Datasets:
c-bone
/
lematerial_clean

Dataset card Data Studio Files Community
1
Database
stringlengths
6
13
Reduced Formula
stringlengths
1
23
CIF
stringlengths
760
15.5k
agm001957977
Au2NdTb
data_[Tb3Nd3Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3451] _cell_length_b [4.3451] _cell_length_c [20.3631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbNdAu2] _chemical_formula_sum '[Tb3 Nd3 Au6]' _cell_volume [332.9480] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.0000 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Au Au2 6 0.0000 0.0000 0.2548 1 ]
oqmd-3993888
CaKNO
data_[K1Ca1N1O1] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6742] _cell_length_b [3.6742] _cell_length_c [4.8549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KCaNO] _chemical_formula_sum '[K1 Ca1 N1 O1]' _cell_volume [65.5395] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 N N2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.0000 1 ]
agm005654873
AcIrZn2
data_[Ac8Zn16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.7034] _cell_length_b [7.4445] _cell_length_c [5.8522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcZn2Ir] _chemical_formula_sum '[Ac8 Zn16 Ir8]' _cell_volume [684.1459] _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 [ Ac Ac0 4 0.0975 0.2500 0.7361 1 Ac Ac1 4 0.1391 0.7500 0.5346 1 Zn Zn2 8 0.0495 0.0654 0.2164 1 Zn Zn3 8 0.2065 0.5520 0.0539 1 Ir Ir4 4 0.0688 0.7500 0.0036 1 Ir Ir5 4 0.1944 0.2500 0.2959 1 ]
agm003753928
Br4CaI
data_[Ca4I4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.4639] _cell_length_b [15.4343] _cell_length_c [7.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6848] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaIBr4] _chemical_formula_sum '[Ca4 I4 Br16]' _cell_volume [1027.2484] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.4450 0.7500 1 I I1 4 0.0000 0.2395 0.2500 1 Br Br2 8 0.1628 0.2823 0.0823 1 Br Br3 8 0.1962 0.4478 0.5956 1 ]
agm001982524
AcCaSc2
data_[Ca3Ac3Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5451] _cell_length_b [3.5451] _cell_length_c [36.4153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAcSc2] _chemical_formula_sum '[Ca3 Ac3 Sc6]' _cell_volume [396.3445] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Ac Ac1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 6 0.0000 0.0000 0.0889 1 ]
agm006033823
Dy6Pm8Pu
data_[Pm8Dy6Pu1] 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 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [9.8987] _cell_length_b [9.8987] _cell_length_c [5.8765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Pm8Dy6Pu] _chemical_formula_sum '[Pm8 Dy6 Pu1]' _cell_volume [498.6565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0515 0.7859 0.2403 1 Pm Pm1 2 0.3333 0.6667 0.2339 1 Dy Dy2 6 0.0940 0.6185 0.7481 1 Pu Pu3 1 0.0000 0.0000 0.5000 1 ]
agm003320047
Bi2Ho7Pt2
data_[Ho14Bi4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Bi 2.0200 1.6000 1.0350 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.7947] _cell_length_b [10.7816] _cell_length_c [7.0455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho7(BiPt)2] _chemical_formula_sum '[Ho14 Bi4 Pt4]' _cell_volume [668.0663] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.2500 0.2500 0.2434 1 Ho Ho1 4 0.0000 0.5000 0.2337 1 Ho Ho2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.1980 0.0000 0.5000 1 Pt Pt4 4 0.0000 0.2794 0.0000 1 ]
agm004511728
AlAu4Ge3La2
data_[La2Al1Ge3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4523] _cell_length_b [4.4523] _cell_length_c [10.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2AlGe3Au4] _chemical_formula_sum '[La2 Al1 Ge3 Au4]' _cell_volume [213.3890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7576 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.1357 1 Ge Ge3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3722 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
