In2 1 0.0000 0.0000 0.5000 1 O O3 6 0.1682 0.3363 0.1838 1 O O4 2 0.3333 0.6667 0.4881 1 ]
oqmd-6481837
CuIrNaP2
data_[Na2Cu2P4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9998] _cell_length_b [3.9998] _cell_length_c [9.5604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NaCuP2Ir] _chemical_formula_sum '[Na2 Cu2 P4 Ir2]' _cell_volume [152.9494] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.7500 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 P P2 4 0.0000 0.5000 0.1330 1 Ir Ir3 2 0.0000 0.0000 0.5000 1 ]
agm004810799
CaGePb2Te4
data_[Ca1Ge1Te4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8404] _cell_length_b [4.5046] _cell_length_c [7.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3296] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CaGe(Te2Pb)2] _chemical_formula_sum '[Ca1 Ge1 Te4 Pb2]' _cell_volume [261.5939] _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 0.0000 1 Ge Ge1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.2347 0.5000 0.2289 1 Te Te3 2 0.2468 0.0000 0.7657 1 Pb Pb4 1 0.0000 0.5000 0.5000 1 Pb Pb5 1 0.5000 0.0000 0.5000 1 ]
agm002843262
In2KNb
data_[K4Nb4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9150] _cell_length_b [5.9150] _cell_length_c [19.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [KNbIn2] _chemical_formula_sum '[K4 Nb4 In8]' _cell_volume [674.4530] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.0000 0.0000 0.0000 1 In In2 8 0.0137 0.2500 0.1250 1 ]
agm001111848
Ag2EuPu
data_[Eu4Pu4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Pu 1.2800 1.7500 0.9675 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4998] _cell_length_b [7.4998] _cell_length_c [7.4998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [EuPuAg2] _chemical_formula_sum '[Eu4 Pu4 Ag8]' _cell_volume [421.8451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.0000 1 Pu Pu1 4 0.0000 0.0000 0.5000 1 Ag Ag2 8 0.2500 0.2500 0.2500 1 ]
oqmd-5092470
GaGe13MnSi17
data_[Mn1Ga1Si17Ge13] 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 Si 1.9000 1.1000 0.5400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.6071] _cell_length_b [3.9352] _cell_length_c [31.5416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1494] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [MnGaSi17Ge13] _chemical_formula_sum '[Mn1 Ga1 Si17 Ge13]' _cell_volume [695.9735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.2591 0.0000 0.6897 1 Ga Ga1 1 0.0111 0.0000 0.6252 1 Si Si2 1 0.0045 0.0000 0.7502 1 Si Si3 1 0.0055 0.0000 0.0018 1 Si Si4 1 0.2537 0.0000 0.8113 1 Si Si5 1 0.2546 0.0000 0.3114 1 Si Si6 1 0.2556 0.0000 0.0621 1 Si Si7 1 0.2588 0.0000 0.5626 1 Si Si8 1 0.4930 0.5000 0.6887 1 Si Si9 1 0.4934 0.5000 0.5620 1 Si Si10 1 0.4934 0.5000 0.8125 1 Si Si11 1 0.4948 0.5000 0.0632 1 Si Si12 1 0.4973 0.5000 0.3122 1 Si Si13 1 0.5063 0.5000 0.4360 1 Si Si14 1 0.7433 0.5000 0.3738 1 Si Si15 1 0.7439 0.5000 0.8729 1 Si Si16 1 0.7444 0.5000 0.1238 1 Si Si17 1 0.7549 0.5000 0.2521 1 Si Si18 1 0.9970 0.0000 0.2517 1 Ge Ge19 1 0.0060 0.0000 0.5009 1 Ge Ge20 1 0.2437 0.0000 0.9381 1 Ge Ge21 1 0.2438 0.0000 0.1887 1 Ge Ge22 1 0.2559 0.0000 0.4366 1 Ge Ge23 1 0.5065 0.5000 0.9368 1 Ge Ge24 1 0.5091 0.5000 0.1883 1 Ge Ge25 1 0.7324 0.5000 0.6257 1 Ge Ge26 1 0.7453 0.5000 0.5001 1 Ge Ge27 1 0.7509 0.5000 0.7505 1 Ge Ge28 1 0.7551 0.5000 0.0019 1 Ge Ge29 1 0.9947 0.0000 0.8730 1 Ge Ge30 1 0.9959 0.0000 0.1234 1 Ge Ge31 1 0.9960 0.0000 0.3730 1 ]
agm004519881
Ac2Pt4Sb3Sm
data_[Ac2Sm1Sb3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6786] _cell_length_b [4.6786] _cell_length_c [11.4096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2SmSb3Pt4] _chemical_formula_sum '[Ac2 Sm1 Sb3 Pt4]' _cell_volume [249.7533] _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 0.7805 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.1235 1 Sb Sb3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3543 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm004584933
DySe6Tl2U2
