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agm002054673
BrClTe
data_[Te2Br2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [5.3089] _cell_length_b [3.7851] _cell_length_c [10.5891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TeBrCl] _chemical_formula_sum '[Te2 Br2 Cl2]' _cell_volume [212.7884] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.0000 0.0000 0.4015 1 Br Br1 2 0.0000 0.0000 0.1560 1 Cl Cl2 2 0.5000 0.0000 0.4125 1 ]
agm004012033
FeSiW2
data_[Fe2Si2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [3.2465] _cell_length_b [4.3540] _cell_length_c [7.9838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [FeSiW2] _chemical_formula_sum '[Fe2 Si2 W4]' _cell_volume [112.8547] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.5200 1 Si Si1 2 0.0000 0.5000 0.7302 1 W W2 2 0.0000 0.0000 0.9839 1 W W3 2 0.0000 0.5000 0.2659 1 ]
agm001722662
HIN2Pb
data_[H1Pb1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2376] _cell_length_b [5.2376] _cell_length_c [3.8982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HPbIN2] _chemical_formula_sum '[H1 Pb1 I1 N2]' _cell_volume [106.9369] _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 [ H H0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm006050438
Ho4PmPr15
data_[Pm1Pr15Ho4] 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 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2027] _cell_length_b [5.2027] _cell_length_c [25.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmPr15Ho4] _chemical_formula_sum '[Pm1 Pr15 Ho4]' _cell_volume [700.7463] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.5000 0.1013 1 Pr Pr1 4 0.0000 0.5000 0.3006 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Pr Pr3 2 0.5000 0.5000 0.2013 1 Pr Pr4 2 0.5000 0.5000 0.4002 1 Pm Pm5 1 0.0000 0.0000 0.0000 1 Pr Pr6 1 0.5000 0.5000 0.0000 1 Ho Ho7 2 0.0000 0.0000 0.2010 1 Ho Ho8 2 0.0000 0.0000 0.4003 1 ]
agm005797392
BiLi3Tl2
data_[Li6Tl4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9950] _cell_length_b [4.9950] _cell_length_c [12.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Li3Tl2Bi] _chemical_formula_sum '[Li6 Tl4 Bi2]' _cell_volume [268.7665] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.2508 1 Li Li1 2 0.3333 0.6667 0.4105 1 Li Li2 2 0.3333 0.6667 0.9081 1 Tl Tl3 2 0.3333 0.6667 0.1501 1 Tl Tl4 1 0.0000 0.0000 0.0000 1 Tl Tl5 1 0.0000 0.0000 0.5000 1 Bi Bi6 2 0.3333 0.6667 0.6665 1 ]
agm004077947
BeIrPt2
data_[Be1Ir1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7475] _cell_length_b [3.7510] _cell_length_c [5.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BeIrPt2] _chemical_formula_sum '[Be1 Ir1 Pt2]' _cell_volume [55.9731] _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 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Pt Pt2 2 0.0000 0.0000 0.2411 1 ]
agm003663378
PrSc4Tm6
data_[Pr1Tm6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [8.6580] _cell_length_b [8.6580] _cell_length_c [5.1949] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Pr(Tm3Sc2)2] _chemical_formula_sum '[Pr1 Tm6 Sc4]' _cell_volume [337.2438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.0000 1 Tm Tm1 3 0.2037 0.7963 0.5000 1 Tm Tm2 3 0.5344 0.0689 0.0000 1 Sc Sc3 3 0.4249 0.2124 0.5000 1 Sc Sc4 1 0.3333 0.6667 0.0000 1 ]
agm004368930
KNi
data_[K2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.3395] _cell_length_b [3.3395] _cell_length_c [9.7288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KNi] _chemical_formula_sum '[K2 Ni2]' _cell_volume [108.4996] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.7814 1 Ni Ni1 2 0.0000 0.5000 0.4750 1 ]
agm002273410
FeRbSr2
data_[Rb4Sr8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.6423] _cell_length_b [8.6423] _cell_length_c [8.6423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbSr2Fe] _chemical_formula_sum '[Rb4 Sr8 Fe4]' _cell_volume [645.4830] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1 Sr Sr1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 ]
agm004784190
LaN4Nd2Tc
data_[La4Nd8Tc4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5605] _cell_length_b [12.1463] _cell_length_c [12.0918] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LaNd2TcN4] _chemical_formula_sum '[La4 Nd8 Tc4 N16]' _cell_volume [522.9388] _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 0.1195 0.7500 1 Nd Nd1 8 0.0000 0.3682 0.5405 1 Tc Tc2 4 0.0000 0.1493 0.2500 1 N N3 8 0.0000 0.2681 0.1344 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4250 0.7500 1 ]
agm001760941
BiGaOP2
data_[Ga1Bi1P2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3338] _cell_length_b [5.3338] _cell_length_c [4.1834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaBiP2O] _chemical_formula_sum '[Ga1 Bi1 P2 O1]' _cell_volume [119.0144] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm002490352
HSe3Zn
data_[Zn1H1Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9662] _cell_length_b [4.9662] _cell_length_c [4.9662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZnHSe3] _chemical_formula_sum '[Zn1 H1 Se3]' _cell_volume [122.4800] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 H H1 1 0.5000 0.5000 0.5000 1 Se Se2 3 0.0000 0.0000 0.5000 1 ]
agm001939313
CdEr2Gd
data_[Gd3Er6Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5440] _cell_length_b [3.5440] _cell_length_c [32.2747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GdEr2Cd] _chemical_formula_sum '[Gd3 Er6 Cd3]' _cell_volume [351.0635] _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 [ Gd Gd0 3 -0.0000 -0.0000 0.5000 1 Er Er1 6 0.0000 0.0000 0.2560 1 Cd Cd2 3 0.0000 0.0000 0.0000 1 ]
agm003724117
DyPm3Ru