agm004533373
Ga3La2LiRh4
data_[Li1La2Ga3Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.2559] _cell_length_b [4.2559] _cell_length_c [10.4331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiLa2Ga3Rh4] _chemical_formula_sum '[Li1 La2 Ga3 Rh4]' _cell_volume [188.9758] _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 La La1 2 0.0000 0.5000 0.7530 1 Ga Ga2 2 0.0000 0.5000 0.1227 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.3626 1 Rh Rh5 1 0.0000 0.0000 0.0000 1 Rh Rh6 1 0.5000 0.5000 0.0000 1 ]
agm001282618
Na3Rb
data_[Rb2Na6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3995] _cell_length_b [6.7309] _cell_length_c [13.0809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [RbNa3] _chemical_formula_sum '[Rb2 Na6]' _cell_volume [387.3562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Na Na1 4 0.0000 0.0000 0.2247 1 Na Na2 2 0.0000 0.5000 0.5000 1 ]
agm003375523
Sm3Tb3Tm5
data_[Tb3Sm3Tm5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.6051] _cell_length_b [9.6051] _cell_length_c [5.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tb3Sm3Tm5] _chemical_formula_sum '[Tb3 Sm3 Tm5]' _cell_volume [438.3405] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.5513 0.0000 1 Sm Sm1 3 0.0000 0.3671 0.5000 1 Tm Tm2 3 0.0000 0.7297 0.5000 1 Tm Tm3 2 0.3333 0.6667 0.5000 1 ]
agm004244245
LiMoPt2
data_[Li1Mo1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7229] _cell_length_b [2.7229] _cell_length_c [8.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LiMoPt2] _chemical_formula_sum '[Li1 Mo1 Pt2]' _cell_volume [61.2557] _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 0.4768 1 Mo Mo1 1 0.5000 0.5000 0.7623 1 Pt Pt2 1 0.0000 0.0000 0.0003 1 Pt Pt3 1 0.5000 0.5000 0.2606 1 ]
agm003472921
SiSm5Te2
data_[Sm20Si4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0008] _cell_length_b [12.6093] _cell_length_c [14.1107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Sm5SiTe2] _chemical_formula_sum '[Sm20 Si4 Te8]' _cell_volume [1067.6939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0531 0.1253 1 Sm Sm1 8 0.0000 0.3774 0.0981 1 Sm Sm2 4 0.0000 0.3021 0.7500 1 Si Si3 4 0.0000 0.2299 0.2500 1 Te Te4 8 0.0000 0.1857 0.5560 1 ]
agm005052120
F4FeLiRb
data_[Rb2Li2Fe2F8] 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 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.1838] _cell_length_b [5.7270] _cell_length_c [7.6848] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RbLiFeF4] _chemical_formula_sum '[Rb2 Li2 Fe2 F8]' _cell_volume [223.3437] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3070 0.2500 0.8935 1 Li Li1 2 0.3708 0.7500 0.4730 1 Fe Fe2 2 0.1102 0.2500 0.3217 1 F F3 4 0.4087 0.0170 0.3236 1 F F4 2 0.0020 0.2500 0.5491 1 F F5 2 0.1287 0.7500 0.9069 1 ]
agm004620052
I6InNa2Tl3
data_[Na4Tl6In2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.2692] _cell_length_b [4.8554] _cell_length_c [9.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Tl3InI6] _chemical_formula_sum '[Na4 Tl6 In2 I12]' _cell_volume [986.0318] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1700 0.0000 0.3376 1 Tl Tl1 4 0.1648 0.0000 0.8312 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 In In3 2 0.0000 0.5000 0.0000 1 I I4 4 0.0111 0.0000 0.2536 1 I I5 4 0.1689 0.5000 0.1029 1 I I6 4 0.1723 0.5000 0.5714 1 ]
agm001401600
GdMgPrTh
data_[Pr4Gd4Th4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Th 1.3000 1.8000 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9387] _cell_length_b [7.9387] _cell_length_c [7.9387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrGdThMg] _chemical_formula_sum '[Pr4 Gd4 Th4 Mg4]' _cell_volume [500.3269] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.0000 0.0000 0.5000 1 Th Th2 4 0.2500 0.2500 0.7500 1 Mg Mg3 4 0.2500 0.2500 0.2500 1 ]