data_[Dy2U4Tl4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1936] _cell_length_b [12.4673] _cell_length_c [8.2040] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8307] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyU2(TlSe3)2] _chemical_formula_sum '[Dy2 U4 Tl4 Se12]' _cell_volume [704.2535] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.5000 1 U U1 4 0.0000 0.3337 0.5000 1 Tl Tl2 4 0.0000 0.1655 0.0000 1 Se Se3 8 0.2338 0.8322 0.7021 1 Se Se4 4 0.2329 0.5000 0.7026 1 ]
agm001596297
Ag2HfPdTl
data_[Hf1Tl1Ag2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1725] _cell_length_b [5.1725] _cell_length_c [5.5691] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTlAg2Pd] _chemical_formula_sum '[Hf1 Tl1 Ag2 Pd1]' _cell_volume [148.9978] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm004030931
CoRu2Zn
data_[Zn2Co2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.7669] _cell_length_b [4.5052] _cell_length_c [8.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZnCoRu2] _chemical_formula_sum '[Zn2 Co2 Ru4]' _cell_volume [109.0448] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Co Co1 2 0.0000 0.5000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.2572 1 ]
agm005989535
AgDy4Ho3
data_[Dy4Ho3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5356] _cell_length_b [3.5356] _cell_length_c [18.9042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy4Ho3Ag] _chemical_formula_sum '[Dy4 Ho3 Ag1]' _cell_volume [236.3047] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.1018 1 Dy Dy1 2 0.0000 0.0000 0.3675 1 Ho Ho2 2 0.5000 0.5000 0.2361 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Ag Ag4 1 0.5000 0.5000 0.0000 1 ]
oqmd-4145208
HTa
data_[Ta1H1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [2.9575] _cell_length_b [2.9575] _cell_length_c [2.7902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TaH] _chemical_formula_sum '[Ta1 H1]' _cell_volume [21.1359] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 H H1 1 0.3333 0.6667 0.5000 1 ]
agm001554952
CaCuOsPb2
data_[Ca1Cu1Os1Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7687] _cell_length_b [5.7687] _cell_length_c [4.8517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCuOsPb2] _chemical_formula_sum '[Ca1 Cu1 Os1 Pb2]' _cell_volume [161.4536] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 Os Os2 1 0.0000 0.0000 0.5000 1 Pb Pb3 2 0.0000 0.5000 0.0000 1 ]
agm001409469
AlGdHgHo
data_[Gd4Ho4Al4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3826] _cell_length_b [7.3826] _cell_length_c [7.3826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdHoAlHg] _chemical_formula_sum '[Gd4 Ho4 Al4 Hg4]' _cell_volume [402.3771] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
agm001818732
Ca12F5Tl3
data_[Ca96Tl24F40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.4255] _cell_length_b [16.4255] _cell_length_c [16.4255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ca12Tl3F5] _chemical_formula_sum '[Ca96 Tl24 F40]' _cell_volume [4431.5352] _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 96 0.0365 0.0549 0.6528 1 Tl Tl1 24 0.0000 0.2500 0.1250 1 F F2 24 0.0000 0.2500 0.3750 1 F F3 16 0.0000 0.0000 0.0000 1 ]
agm005677376
Ge4Pm2Tm3
data_[Pm4Tm6Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8844] _cell_length_b [7.8011] _cell_length_c [7.5943] _cell_angle_alpha [90.0000] _cell_angle_beta [111.1573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm2Tm3Ge4] _chemical_formula_sum '[Pm4 Tm6 Ge8]' _cell_volume [435.6164] _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 0.1954 0.6800 0.5654 1 Tm Tm1 4 0.2422 0.1645 0.7364 1 Tm Tm2 2 0.5000 0.0000 0.5000 1 Ge Ge3 4 0.0864 0.0401 0.3362 1 Ge Ge4 4 0.4929 0.6315 0.3682 1 ]
agm2000135409
H6InK2O6
data_[K2In1H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [6.5575] _cell_length_b [6.5575] _cell_length_c [19.0014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [K2In(HO)6] _chemical_formula_sum '[K2 In1 H6 O6]' _cell_volume [707.6186] _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 2 0.3333 0.6667 0.5264 1 In In1 1 0.0000 0.0000 0.5000 1 H H2 6 0.1409 0.8436 0.3947 1 O O3 6 0.0400 0.7522 0.4337 1 ]