data_[Pm12Dy4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.7699] _cell_length_b [9.4439] _cell_length_c [7.5156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Pm3DyRu] _chemical_formula_sum '[Pm12 Dy4 Ru4]' _cell_volume [622.4572] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.2500 0.0399 0.2500 1 Pm Pm1 4 0.0000 0.2500 0.5200 1 Dy Dy2 4 0.0000 0.2500 0.9735 1 Ru Ru3 4 0.2500 0.2500 0.7500 1 ]
agm004971619
Cu2O6RhSb
data_[Cu6Sb3Rh3O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.2323] _cell_length_b [5.2323] _cell_length_c [13.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Cu2SbRhO6] _chemical_formula_sum '[Cu6 Sb3 Rh3 O18]' _cell_volume [331.2459] _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 [ Cu Cu0 3 0.0000 0.0000 0.2773 1 Cu Cu1 3 0.0000 0.0000 0.7805 1 Sb Sb2 3 0.0000 0.0000 0.9845 1 Rh Rh3 3 0.0000 0.0000 0.4812 1 O O4 9 0.0316 0.6746 0.0519 1 O O5 9 0.0366 0.3600 0.5527 1 ]
agm005437945
CdLaW4
data_[La4Cd4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8437] _cell_length_b [7.8437] _cell_length_c [7.8437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaCdW4] _chemical_formula_sum '[La4 Cd4 W16]' _cell_volume [482.5685] _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 Cd Cd1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1253 0.1253 0.6253 1 ]
agm001075324
AuCu4Hf2
data_[Hf4Cu8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6711] _cell_length_b [4.6711] _cell_length_c [13.1059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2Cu4Au] _chemical_formula_sum '[Hf4 Cu8 Au2]' _cell_volume [285.9634] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.3863 1 Cu Cu1 4 0.0000 0.0000 0.1920 1 Cu Cu2 4 0.0000 0.5000 0.0000 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
agm004583750
Pr2Rb2S6Sn
data_[Rb4Pr4Sn2S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1428] _cell_length_b [12.2171] _cell_length_c [8.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9419] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb2Pr2SnS6] _chemical_formula_sum '[Rb4 Pr4 Sn2 S12]' _cell_volume [690.3986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1704 0.0000 1 Pr Pr1 4 0.0000 0.3327 0.5000 1 Sn Sn2 2 0.0000 0.0000 0.5000 1 S S3 8 0.2191 0.1551 0.6895 1 S S4 4 0.2368 0.0000 0.3140 1 ]
oqmd-9031407
C3Rh2
data_[Rh16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [7.7857] _cell_length_b [7.7857] _cell_length_c [7.7857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Rh2C3] _chemical_formula_sum '[Rh16 C24]' _cell_volume [471.9413] _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 [ Rh Rh0 16 0.1074 0.1074 0.1074 1 C C1 24 0.0000 0.2500 0.2883 1 ]
agm005927528
Dy12Er3Zr
data_[Dy12Er3Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9695] _cell_length_b [4.9695] _cell_length_c [19.8014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Dy12Er3Zr] _chemical_formula_sum '[Dy12 Er3 Zr1]' _cell_volume [489.0197] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.5000 0.1186 1 Dy Dy1 4 0.0000 0.5000 0.3733 1 Dy Dy2 2 0.5000 0.5000 0.2475 1 Dy Dy3 1 0.5000 0.5000 0.0000 1 Dy Dy4 1 0.5000 0.5000 0.5000 1 Er Er5 2 0.0000 0.0000 0.2481 1 Er Er6 1 0.0000 0.0000 0.5000 1 Zr Zr7 1 0.0000 0.0000 0.0000 1 ]
oqmd-3329525
Au2HgTl
data_[Tl4Hg4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0048] _cell_length_b [7.0048] _cell_length_c [7.0048] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlHgAu2] _chemical_formula_sum '[Tl4 Hg4 Au8]' _cell_volume [343.6999] _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 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
agm004977622
La2Nd6TmY
data_[La8Nd24Y4Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2009] _cell_length_b [15.3722] _cell_length_c [10.0623] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2Nd6YTm] _chemical_formula_sum '[La8 Nd24 Y4 Tm4]' _cell_volume [1402.4496] _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 0.2459 0.0504 0.5412 1 Nd Nd1 8 0.0650 0.1899 0.9449 1 Nd Nd2 8 0.1051 0.3980 0.1209 1 Nd Nd3 8 0.2008 0.2189 0.3101 1 Y Y4 4 0.0000 0.0140 0.2500 1 Tm Tm5 4 0.0000 0.4056 0.7500 1 ]
agm001132509
MgTb2Te
data_[Tb2Mg1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mg 1.3100 1.5000 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9334] _cell_length_b [3.9334] _cell_length_c [6.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2MgTe] _chemical_formula_sum '[Tb2 Mg1 Te1]' _cell_volume [107.6242] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.2486 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 ]
agm001280894
ErTl3
data_[Er2Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6376] _cell_length_b [4.6376] _cell_length_c [10.1415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ErTl3] _chemical_formula_sum '[Er2 Tl6]' _cell_volume [218.1132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.5000 0.2500 1 Tl Tl2 2 0.0000 0.0000 0.5000 1 ]
agm002856633
BiIMo2
data_[Bi4Mo8I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4003] _cell_length_b [6.4003] _cell_length_c [11.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BiMo2I] _chemical_formula_sum '[Bi4 Mo8 I4]' _cell_volume [479.6435] _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 [ Bi Bi0 4 0.0000 0.0000 0.0000 1 Mo Mo1 8 0.2348 0.2500 0.6250 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm001223154
LaSc2Sn
data_[La1Sc2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7616] _cell_length_b [4.7616] _cell_length_c [4.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSc2Sn] _chemical_formula_sum '[La1 Sc2 Sn1]' _cell_volume [104.0789] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 ]
agm005632173
LaScTl
data_[La2Sc2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7295] _cell_length_b [4.7295] _cell_length_c [8.0328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaScTl] _chemical_formula_sum '[La2 Sc2 Tl2]' _cell_volume [179.6779] _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 0.0000 0.5000 0.8476 1 Sc Sc1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.2619 1 ]