agm005002498
CoRhTh2Zn
data_[Th8Zn4Co4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.6626] _cell_length_b [12.1913] _cell_length_c [4.7400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Th2ZnCoRh] _chemical_formula_sum '[Th8 Zn4 Co4 Rh4]' _cell_volume [442.7928] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 8 0.2315 0.1196 0.2500 1 Zn Zn1 4 0.0000 0.3519 0.2500 1 Co Co2 4 0.0000 0.0279 0.7500 1 Rh Rh3 4 0.0000 0.2370 0.7500 1 ]
agm001777912
IrPRhS2
data_[P1Ir1Rh1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6057] _cell_length_b [4.6057] _cell_length_c [4.3710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PIrRhS2] _chemical_formula_sum '[P1 Ir1 Rh1 S2]' _cell_volume [92.7202] _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 [ P P0 1 0.0000 0.0000 0.5000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
agm001590725
CrGeIr2Ni
data_[Cr1Ni1Ge1Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5230] _cell_length_b [4.5230] _cell_length_c [4.1748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrNiGeIr2] _chemical_formula_sum '[Cr1 Ni1 Ge1 Ir2]' _cell_volume [85.4083] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Ni Ni1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.0000 1 ]
oqmd-9460432
IrLiO4
data_[Li8Ir8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5032] _cell_length_b [9.9685] _cell_length_c [11.2308] _cell_angle_alpha [114.6206] _cell_angle_beta [99.2484] _cell_angle_gamma [95.3008] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiIrO4] _chemical_formula_sum '[Li8 Ir8 O32]' _cell_volume [544.0249] _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 [ Li Li0 1 0.1061 0.3415 0.9810 1 Li Li1 1 0.1907 0.6275 0.2620 1 Li Li2 1 0.3101 0.3332 0.2520 1 Li Li3 1 0.4436 0.1295 0.9594 1 Li Li4 1 0.5467 0.5503 0.6872 1 Li Li5 1 0.5626 0.8434 0.9577 1 Li Li6 1 0.6372 0.1227 0.2290 1 Li Li7 1 0.8442 0.8402 0.2264 1 Ir Ir8 1 0.0343 0.9976 0.0178 1 Ir Ir9 1 0.0398 0.7295 0.7417 1 Ir Ir10 1 0.2291 0.1870 0.4596 1 Ir Ir11 1 0.5007 0.2615 0.7473 1 Ir Ir12 1 0.7183 0.4653 0.1946 1 Ir Ir13 1 0.7419 0.7399 0.4739 1 Ir Ir14 1 0.7780 0.0048 0.7460 1 Ir Ir15 1 0.9803 0.4581 0.4665 1 O O16 1 0.0534 0.4606 0.3058 1 O O17 1 0.0561 0.0037 0.3910 1 O O18 1 0.0612 0.6866 0.5503 1 O O19 1 0.1110 0.9616 0.8313 1 O O20 1 0.1170 0.2002 0.0682 1 O O21 1 0.1781 0.2359 0.6451 1 O O22 1 0.2332 0.7781 0.1766 1 O O23 1 0.2896 0.4125 0.5340 1 O O24 1 0.3162 0.6234 0.0133 1 O O25 1 0.3557 0.7010 0.7880 1 O O26 1 0.3596 0.9799 0.0651 1 O O27 1 0.3656 0.1834 0.3195 1 O O28 1 0.3728 0.2782 0.8932 1 O O29 1 0.3930 0.4854 0.1563 1 O O30 1 0.4256 0.7566 0.4243 1 O O31 1 0.4448 0.8619 0.2191 1 O O32 1 0.4626 0.0427 0.6839 1 O O33 1 0.5368 0.6856 0.0372 1 O O34 1 0.5511 0.2073 0.5582 1 O O35 1 0.6331 0.2619 0.1434 1 O O36 1 0.6555 0.4484 0.8048 1 O O37 1 0.6594 0.5059 0.3846 1 O O38 1 0.7022 0.0036 0.9082 1 O O39 1 0.7114 0.7754 0.6628 1 O O40 1 0.8332 0.2172 0.8105 1 O O41 1 0.8389 0.6940 0.3028 1 O O42 1 0.8627 0.9794 0.1382 1 O O43 1 0.8796 0.5194 0.6379 1 O O44 1 0.8845 0.9482 0.5788 1 O O45 1 0.8859 0.4759 0.0734 1 O O46 1 0.9106 0.2463 0.3987 1 O O47 1 0.9274 0.7730 0.9045 1 ]
agm004356060
PtTeY2
data_[Y8Te4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2679] _cell_length_b [7.2679] _cell_length_c [7.2679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Y2TePt] _chemical_formula_sum '[Y8 Te4 Pt4]' _cell_volume [383.9060] _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 0.0000 0.0000 0.0000 1 Y Y1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.0000 0.0000 0.5000 1 ]
agm001311667
LiMgRuTm