agm2000065753
K2Sn2Te3
data_[K2Sn2Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.4691] _cell_length_b [4.5647] _cell_length_c [20.6860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [K2Sn2Te3] _chemical_formula_sum '[K2 Sn2 Te3]' _cell_volume [705.2693] _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 0.5944 0.5000 0.3731 1 K K1 1 0.6892 0.5000 0.6139 1 Sn Sn2 1 0.0467 0.0000 0.4531 1 Sn Sn3 1 0.2961 0.0000 0.5659 1 Te Te4 1 0.1008 0.5000 0.3649 1 Te Te5 1 0.1533 0.5000 0.6398 1 Te Te6 1 0.6818 0.0000 0.4893 1 ]
mp-1093790
Ga2PdTc
data_[Ga4Tc2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.6869] _cell_length_b [10.3925] _cell_length_c [14.6388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ga2TcPd] _chemical_formula_sum '[Ga4 Tc2 Pd2]' _cell_volume [1473.6966] _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 0.2494 0.5000 0.5000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 ]
agm005859121
HPRb4
data_[Rb16P4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.5512] _cell_length_b [17.3844] _cell_length_c [10.7453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb4PH] _chemical_formula_sum '[Rb16 P4 H4]' _cell_volume [1223.7760] _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 0.0000 0.0965 0.5700 1 Rb Rb1 4 0.0000 0.2501 0.2500 1 Rb Rb2 4 0.0000 0.3983 0.7500 1 P P3 4 0.0000 0.0632 0.2500 1 H H4 4 0.0000 0.2238 0.7500 1 ]
agm001424314
Be2BiKO
data_[K1Be2Bi1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9967] _cell_length_b [4.9967] _cell_length_c [4.6795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBe2BiO] _chemical_formula_sum '[K1 Be2 Bi1 O1]' _cell_volume [116.8314] _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 Be Be1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6561559
FeV2
data_[V16Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.6741] _cell_length_b [6.6741] _cell_length_c [6.6741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [V2Fe] _chemical_formula_sum '[V16 Fe8]' _cell_volume [297.2934] _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 [ V V0 16 0.1250 0.1250 0.1250 1 Fe Fe1 8 0.0000 0.0000 0.5000 1 ]
agm005050849
BaBeMnO4
data_[Ba2Mn2Be2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8711] _cell_length_b [5.4469] _cell_length_c [6.6656] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaMnBeO4] _chemical_formula_sum '[Ba2 Mn2 Be2 O8]' _cell_volume [175.6106] _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 0.2693 0.2500 0.9013 1 Mn Mn1 2 0.3311 0.7500 0.5596 1 Be Be2 2 0.1488 0.2500 0.3373 1 O O3 4 0.3797 0.0255 0.3187 1 O O4 2 0.0272 0.2500 0.5488 1 O O5 2 0.1401 0.7500 0.8165 1 ]
agm005160652
MgSm2TbTe5
data_[Tb4Sm8Mg4Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.3311] _cell_length_b [18.8964] _cell_length_c [13.5436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbSm2MgTe5] _chemical_formula_sum '[Tb4 Sm8 Mg4 Te20]' _cell_volume [1108.4256] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.2042 0.0113 1 Sm Sm1 4 0.0000 0.1120 0.6832 1 Sm Sm2 4 0.0000 0.1347 0.3017 1 Mg Mg3 4 0.0000 0.4473 0.4567 1 Te Te4 4 0.0000 0.0488 0.0769 1 Te Te5 4 0.0000 0.2826 0.6720 1 Te Te6 4 0.0000 0.3126 0.3462 1 Te Te7 4 0.0000 0.3653 0.9995 1 Te Te8 4 0.0000 0.4950 0.7765 1 ]
agm2000053708
As3CrCu3
data_[Cr1Cu3As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.8127] _cell_length_b [19.1379] _cell_length_c [6.7943] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1654] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cr(CuAs)3] _chemical_formula_sum '[Cr1 Cu3 As3]' _cell_volume [361.0630] _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 [ Cr Cr0 1 0.1871 0.5000 0.2899 1 Cu Cu1 2 0.3667 0.4036 0.7387 1 Cu Cu2 1 0.8100 0.5000 0.6221 1 As As3 2 0.7569 0.3919 0.4207 1 As As4 1 0.5738 0.5000 0.9865 1 ]
agm001679827
AsBr2CIn