agm005470124
Cl2Re
data_[Re2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [5.8659] _cell_length_b [5.9327] _cell_length_c [3.1242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [ReCl2] _chemical_formula_sum '[Re2 Cl4]' _cell_volume [108.7242] _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 [ Re Re0 2 0.0000 0.0000 0.0000 1 Cl Cl1 4 0.2219 0.6583 0.0000 1 ]
agm001171703
CaDyGd4
data_[Ca4Gd16Dy4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.4352] _cell_length_b [9.4352] _cell_length_c [9.4352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaGd4Dy] _chemical_formula_sum '[Ca4 Gd16 Dy4]' _cell_volume [839.9447] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Gd Gd1 16 0.1269 0.1269 0.6269 1 Dy Dy2 4 0.0000 0.0000 0.0000 1 ]
agm001762975
OOsP2Ta
data_[Ta1P2Os1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8012] _cell_length_b [4.8012] _cell_length_c [3.5791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TaP2OsO] _chemical_formula_sum '[Ta1 P2 Os1 O1]' _cell_volume [82.5050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.5000 1 P P1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm004480137
BBaBr6Rb2
data_[Rb8Ba4B4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2874] _cell_length_b [11.2874] _cell_length_c [11.2874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2BaBBr6] _chemical_formula_sum '[Rb8 Ba4 B4 Br24]' _cell_volume [1438.0764] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 Ba Ba1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2784 1 ]
oqmd-2571776
CrMoPbY
data_[Y4Cr4Mo4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9094] _cell_length_b [6.9094] _cell_length_c [6.9094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YCrMoPb] _chemical_formula_sum '[Y4 Cr4 Mo4 Pb4]' _cell_volume [329.8526] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.0000 1 ]
agm003339750
Bi4Ca3Zn2
data_[Ca6Zn4Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8153] _cell_length_b [4.4501] _cell_length_c [9.8631] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7866] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3(ZnBi2)2] _chemical_formula_sum '[Ca6 Zn4 Bi8]' _cell_volume [536.4602] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1383 0.5000 0.6897 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.1970 0.5000 0.3671 1 Bi Bi3 4 0.0743 0.0000 0.3863 1 Bi Bi4 4 0.1949 0.5000 0.0812 1 ]
oqmd-4105495
Ag2In2Pr
data_[Pr2In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4381] _cell_length_b [4.4381] _cell_length_c [12.3241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pr(InAg)2] _chemical_formula_sum '[Pr2 In4 Ag4]' _cell_volume [242.7445] _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 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.5000 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.3922 1 ]
oqmd-2195709
CrFe2Sb
data_[Cr4Fe8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0179] _cell_length_b [6.0179] _cell_length_c [6.0179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrFe2Sb] _chemical_formula_sum '[Cr4 Fe8 Sb4]' _cell_volume [217.9424] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Fe Fe2 4 0.2500 0.2500 0.7500 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
agm003727688
ErGaTb3
data_[Tb12Er4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.8210] _cell_length_b [8.9199] _cell_length_c [7.6920] _cell_angle_alpha [90.0000] _cell_angle_beta [130.0864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3ErGa] _chemical_formula_sum '[Tb12 Er4 Ga4]' _cell_volume [620.5230] _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 8 0.2192 0.1915 0.2533 1 Tb Tb1 4 0.0553 0.5000 0.8312 1 Er Er2 4 0.0660 0.0000 0.7675 1 Ga Ga3 4 0.2441 0.0000 0.6143 1 ]
oqmd-3046914
SiTcTi
data_[Ti4Si4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8027] _cell_length_b [5.8027] _cell_length_c [5.8027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiSiTc] _chemical_formula_sum '[Ti4 Si4 Tc4]' _cell_volume [195.3828] _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 4 0.2500 0.2500 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 Tc Tc2 4 0.2500 0.2500 0.7500 1 ]
agm001849466
HgPdPu
data_[Pu2Hg2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4558] _cell_length_b [3.4558] _cell_length_c [11.0551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [PuHgPd] _chemical_formula_sum '[Pu2 Hg2 Pd2]' _cell_volume [132.0239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.9377 1 Hg Hg1 2 0.0000 0.0000 0.6336 1 Pd Pd2 2 0.0000 0.0000 0.2786 1 ]
agm003815917
As2LaTc
data_[La1Tc1As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.0601] _cell_length_b [4.2614] _cell_length_c [5.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [94.7694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LaTcAs2] _chemical_formula_sum '[La1 Tc1 As2]' _cell_volume [89.6609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.5000 0.0000 1 As As2 2 0.0536 0.0000 0.7436 1 ]
agm001248560
AlIr2Pd
data_[Al1Ir2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9096] _cell_length_b [3.9096] _cell_length_c [3.7886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlIr2Pd] _chemical_formula_sum '[Al1 Ir2 Pd1]' _cell_volume [57.9080] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
agm001919621
LiMnPrSm
data_[Li4Pr4Sm4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3578] _cell_length_b [7.3578] _cell_length_c [7.3578] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPrSmMn] _chemical_formula_sum '[Li4 Pr4 Sm4 Mn4]' _cell_volume [398.3238] _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 0.2500 0.2500 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.5000 1 Sm Sm2 4 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.2500 0.2500 0.2500 1 ]