data_[Li4Tm4Mg4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6488] _cell_length_b [6.6488] _cell_length_c [6.6488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiTmMgRu] _chemical_formula_sum '[Li4 Tm4 Mg4 Ru4]' _cell_volume [293.9268] _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 Tm Tm1 4 0.0000 0.0000 0.5000 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
oqmd-2549852
CdCrNbSi
data_[Nb4Cr4Cd4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4013] _cell_length_b [6.4013] _cell_length_c [6.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbCrCdSi] _chemical_formula_sum '[Nb4 Cr4 Cd4 Si4]' _cell_volume [262.3021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.2500 0.2500 0.2500 1 ]
oqmd-4846869
BInZr
data_[Zr4In4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8817] _cell_length_b [5.8817] _cell_length_c [5.8817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrInB] _chemical_formula_sum '[Zr4 In4 B4]' _cell_volume [203.4761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.2500 1 In In1 4 0.2500 0.2500 0.7500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm004127645
CrMnSi2
data_[Mn1Cr1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7912] _cell_length_b [2.7912] _cell_length_c [5.9242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnCrSi2] _chemical_formula_sum '[Mn1 Cr1 Si2]' _cell_volume [46.1553] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 Si Si2 2 0.0000 0.0000 0.2713 1 ]
agm002255911
BCo2Nd
data_[Nd3Co6B3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [5.4416] _cell_length_b [5.4416] _cell_length_c [6.5233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [NdCo2B] _chemical_formula_sum '[Nd3 Co6 B3]' _cell_volume [167.2821] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.5000 0.1667 1 Co Co1 6 0.1324 0.2649 0.5000 1 B B2 3 0.0000 0.5000 0.6667 1 ]
agm001701026
F2OPbRu
data_[Ru1Pb1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5853] _cell_length_b [4.5853] _cell_length_c [3.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RuPbOF2] _chemical_formula_sum '[Ru1 Pb1 O1 F2]' _cell_volume [77.8201] _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 [ Ru Ru0 1 0.0000 0.0000 0.0000 1 Pb Pb1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm001448007
BrCl2NRb
data_[Rb1Br1N1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4910] _cell_length_b [6.4910] _cell_length_c [6.9879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbBrNCl2] _chemical_formula_sum '[Rb1 Br1 N1 Cl2]' _cell_volume [294.4158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
oqmd-3544809
ScSnTa
data_[Sc4Ta4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5875] _cell_length_b [6.5875] _cell_length_c [6.5875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScTaSn] _chemical_formula_sum '[Sc4 Ta4 Sn4]' _cell_volume [285.8648] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.2500 0.2500 0.7500 1 Ta Ta1 4 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
agm003417309
Hg2Nd3Pt
data_[Nd6Hg4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0410] _cell_length_b [6.1176] _cell_length_c [14.6115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd3Hg2Pt] _chemical_formula_sum '[Nd6 Hg4 Pt2]' _cell_volume [361.2119] _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 4 0.0000 0.0000 0.1387 1 Nd Nd1 2 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.5000 0.1855 1 Pt Pt3 2 0.0000 0.5000 0.5000 1 ]
agm003835418
BrCr
data_[Cr2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7863] _cell_length_b [3.7863] _cell_length_c [7.5923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CrBr] _chemical_formula_sum '[Cr2 Br2]' _cell_volume [94.2632] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.3333 0.6667 0.2500 1 Br Br1 2 0.0000 0.0000 0.0000 1 ]
agm001132215
Ba2BiS