data_[In1As1C1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5102] _cell_length_b [5.5102] _cell_length_c [5.5128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAsCBr2] _chemical_formula_sum '[In1 As1 C1 Br2]' _cell_volume [167.3790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 As As1 1 0.0000 0.0000 0.5000 1 C C2 1 0.5000 0.5000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
oqmd-8881488
LiRbSe3Zr
data_[Rb4Li4Zr4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.4255] _cell_length_b [4.0131] _cell_length_c [10.7298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [RbLiZrSe3] _chemical_formula_sum '[Rb4 Li4 Zr4 Se12]' _cell_volume [664.2171] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2304 0.2500 0.0311 1 Li Li1 4 0.0139 0.7500 0.0919 1 Zr Zr2 4 0.0131 0.2500 0.3336 1 Se Se3 4 0.0798 0.7500 0.8706 1 Se Se4 4 0.0893 0.2500 0.5694 1 Se Se5 4 0.1237 0.7500 0.2656 1 ]
agm001381340
GdInLiOs
data_[Li4Gd4In4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7662] _cell_length_b [6.7662] _cell_length_c [6.7662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiGdInOs] _chemical_formula_sum '[Li4 Gd4 In4 Os4]' _cell_volume [309.7712] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 In In2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm005048700
BaGeSe4Sr
data_[Ba2Sr2Ge2Se8] 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 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1722] _cell_length_b [7.1346] _cell_length_c [8.9165] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8459] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaSrGeSe4] _chemical_formula_sum '[Ba2 Sr2 Ge2 Se8]' _cell_volume [434.3095] _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 0.2609 0.2500 0.0659 1 Sr Sr1 2 0.2345 0.2500 0.5568 1 Ge Ge2 2 0.2199 0.7500 0.3090 1 Se Se3 4 0.0004 0.5078 0.7458 1 Se Se4 2 0.4058 0.7500 0.5787 1 Se Se5 2 0.4086 0.7500 0.1297 1 ]
agm001020362
AgCdPa
data_[Pa2Cd2Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.8936] _cell_length_b [2.9522] _cell_length_c [16.1081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [PaCdAg] _chemical_formula_sum '[Pa2 Cd2 Ag2]' _cell_volume [137.6025] _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 0.6692 1 Cd Cd1 2 0.0000 0.0000 0.4858 1 Ag Ag2 2 0.0000 0.0000 0.8449 1 ]
agm003726724
S3TeU
data_[U4Te4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.4556] _cell_length_b [4.2189] _cell_length_c [7.0343] _cell_angle_alpha [90.0000] _cell_angle_beta [103.4038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [UTeS3] _chemical_formula_sum '[U4 Te4 S12]' _cell_volume [475.0520] _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 4 0.1996 0.0000 0.7325 1 Te Te1 4 0.0704 0.5000 0.4222 1 S S2 4 0.0468 0.0000 0.7560 1 S S3 4 0.1731 0.5000 0.9499 1 S S4 4 0.2039 0.0000 0.3449 1 ]
agm004770008
AsS4Tl2Zn
data_[Tl16Zn8As8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.9548] _cell_length_b [13.1547] _cell_length_c [22.7535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Tl2ZnAsS4] _chemical_formula_sum '[Tl16 Zn8 As8 S32]' _cell_volume [1782.3575] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 16 0.0000 0.0000 0.1845 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 As As2 8 0.0000 0.0000 0.5000 1 S S3 32 0.0059 0.1467 0.6979 1 ]
agm006079371
Ba12Si5Tl
data_[Ba24Tl2Si10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [11.0141] _cell_length_b [11.5508] _cell_length_c [11.8244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ba12TlSi5] _chemical_formula_sum '[Ba24 Tl2 Si10]' _cell_volume [1504.3113] _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 8 0.0000 0.2023 0.2170 1 Ba Ba1 8 0.1984 0.5000 0.1802 1 Ba Ba2 8 0.2222 0.3241 0.5000 1 Tl Tl3 2 0.0000 0.0000 0.5000 1 Si Si4 4 0.0000 0.3920 0.0000 1 Si Si5 4 0.0000 0.5000 0.3975 1 Si Si6 2 0.0000 0.0000 0.0000 1 ]
agm001751856
INO2Zn
data_[Zn1I1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 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 [4.0187] _cell_length_b [4.0187] _cell_length_c [4.3011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnINO2] _chemical_formula_sum '[Zn1 I1 N1 O2]' _cell_volume [69.4635] _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 0.5000 0.5000 0.5000 1 I I1 1 0.0000 0.0000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm006005823