oqmd-2966979
BeBiInOs
data_[Be4In4Bi4Os4] 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 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6690] _cell_length_b [6.6690] _cell_length_c [6.6690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeInBiOs] _chemical_formula_sum '[Be4 In4 Bi4 Os4]' _cell_volume [296.6072] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.2500 0.2500 0.2500 1 In In1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.0000 0.0000 0.5000 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm001248963
Hg2NbZr
data_[Zr1Nb1Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3668] _cell_length_b [4.3668] _cell_length_c [4.2727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrNbHg2] _chemical_formula_sum '[Zr1 Nb1 Hg2]' _cell_volume [81.4762] _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 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.5000 0.5000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.0000 1 ]
agm004831084
ErPr2S4Th
data_[Pr2Er1Th1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9921] _cell_length_b [3.9977] _cell_length_c [7.0185] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0527] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Pr2ErThS4] _chemical_formula_sum '[Pr2 Er1 Th1 S4]' _cell_volume [185.4375] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.0000 0.5000 1 Pr Pr1 1 0.5000 0.5000 0.0000 1 Er Er2 1 0.0000 0.0000 0.0000 1 Th Th3 1 0.0000 0.5000 0.5000 1 S S4 2 0.2328 0.5000 0.2362 1 S S5 2 0.2395 0.0000 0.7554 1 ]
agm003523138
As2Br8Rb
data_[Rb1As2Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [8.0042] _cell_length_b [8.0042] _cell_length_c [10.6039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Rb(AsBr4)2] _chemical_formula_sum '[Rb1 As2 Br8]' _cell_volume [588.3447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 As As1 2 0.3333 0.6667 0.8089 1 Br Br2 6 0.1555 0.8445 0.7614 1 Br Br3 2 0.3333 0.6667 0.0313 1 ]
agm005024292
HoNd3PrY
data_[Pr4Nd12Y4Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [20.7586] _cell_length_b [5.8619] _cell_length_c [6.8197] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3038] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PrNd3YHo] _chemical_formula_sum '[Pr4 Nd12 Y4 Ho4]' _cell_volume [829.6407] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1480 0.5000 0.0256 1 Nd Nd1 4 0.0178 0.5000 0.7508 1 Nd Nd2 4 0.1593 0.0000 0.7557 1 Nd Nd3 4 0.2200 0.0000 0.2734 1 Y Y4 4 0.0584 0.0000 0.2632 1 Ho Ho5 4 0.1415 0.5000 0.4789 1 ]
agm004068928
BeReTe2
data_[Be2Re2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.1324] _cell_length_b [7.2232] _cell_length_c [3.3542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BeReTe2] _chemical_formula_sum '[Be2 Re2 Te4]' _cell_volume [148.5763] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.5000 0.5000 1 Re Re1 2 0.0000 0.0000 0.5000 1 Te Te2 4 0.2500 0.2500 0.0000 1 ]
agm003978437
Ca2KSc
data_[K2Ca4Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.1168] _cell_length_b [5.9733] _cell_length_c [12.9111] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [KCa2Sc] _chemical_formula_sum '[K2 Ca4 Sc2]' _cell_volume [317.4930] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.5153 1 Ca Ca1 2 0.0000 0.0000 0.9820 1 Ca Ca2 2 0.0000 0.5000 0.2296 1 Sc Sc3 2 0.0000 0.5000 0.7731 1 ]
agm003490153
Au6Hf2Zn
data_[Hf4Zn2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.4965] _cell_length_b [13.9947] _cell_length_c [3.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hf2ZnAu6] _chemical_formula_sum '[Hf4 Zn2 Au12]' _cell_volume [344.8429] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.3006 0.5000 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 Au Au2 8 0.1921 0.8439 0.0000 1 Au Au3 4 0.1862 0.5000 0.5000 1 ]
agm005010924
HgHo2OY
data_[Y1Ho2Hg1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7367] _cell_length_b [4.7367] _cell_length_c [4.7769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YHo2HgO] _chemical_formula_sum '[Y1 Ho2 Hg1 O1]' _cell_volume [107.1778] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.0000 1 Hg Hg2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm003503119
CaGa6Li2
data_[Li4Ca2Ga12] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6811] _cell_length_b [7.4401] _cell_length_c [12.5904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2CaGa6] _chemical_formula_sum '[Li4 Ca2 Ga12]' _cell_volume [344.8262] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.1297 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.3187 0.3147 1 Ga Ga3 4 0.0000 0.1671 0.5000 1 ]
agm001242370
CeSi2Sn
data_[Ce1Si2Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4758] _cell_length_b [4.4758] _cell_length_c [4.1316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeSi2Sn] _chemical_formula_sum '[Ce1 Si2 Sn1]' _cell_volume [82.7682] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
agm004509873
Ac2AgGe4Mg3
data_[Ac2Mg3Ag1Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6280] _cell_length_b [4.6280] _cell_length_c [10.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ac2Mg3AgGe4] _chemical_formula_sum '[Ac2 Mg3 Ag1 Ge4]' _cell_volume [234.8304] _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 0.7563 1 Mg Mg1 2 0.0000 0.5000 0.1216 1 Mg Mg2 1 0.0000 0.0000 0.5000 1 Ag Ag3 1 0.5000 0.5000 0.5000 1 Ge Ge4 2 0.0000 0.5000 0.3588 1 Ge Ge5 1 0.0000 0.0000 0.0000 1 Ge Ge6 1 0.5000 0.5000 0.0000 1 ]
mp-2712669
CaNa2O24P4S2Sn3