data_[Ba2Bi1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9425] _cell_length_b [3.9425] _cell_length_c [8.7416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2BiS] _chemical_formula_sum '[Ba2 Bi1 S1]' _cell_volume [135.8736] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.2148 1 Bi Bi1 1 0.5000 0.5000 0.5000 1 S S2 1 0.5000 0.5000 0.0000 1 ]
agm005101238
AgBr6CsP
data_[Cs1Ag1P1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.0588] _cell_length_b [7.0588] _cell_length_c [8.0639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsAgPBr6] _chemical_formula_sum '[Cs1 Ag1 P1 Br6]' _cell_volume [347.9712] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.6667 0.3333 0.5000 1 P P2 1 0.3333 0.6667 0.5000 1 Br Br3 6 0.0219 0.3890 0.3104 1 ]
oqmd-9399870
HgRh2Tm
data_[Tm1Hg1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3428] _cell_length_b [4.3428] _cell_length_c [3.7515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmHgRh2] _chemical_formula_sum '[Tm1 Hg1 Rh2]' _cell_volume [70.7516] _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 [ Tm Tm0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
agm003485786
Ac6IrSn2
data_[Ac12Sn4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1622] _cell_length_b [8.9972] _cell_length_c [12.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [122.2667] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ac6Sn2Ir] _chemical_formula_sum '[Ac12 Sn4 Ir2]' _cell_volume [701.7673] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0938 0.6680 0.9440 1 Ac Ac1 4 0.3084 0.1918 0.9472 1 Ac Ac2 4 0.3642 0.5303 0.7440 1 Sn Sn3 4 0.1843 0.6160 0.2546 1 Ir Ir4 2 0.5000 0.0000 0.5000 1 ]
agm001778402
CdPS2Tc
data_[Cd1Tc1P1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7303] _cell_length_b [4.7303] _cell_length_c [4.5991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdTcPS2] _chemical_formula_sum '[Cd1 Tc1 P1 S2]' _cell_volume [102.9086] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 S S3 2 0.0000 0.5000 0.0000 1 ]
oqmd-9861340
Ga2PrPt4Tb
data_[Tb1Pr1Ga2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.4111] _cell_length_b [4.4111] _cell_length_c [9.3847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TbPr(GaPt2)2] _chemical_formula_sum '[Tb1 Pr1 Ga2 Pt4]' _cell_volume [158.1380] _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 1 0.3333 0.6667 0.5000 1 Pr Pr1 1 0.0000 0.0000 0.0000 1 Ga Ga2 2 0.6667 0.3333 0.2560 1 Pt Pt3 2 0.0000 0.0000 0.3374 1 Pt Pt4 2 0.3333 0.6667 0.1808 1 ]
agm003931238
ClKSc2
data_[K1Sc2Cl1] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.5456] _cell_length_b [6.9055] _cell_length_c [5.0702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KSc2Cl] _chemical_formula_sum '[K1 Sc2 Cl1]' _cell_volume [124.1367] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Sc Sc1 2 0.2365 0.0000 0.2532 1 Cl Cl2 1 0.0000 0.5000 0.0000 1 ]
oqmd-3278621
MnNbReSb
data_[Mn4Nb4Re4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3224] _cell_length_b [6.3224] _cell_length_c [6.3224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnNbReSb] _chemical_formula_sum '[Mn4 Nb4 Re4 Sb4]' _cell_volume [252.7229] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Nb Nb1 4 0.2500 0.2500 0.7500 1 Re Re2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9761180
DyIr2N2O2Tb
data_[Tb1Dy1Ir2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9372] _cell_length_b [3.9372] _cell_length_c [7.2579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TbDyIr2(NO)2] _chemical_formula_sum '[Tb1 Dy1 Ir2 N2 O2]' _cell_volume [112.5082] _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 1 0.5000 0.5000 0.1488 1 Dy Dy1 1 0.0000 0.0000 0.8519 1 Ir Ir2 2 0.0000 0.5000 0.5007 1 N N3 1 0.0000 0.0000 0.3915 1 N N4 1 0.5000 0.5000 0.6085 1 O O5 2 0.0000 0.5000 0.9989 1 ]
agm004709319
CaCu3O12Pd4