SmTb4Tm10
data_[Tb8Sm2Tm20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.7068] _cell_length_b [9.7068] _cell_length_c [10.7672] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Tb4SmTm10] _chemical_formula_sum '[Tb8 Sm2 Tm20]' _cell_volume [1014.5118] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0572 0.2945 0.5000 1 Sm Sm1 2 0.0000 0.0000 0.0000 1 Tm Tm2 16 0.1215 0.2206 0.8325 1 Tm Tm3 4 0.0000 0.5000 0.2500 1 ]
agm001546310
BaCInRe2
data_[Ba1In1Re2C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2308] _cell_length_b [5.2308] _cell_length_c [4.5031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaInRe2C] _chemical_formula_sum '[Ba1 In1 Re2 C1]' _cell_volume [123.2125] _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 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Re Re2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.5000 1 ]
agm005888758
PbSr2Tl2
data_[Sr8Tl8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6717] _cell_length_b [4.8633] _cell_length_c [10.3819] _cell_angle_alpha [90.0000] _cell_angle_beta [106.2437] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sr2Tl2Pb] _chemical_formula_sum '[Sr8 Tl8 Pb4]' _cell_volume [711.1986] _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 0.1256 0.5000 0.4028 1 Sr Sr1 4 0.1389 0.5000 0.9972 1 Tl Tl2 4 0.0197 0.0000 0.1583 1 Tl Tl3 4 0.1132 0.0000 0.6499 1 Pb Pb4 4 0.2424 0.0000 0.2459 1 ]
oqmd-6428676
AcLa2Si2
data_[Ac4La8Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.5392] _cell_length_b [5.5392] _cell_length_c [18.8158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Ac(LaSi)2] _chemical_formula_sum '[Ac4 La8 Si8]' _cell_volume [577.3266] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.0000 0.1812 1 Ac Ac1 4 0.0000 0.0000 0.0000 1 Si Si2 8 0.0000 0.2500 0.6250 1 ]
agm004561884
HoPm4Pr2Sm2
data_[Pm8Pr4Sm4Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0633] _cell_length_b [3.6788] _cell_length_c [9.7813] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5865] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4Pr2Sm2Ho] _chemical_formula_sum '[Pm8 Pr4 Sm4 Ho2]' _cell_volume [618.6940] _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 0.0184 0.5000 0.3313 1 Pr Pr1 4 0.1651 0.5000 0.9992 1 Pm Pm2 4 0.1853 0.0000 0.3334 1 Sm Sm3 4 0.1474 0.0000 0.6659 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 ]
mp-1245612
Mn7N6Si
data_[Mn28Si4N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [8.6211] _cell_length_b [5.9137] _cell_length_c [10.5229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Mn7SiN6] _chemical_formula_sum '[Mn28 Si4 N24]' _cell_volume [536.4905] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 8 0.0027 0.3285 0.4670 1 Mn Mn1 8 0.2033 0.1914 0.9118 1 Mn Mn2 8 0.2468 0.3042 0.1600 1 Mn Mn3 4 0.0000 0.4499 0.7500 1 Si Si4 4 0.0000 0.0406 0.2500 1 N N5 8 0.0180 0.1780 0.6314 1 N N6 8 0.1154 0.2718 0.3115 1 N N7 8 0.2037 0.4582 0.0074 1 ]
agm005518716
Rh3Ta5
data_[Ta20Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2007] _cell_length_b [14.3783] _cell_length_c [7.6141] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6172] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ta5Rh3] _chemical_formula_sum '[Ta20 Rh12]' _cell_volume [542.6632] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 8 0.0994 0.1768 0.7052 1 Ta Ta1 8 0.1627 0.3973 0.8514 1 Ta Ta2 4 0.2466 0.5000 0.4929 1 Rh Rh3 4 0.0000 0.2463 0.0000 1 Rh Rh4 4 0.0000 0.3280 0.5000 1 Rh Rh5 4 0.1414 0.0000 0.8487 1 ]
agm001542375
CCuFe2Zr
data_[Zr1Fe2Cu1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8861] _cell_length_b [3.8861] _cell_length_c [3.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrFe2CuC] _chemical_formula_sum '[Zr1 Fe2 Cu1 C1]' _cell_volume [59.1584] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]