data_[Na6Ca3Sn9P12S6O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.8595] _cell_length_b [8.8624] _cell_length_c [23.2310] _cell_angle_alpha [90.1758] _cell_angle_beta [90.1249] _cell_angle_gamma [119.9571] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na2CaSn3P4(SO12)2] _chemical_formula_sum '[Na6 Ca3 Sn9 P12 S6 O72]' _cell_volume [1580.2997] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.3218 0.6717 0.3360 1 Na Na1 1 0.3319 0.6582 0.8315 1 Na Na2 1 0.6653 0.3260 0.1693 1 Na Na3 1 0.6660 0.3333 0.6594 1 Na Na4 1 0.9883 0.9986 0.9988 1 Na Na5 1 0.9891 0.9899 0.4951 1 Ca Ca6 1 0.0002 0.9996 0.3528 1 Ca Ca7 1 0.3358 0.6694 0.6793 1 Ca Ca8 1 0.9946 0.9995 0.8574 1 Sn Sn9 1 0.0068 0.0073 0.1495 1 Sn Sn10 1 0.3296 0.6711 0.4848 1 Sn Sn11 1 0.3300 0.6677 0.1822 1 Sn Sn12 1 0.3315 0.6602 0.9838 1 Sn Sn13 1 0.6716 0.3374 0.0231 1 Sn Sn14 1 0.6721 0.3334 0.5185 1 Sn Sn15 1 0.6728 0.3204 0.3162 1 Sn Sn16 1 0.6734 0.3429 0.8172 1 Sn Sn17 1 0.9987 0.0007 0.6432 1 P P18 1 0.0023 0.3009 0.2479 1 P P19 1 0.0351 0.3682 0.5825 1 P P20 1 0.0427 0.6724 0.0830 1 P P21 1 0.3022 0.0020 0.2487 1 P P22 1 0.3330 0.3727 0.0837 1 P P23 1 0.3358 0.9714 0.5829 1 P P24 1 0.6269 0.9572 0.0830 1 P P25 1 0.6307 0.6637 0.5817 1 P P26 1 0.6554 0.6158 0.9207 1 P P27 1 0.6556 0.0326 0.4197 1 P P28 1 0.9602 0.3444 0.9206 1 P P29 1 0.9604 0.6179 0.4184 1 S S30 1 0.3019 0.2912 0.7515 1 S S31 1 0.3849 0.3446 0.4179 1 S S32 1 0.3855 0.0407 0.9195 1 S S33 1 0.6995 0.6980 0.2473 1 S S34 1 0.7069 0.0109 0.7511 1 S S35 1 0.9923 0.7011 0.7506 1 O O36 1 0.0053 0.7984 0.8025 1 O O37 1 0.0170 0.1825 0.5865 1 O O38 1 0.0217 0.8348 0.0904 1 O O39 1 0.0307 0.2264 0.3017 1 O O40 1 0.1033 0.4671 0.6377 1 O O41 1 0.1226 0.6377 0.1363 1 O O42 1 0.1383 0.5191 0.9245 1 O O43 1 0.1388 0.6209 0.4233 1 O O44 1 0.1408 0.6742 0.7467 1 O O45 1 0.1509 0.4516 0.5285 1 O O46 1 0.1546 0.7041 0.0283 1 O O47 1 0.1661 0.4842 0.2385 1 O O48 1 0.1669 0.9866 0.5878 1 O O49 1 0.1688 0.1906 0.0897 1 O O50 1 0.1949 0.9669 0.3017 1 O O51 1 0.2030 0.2063 0.8029 1 O O52 1 0.2124 0.1914 0.4150 1 O O53 1 0.2128 0.0206 0.9161 1 O O54 1 0.2195 0.0310 0.1927 1 O O55 1 0.2199 0.1861 0.6976 1 O O56 1 0.2993 0.4497 0.0287 1 O O57 1 0.2999 0.8541 0.5288 1 O O58 1 0.3290 0.4668 0.7475 1 O O59 1 0.3327 0.8443 0.2390 1 O O60 1 0.3676 0.4894 0.1368 1 O O61 1 0.3709 0.9046 0.6375 1 O O62 1 0.3739 0.5068 0.4224 1 O O63 1 0.3746 0.8673 0.9235 1 O O64 1 0.4700 0.1466 0.9715 1 O O65 1 0.4700 0.3250 0.4700 1 O O66 1 0.4796 0.3006 0.7544 1 O O67 1 0.4859 0.8507 0.4240 1 O O68 1 0.4863 0.1725 0.2539 1 O O69 1 0.4868 0.6310 0.9239 1 O O70 1 0.4884 0.1186 0.8656 1 O O71 1 0.4888 0.3677 0.3642 1 O O72 1 0.4913 0.1576 0.5733 1 O O73 1 0.4960 0.3511 0.0778 1 O O74 1 0.5131 0.8759 0.1364 1 O O75 1 0.5229 0.6778 0.2387 1 O O76 1 0.5321 0.8616 0.7470 1 O O77 1 0.5339 0.6330 0.6372 1 O O78 1 0.5448 0.6954 0.5279 1 O O79 1 0.5462 0.8465 0.0277 1 O O80 1 0.6224 0.1088 0.3628 1 O O81 1 0.6236 0.5066 0.8636 1 O O82 1 0.6445 0.1405 0.0771 1 O O83 1 0.6583 0.5059 0.5726 1 O O84 1 0.6707 0.5209 0.9737 1 O O85 1 0.6714 0.1444 0.4724 1 O O86 1 0.6788 0.5207 0.2524 1 O O87 1 0.6951 0.1773 0.7545 1 O O88 1 0.7712 0.8010 0.2990 1 O O89 1 0.7916 0.9961 0.8025 1 O O90 1 0.8093 0.7781 0.1945 1 O O91 1 0.8096 0.9756 0.0901 1 O O92 1 0.8122 0.0347 0.6973 1 O O93 1 0.8166 0.8321 0.5863 1 O O94 1 0.8174 0.0179 0.4170 1 O O95 1 0.8175 0.7926 0.9188 1 O O96 1 0.8247 0.5232 0.7525 1 O O97 1 0.8378 0.3247 0.2517 1 O O98 1 0.8447 0.3183 0.9733 1 O O99 1 0.8473 0.5286 0.4713 1 O O100 1 0.8488 0.3398 0.5747 1 O O101 1 0.8593 0.5077 0.0781 1 O O102 1 0.8768 0.5103 0.3613 1 O O103 1 0.8794 0.3692 0.8634 1 O O104 1 0.9662 0.1848 0.1925 1 O O105 1 0.9695 0.7837 0.6971 1 O O106 1 0.9851 0.7985 0.4160 1 O O107 1 0.9871 0.1896 0.9187 1 ]
agm002136537
AsU
data_[U4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9983] _cell_length_b [3.9983] _cell_length_c [14.1986] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [UAs] _chemical_formula_sum '[U4 As4]' _cell_volume [196.5729] _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 0.3333 0.6667 0.1220 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.3333 0.6667 0.7500 1 ]
agm002585523
HfMo3S
data_[Hf1Mo3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8197] _cell_length_b [4.8197] _cell_length_c [4.8197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfMo3S] _chemical_formula_sum '[Hf1 Mo3 S1]' _cell_volume [111.9567] _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 Mo Mo1 3 0.0000 0.0000 0.5000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
agm002844784
AgLiOs2
data_[Li4Ag4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.6328] _cell_length_b [3.6328] _cell_length_c [19.5941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiAgOs2] _chemical_formula_sum '[Li4 Ag4 Os8]' _cell_volume [258.5869] _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 Ag Ag1 4 0.0000 0.0000 0.0000 1 Os Os2 8 0.2131 0.2500 0.6250 1 ]
agm005484741
AlRe4Ru
data_[Al4Re16Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2649] _cell_length_b [7.2649] _cell_length_c [7.2649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlRe4Ru] _chemical_formula_sum '[Al4 Re16 Ru4]' _cell_volume [383.4349] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 Re Re1 16 0.1257 0.1257 0.6257 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
agm003740707
Hg4LiTb
data_[Li1Tb1Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6889] _cell_length_b [4.6889] _cell_length_c [7.1236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTbHg4] _chemical_formula_sum '[Li1 Tb1 Hg4]' _cell_volume [156.6206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Hg Hg2 4 0.0000 0.5000 0.2829 1 ]
oqmd-5925415
GdK3P2
data_[K12Gd4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Gd 1.2000 1.8000 1.0750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.8312] _cell_length_b [15.0472] _cell_length_c [7.1951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [K3GdP2] _chemical_formula_sum '[K12 Gd4 P8]' _cell_volume [847.8435] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2008 0.1956 0.0000 1 K K1 4 0.0000 0.5000 0.2500 1 Gd Gd2 4 0.0000 0.0000 0.2500 1 P P3 8 0.1933 0.0983 0.5000 1 ]