data_[Ca2Cu6Pd8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [7.5824] _cell_length_b [7.5824] _cell_length_c [7.5824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CaCu3(PdO3)4] _chemical_formula_sum '[Ca2 Cu6 Pd8 O24]' _cell_volume [435.9384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Cu Cu1 6 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.3106 0.1637 1 ]
agm005438226
AsClCo4
data_[Co16As4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9261] _cell_length_b [6.9261] _cell_length_c [6.9261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Co4AsCl] _chemical_formula_sum '[Co16 As4 Cl4]' _cell_volume [332.2575] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 16 0.1240 0.1240 0.6240 1 As As1 4 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 ]
agm002319746
Ni3SiSr2
data_[Sr4Si2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.5505] _cell_length_b [5.5505] _cell_length_c [8.1761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sr2SiNi3] _chemical_formula_sum '[Sr4 Si2 Ni6]' _cell_volume [218.1433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.3333 0.6667 0.9437 1 Si Si1 2 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.1499 0.2999 0.2500 1 ]
agm004695051
Na3Pu3RhS8
data_[Na9Pu9Rh3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pu 1.2800 1.7500 0.9675 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.7575] _cell_length_b [7.7575] _cell_length_c [20.2489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na3Pu3RhS8] _chemical_formula_sum '[Na9 Pu9 Rh3 S24]' _cell_volume [1055.2893] _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 9 0.0000 0.5000 0.5000 1 Pu Pu1 9 0.0000 0.5000 0.0000 1 Rh Rh2 3 -0.0000 -0.0000 0.0000 1 S S3 18 0.0285 0.5143 0.7362 1 S S4 6 0.0000 0.0000 0.2572 1 ]
agm003982264
ClInMo2
data_[In1Mo2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0596] _cell_length_b [3.0596] _cell_length_c [7.0508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InMo2Cl] _chemical_formula_sum '[In1 Mo2 Cl1]' _cell_volume [66.0056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.2107 1 Cl Cl2 1 0.5000 0.5000 0.0000 1 ]
agm003444999
In2Pm4Y
data_[Pm8Y2In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.9357] _cell_length_b [5.9357] _cell_length_c [12.8840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Pm4YIn2] _chemical_formula_sum '[Pm8 Y2 In4]' _cell_volume [453.9320] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.5000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2500 1 Y Y2 2 0.0000 0.0000 0.0000 1 In In3 4 0.0000 0.0000 0.3774 1 ]
agm005151468
Br5GaK2Sr
data_[K8Sr4Ga4Br20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.6219] _cell_length_b [19.3993] _cell_length_c [15.3631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [K2SrGaBr5] _chemical_formula_sum '[K8 Sr4 Ga4 Br20]' _cell_volume [1377.5001] _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 0.0760 0.6511 1 K K1 4 0.0000 0.1275 0.2984 1 Sr Sr2 4 0.0000 0.2360 0.0315 1 Ga Ga3 4 0.0000 0.4483 0.4466 1 Br Br4 4 0.0000 0.0832 0.0696 1 Br Br5 4 0.0000 0.2497 0.6661 1 Br Br6 4 0.0000 0.2858 0.4016 1 Br Br7 4 0.0000 0.3898 0.9928 1 Br Br8 4 0.0000 0.4961 0.7662 1 ]
agm001660364
Li2PbPdSr
data_[Sr1Li2Pd1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9910] _cell_length_b [4.9910] _cell_length_c [5.2699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrLi2PdPb] _chemical_formula_sum '[Sr1 Li2 Pd1 Pb1]' _cell_volume [131.2756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm004513575
AlCe2Ge4Rh3
data_[Ce2Al1Ge4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1861] _cell_length_b [4.1861] _cell_length_c [10.5431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ce2AlGe4Rh3] _chemical_formula_sum '[Ce2 Al1 Ge4 Rh3]' _cell_volume [184.7549] _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 2 0.0000 0.5000 0.7588 1 Al Al1 1 0.5000 0.5000 0.5000 1 Ge Ge2 2 0.0000 0.5000 0.3573 1 Ge Ge3 1 0.0000 0.0000 0.0000 1 Ge Ge4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.1265 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 ]