agm002427182
BrSb3Y
data_[Y1Sb3Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7827] _cell_length_b [5.7827] _cell_length_c [5.7827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YSb3Br] _chemical_formula_sum '[Y1 Sb3 Br1]' _cell_volume [193.3717] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.0000 0.0000 0.0000 1 Sb Sb1 3 0.0000 0.0000 0.5000 1 Br Br2 1 0.5000 0.5000 0.5000 1 ]
agm002840356
BaI2Tl
data_[Ba4Tl4I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1962] _cell_length_b [6.1962] _cell_length_c [21.5445] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BaTlI2] _chemical_formula_sum '[Ba4 Tl4 I8]' _cell_volume [827.1555] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.0000 0.0000 0.0000 1 I I2 8 0.2395 0.2500 0.6250 1 ]
agm004972900
NaO6PtSe2
data_[Na3Pt3Se6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pt 2.2800 1.3500 0.8050 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2656] _cell_length_b [5.2656] _cell_length_c [17.5223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NaPt(SeO3)2] _chemical_formula_sum '[Na3 Pt3 Se6 O18]' _cell_volume [420.7415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 3 0.0000 0.0000 0.0000 1 Pt Pt1 3 -0.0000 0.0000 0.5000 1 Se Se2 6 0.0000 0.0000 0.2738 1 O O3 18 0.0096 0.6413 0.9057 1 ]
agm2000142801
Br6NdU
data_[Nd1U1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.5734] _cell_length_b [7.5734] _cell_length_c [18.3384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [NdUBr6] _chemical_formula_sum '[Nd1 U1 Br6]' _cell_volume [910.9011] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.3333 0.6667 0.5000 1 U U1 1 0.6667 0.3333 0.5000 1 Br Br2 6 0.3718 0.0001 0.5910 1 ]
agm001038228
CNiTc
data_[Tc6Ni6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9320] _cell_length_b [2.9320] _cell_length_c [25.7539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TcNiC] _chemical_formula_sum '[Tc6 Ni6 C6]' _cell_volume [191.7318] _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 [ Tc Tc0 6 0.0000 0.0000 0.3758 1 Ni Ni1 6 0.0000 0.0000 0.1276 1 C C2 6 0.0000 0.0000 0.2432 1 ]
agm005193730
AgHoLaY
data_[La1Y1Ho1Ag1] 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 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.6521] _cell_length_b [3.6521] _cell_length_c [8.7699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaYHoAg] _chemical_formula_sum '[La1 Y1 Ho1 Ag1]' _cell_volume [116.9697] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0745 1 Y Y1 1 0.5000 0.5000 0.7750 1 Ho Ho2 1 0.5000 0.5000 0.3681 1 Ag Ag3 1 0.0000 0.0000 0.5672 1 ]
agm005150989
O5Pb2RhV
data_[V4Rh4Pb8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.2806] _cell_length_b [15.4449] _cell_length_c [10.2657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [VRhPb2O5] _chemical_formula_sum '[V4 Rh4 Pb8 O20]' _cell_volume [520.1542] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0769 0.9784 1 Rh Rh1 4 0.0000 0.3006 0.4944 1 Pb Pb2 4 0.0000 0.3793 0.1525 1 Pb Pb3 4 0.0000 0.3884 0.8093 1 O O4 4 0.0000 0.0085 0.8376 1 O O5 4 0.0000 0.1521 0.4955 1 O O6 4 0.0000 0.1767 0.1185 1 O O7 4 0.0000 0.1816 0.8752 1 O O8 4 0.0000 0.4763 0.5626 1 ]
agm001977344
Gd2SmTm
data_[Sm3Gd6Tm3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5692] _cell_length_b [3.5692] _cell_length_c [34.9344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmGd2Tm] _chemical_formula_sum '[Sm3 Gd6 Tm3]' _cell_volume [385.4113] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Gd Gd1 6 0.0000 0.0000 0.2487 1 Tm Tm2 3 -0.0000 -0.0000 0.5000 1 ]
agm004030155
AgMgW2
data_[Mg2Ag2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.3506] _cell_length_b [2.6995] _cell_length_c [5.4037] _cell_angle_alpha [90.0000] _cell_angle_beta [94.1745] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgAgW2] _chemical_formula_sum '[Mg2 Ag2 W4]' _cell_volume [136.0378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.2530 0.5000 0.2633 1 Ag Ag1 2 0.0022 0.5000 0.4797 1 W W2 2 0.2453 0.0000 0.7765 1 W W3 2 0.4996 0.5000 0.9805 1 ]
agm003981191
Be2KSc
data_[K4Sc4Be8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5964] _cell_length_b [6.5964] _cell_length_c [6.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KScBe2] _chemical_formula_sum '[K4 Sc4 Be8]' _cell_volume [287.0268] _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 Sc Sc1 4 0.2500 0.2500 0.7500 1 Be Be2 4 0.0000 0.0000 0.0000 1 Be Be3 4 0.2500 0.2500 0.2500 1 ]
agm001723217
IMnN2Rb
data_[Rb1Mn1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mn 1.5500 1.4000 0.6483 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1153] _cell_length_b [4.1153] _cell_length_c [5.5545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbMnIN2] _chemical_formula_sum '[Rb1 Mn1 I1 N2]' _cell_volume [94.0704] _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 Mn Mn1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm003955965
KMgRe2
data_[K2Mg2Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8228] _cell_length_b [3.8228] _cell_length_c [10.2249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [KMgRe2] _chemical_formula_sum '[K2 Mg2 Re4]' _cell_volume [149.4201] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.5000 0.2500 1 ]
agm001982057
LiPm2Zr
data_[Li3Pm6Zr3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4310] _cell_length_b [3.4310] _cell_length_c [33.4612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiPm2Zr] _chemical_formula_sum '[Li3 Pm6 Zr3]' _cell_volume [341.1263] _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 0.0000 1 Pm Pm1 6 0.0000 0.0000 0.2467 1 Zr Zr2 3 -0.0000 -0.0000 0.5000 1 ]
agm001253667
In12Sn5Tl3
data_[Tl24In96Sn40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.5006] _cell_length_b [17.5006] _cell_length_c [17.5006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Tl3In12Sn5] _chemical_formula_sum '[Tl24 In96 Sn40]' _cell_volume [5359.9265] _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 24 0.0000 0.2500 0.1250 1 In In1 96 0.0193 0.0795 0.6508 1 Sn Sn2 24 0.0000 0.2500 0.3750 1 Sn Sn3 16 0.0000 0.0000 0.0000 1 ]
agm004243311
BaLaPb2
data_[Ba4La4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2371] _cell_length_b [8.2371] _cell_length_c [8.2371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaLaPb2] _chemical_formula_sum '[Ba4 La4 Pb8]' _cell_volume [558.8952] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 La La1 4 0.2500 0.2500 0.7500 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm003336775
La4Pm3Y2
data_[La4Pm3Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.6583] _cell_length_b [3.6583] _cell_length_c [27.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [La4Pm3Y2] _chemical_formula_sum '[La4 Pm3 Y2]' _cell_volume [318.4170] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.2113 1 La La1 1 0.0000 0.0000 0.4315 1 La La2 1 0.3333 0.6667 0.5459 1 La La3 1 0.3333 0.6667 0.7678 1 Pm Pm4 1 0.0000 0.0000 0.6560 1 Pm Pm5 1 0.3333 0.6667 0.3196 1 Pm Pm6 1 0.3333 0.6667 0.9828 1 Y Y7 1 0.0000 0.0000 0.0862 1 Y Y8 1 0.0000 0.0000 0.8761 1 ]
agm001732747
AlN2SeTl
data_[Al1Tl1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8493] _cell_length_b [3.8493] _cell_length_c [5.7086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlTlSeN2] _chemical_formula_sum '[Al1 Tl1 Se1 N2]' _cell_volume [84.5830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm1000016159
CaSe
data_[Ca3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [17.6341] _cell_length_b [4.4832] _cell_length_c [17.6341] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [CaSe] _chemical_formula_sum '[Ca3 Se3]' _cell_volume [1207.3272] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.3768 0.0000 0.4543 1 Ca Ca1 1 0.5354 0.5000 0.4398 1 Ca Ca2 1 0.6030 0.0000 0.6442 1 Se Se3 1 0.3509 0.5000 0.3504 1 Se Se4 1 0.4951 0.5000 0.5998 1 Se Se5 1 0.6388 0.0000 0.5117 1 ]
agm003945616
CaMoSe2
data_[Ca3Mo3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0174] _cell_length_b [4.0174] _cell_length_c [18.5469] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaMoSe2] _chemical_formula_sum '[Ca3 Mo3 Se6]' _cell_volume [259.2316] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 -0.0000 -0.0000 0.5000 1 Mo Mo1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2620 1 ]
agm003625268
HSZr2
data_[Zr4H2S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.6092] _cell_length_b [9.3206] _cell_length_c [3.6763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Zr2HS] _chemical_formula_sum '[Zr4 H2 S2]' _cell_volume [123.6716] _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 [ Zr Zr0 2 0.0000 0.1900 0.0401 1 Zr Zr1 2 0.0000 0.5935 0.0390 1 H H2 2 0.0000 0.3910 0.8157 1 S S3 2 0.0000 0.8821 0.0386 1 ]
mp-1110569
F6InNa3
data_[Na12In4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.5695] _cell_length_b [8.5695] _cell_length_c [8.5695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na3InF6] _chemical_formula_sum '[Na12 In4 F24]' _cell_volume [629.3182] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 In In2 4 0.0000 0.0000 0.0000 1 F F3 24 0.0000 0.0000 0.2433 1 ]
agm006025088
HfSc6Zr8
data_[Hf1Zr8Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [8.5202] _cell_length_b [8.5202] _cell_length_c [5.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Hf(Zr4Sc3)2] _chemical_formula_sum '[Hf1 Zr8 Sc6]' _cell_volume [357.4869] _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 0.5000 1 Zr Zr1 6 0.0536 0.7727 0.1854 1 Zr Zr2 2 0.3333 0.6667 0.1586 1 Sc Sc3 6 0.0955 0.6435 0.6864 1 ]
agm001384150
IrPmPrTl
data_[Pm4Pr4Tl4Ir4] 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 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4454] _cell_length_b [7.4454] _cell_length_c [7.4454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmPrTlIr] _chemical_formula_sum '[Pm4 Pr4 Tl4 Ir4]' _cell_volume [412.7216] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.2500 0.2500 0.2500 1 Pm Pm1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm006050811
HoTb4Y6
data_[Tb16Y24Ho4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7102] _cell_length_b [9.6638] _cell_length_c [25.7306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb4Y6Ho] _chemical_formula_sum '[Tb16 Y24 Ho4]' _cell_volume [1419.8715] _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 8 0.0000 0.1588 0.0426 1 Tb Tb1 8 0.0000 0.4751 0.1212 1 Y Y2 8 0.0000 0.1477 0.1817 1 Y Y3 8 0.0000 0.1865 0.6047 1 Y Y4 4 0.0000 0.4841 0.2500 1 Y Y5 4 0.0000 0.5000 0.0000 1 Ho Ho6 4 0.0000 0.1819 0.7500 1 ]
agm003742408
RhTe4Ti
data_[Ti1Te4Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.1984] _cell_length_b [3.7792] _cell_length_c [7.2354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [TiTe4Rh] _chemical_formula_sum '[Ti1 Te4 Rh1]' _cell_volume [169.4778] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.0000 1 Te Te1 2 0.1519 0.5000 0.2320 1 Te Te2 2 0.3300 0.0000 0.7567 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm004927754
CrF6Rb2Tl
data_[Rb4Tl2Cr2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4609] _cell_length_b [6.5043] _cell_length_c [11.1357] _cell_angle_alpha [90.0000] _cell_angle_beta [124.9083] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2TlCrF6] _chemical_formula_sum '[Rb4 Tl2 Cr2 F12]' _cell_volume [383.7592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2411 0.5341 0.7488 1 Tl Tl1 2 0.5000 0.0000 0.0000 1 Cr Cr2 2 0.0000 0.0000 0.5000 1 F F3 4 0.1241 0.7442 0.9557 1 F F4 4 0.2065 0.1759 0.4641 1 F F5 4 0.2814 0.5242 0.2072 1 ]
oqmd-2843089
NaOsPt
data_[Na4Os4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0667] _cell_length_b [6.0667] _cell_length_c [6.0667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaOsPt] _chemical_formula_sum '[Na4 Os4 Pt4]' _cell_volume [223.2835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 Os Os1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.0000 0.0000 0.0000 1 ]
agm004004842
CdRuW2
data_[Cd2Ru2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5064] _cell_length_b [2.8689] _cell_length_c [4.9700] _cell_angle_alpha [90.0000] _cell_angle_beta [102.4425] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [CdRuW2] _chemical_formula_sum '[Cd2 Ru2 W4]' _cell_volume [132.3647] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.4953 0.0000 0.4940 1 Ru Ru1 2 0.2340 0.5000 0.2296 1 W W2 2 0.0088 0.0000 0.0041 1 W W3 2 0.2619 0.0000 0.7723 1 ]
agm002554119
Br3HfNi
data_[Hf1Ni1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8460] _cell_length_b [4.8460] _cell_length_c [4.8460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfNiBr3] _chemical_formula_sum '[Hf1 Ni1 Br3]' _cell_volume [113.8005] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Br Br2 3 0.0000 0.0000 0.5000 1 ]
agm002911001
Au2BCo2
data_[Co4B2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6701] _cell_length_b [3.6701] _cell_length_c [12.1812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co2BAu2] _chemical_formula_sum '[Co4 B2 Au4]' _cell_volume [164.0788] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.4127 1 B B1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.5000 0.2500 1 ]
agm001615524
CLiNiY2
data_[Li1Y2Ni1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0159] _cell_length_b [5.0159] _cell_length_c [3.6989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiY2NiC] _chemical_formula_sum '[Li1 Y2 Ni1 C1]' _cell_volume [93.0595] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.0000 0.0000 0.5000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm006127206
As6Dy5Pm
data_[Pm2Dy10As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1701] _cell_length_b [12.4173] _cell_length_c [7.1690] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PmDy5As6] _chemical_formula_sum '[Pm2 Dy10 As12]' _cell_volume [601.8496] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.1657 0.5000 1 Dy Dy2 4 0.0000 0.3330 0.0000 1 Dy Dy3 2 0.0000 0.5000 0.5000 1 As As4 8 0.2471 0.3313 0.7473 1 As As5 4 0.2466 0.5000 0.2520 1 ]
agm002531492
Au3MoPd
data_[Mo1Pd1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9889] _cell_length_b [4.9889] _cell_length_c [4.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MoPdAu3] _chemical_formula_sum '[Mo1 Pd1 Au3]' _cell_volume [124.1672] _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 [ Mo Mo0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
agm003691602
AuIn12Li6
data_[Li18In36Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [10.6094] _cell_length_b [10.6094] _cell_length_c [13.0511] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li6In12Au] _chemical_formula_sum '[Li18 In36 Au3]' _cell_volume [1272.2163] _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 18 0.0336 0.5962 0.7044 1 In In1 18 0.0289 0.8408 0.8223 1 In In2 18 0.0507 0.2047 0.4075 1 Au Au3 3 0.0000 0.0000 0.0000 1 ]
agm005778885
Cu3NbZn2
data_[Nb1Zn2Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8516] _cell_length_b [2.8516] _cell_length_c [10.1558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbZn2Cu3] _chemical_formula_sum '[Nb1 Zn2 Cu3]' _cell_volume [82.5825] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.5000 0.5000 0.1583 1 Cu Cu2 2 0.0000 0.0000 0.3130 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 ]
agm004270546
SbYZr2
data_[Y2Zr4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6349] _cell_length_b [3.8472] _cell_length_c [11.4303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [YZr2Sb] _chemical_formula_sum '[Y2 Zr4 Sb2]' _cell_volume [203.8183] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.5000 0.0000 0.2747 1 Zr Zr1 2 0.0000 0.0000 0.9837 1 Zr Zr2 2 0.5000 0.0000 0.5411 1 Sb Sb3 2 0.0000 0.0000 0.7008 1 ]
agm004113178
Ba2BeFe
data_[Ba6Be3Fe3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3786] _cell_length_b [4.3786] _cell_length_c [25.8192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba2BeFe] _chemical_formula_sum '[Ba6 Be3 Fe3]' _cell_volume [428.6857] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 6 0.0000 0.0000 0.2517 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Fe Fe2 3 0.0000 0.0000 0.0000 1 ]
agm001799515
ILiRbTe2
data_[Rb1Li1Te2I1] 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 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1066] _cell_length_b [5.1066] _cell_length_c [7.2339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLiTe2I] _chemical_formula_sum '[Rb1 Li1 Te2 I1]' _cell_volume [188.6394] _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 Li Li1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm003615691
DySe2Y
data_[Dy3Y3Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0939] _cell_length_b [4.0939] _cell_length_c [19.8830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyYSe2] _chemical_formula_sum '[Dy3 Y3 Se6]' _cell_volume [288.5995] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 -0.0000 -0.0000 0.5000 1 Y Y1 3 0.0000 0.0000 0.0000 1 Se Se2 6 0.0000 0.0000 0.2496 1 ]
agm005656278
Ho2NdSb3
data_[Nd2Ho4Sb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4220] _cell_length_b [6.2570] _cell_length_c [13.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NdHo2Sb3] _chemical_formula_sum '[Nd2 Ho4 Sb6]' _cell_volume [366.8288] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.5000 1 Ho Ho1 4 0.0000 0.0000 0.1650 1 Sb Sb2 4 0.0000 0.5000 0.1722 1 Sb Sb3 2 0.0000 0.5000 0.5000 1 ]