agm001507360
AgCoGeN2
data_[Co1Ag1Ge1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9596] _cell_length_b [3.9596] _cell_length_c [5.0698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CoAgGeN2] _chemical_formula_sum '[Co1 Ag1 Ge1 N2]' _cell_volume [79.4854] _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 [ Co Co0 1 0.0000 0.0000 0.5000 1 Ag Ag1 1 0.0000 0.0000 0.0000 1 Ge Ge2 1 0.5000 0.5000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm004726690
GaI4Pm8S3
data_[Pm24Ga3S9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3519] _cell_length_b [8.3519] _cell_length_c [22.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm8GaS3I4] _chemical_formula_sum '[Pm24 Ga3 S9 I12]' _cell_volume [1388.1491] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0096 0.5048 0.2701 1 Pm Pm1 6 0.0000 0.0000 0.2729 1 Ga Ga2 3 -0.0000 -0.0000 0.0000 1 S S3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
agm002669492
F2MgY
data_[Y4Mg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4452] _cell_length_b [6.4452] _cell_length_c [6.4452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YMgF2] _chemical_formula_sum '[Y4 Mg4 F8]' _cell_volume [267.7412] _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 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm004071612
BeReTc
data_[Be4Re4Tc4] 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 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7292] _cell_length_b [5.7292] _cell_length_c [5.7292] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeReTc] _chemical_formula_sum '[Be4 Re4 Tc4]' _cell_volume [188.0529] _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 0.0000 0.0000 0.5000 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.2500 1 ]
agm001403820
CoDyGdIn
data_[Gd4Dy4In4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2296] _cell_length_b [7.2296] _cell_length_c [7.2296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdDyInCo] _chemical_formula_sum '[Gd4 Dy4 In4 Co4]' _cell_volume [377.8782] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.2500 0.2500 0.7500 1 Dy Dy1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Co Co3 4 0.0000 0.0000 0.0000 1 ]
agm001744937
CaINbO2
data_[Ca1Nb1I1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Nb 1.6000 1.4500 0.8200 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1411] _cell_length_b [4.1411] _cell_length_c [5.7572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaNbIO2] _chemical_formula_sum '[Ca1 Nb1 I1 O2]' _cell_volume [98.7295] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 I I2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm003679263
Ac7CdSn5
data_[Ac14Cd2Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [6.8742] _cell_length_b [11.8327] _cell_length_c [11.7030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ac7CdSn5] _chemical_formula_sum '[Ac14 Cd2 Sn10]' _cell_volume [951.9221] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.3276 0.0002 1 Ac Ac1 4 0.0000 0.3311 0.4788 1 Ac Ac2 2 0.0000 0.0000 0.3487 1 Ac Ac3 2 0.0000 0.0000 0.7275 1 Ac Ac4 2 0.0000 0.5000 0.7205 1 Cd Cd5 2 0.0000 0.0000 0.0373 1 Sn Sn6 8 0.2461 0.2446 0.2425 1 Sn Sn7 2 0.0000 0.5000 0.2381 1 ]
agm003468148
GePr2Pt5
data_[Pr4Ge2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.7523] _cell_length_b [6.6333] _cell_length_c [9.1309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pr2GePt5] _chemical_formula_sum '[Pr4 Ge2 Pt10]' _cell_volume [348.4053] _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 0.2868 1 Pr Pr1 2 0.0000 0.0000 0.7469 1 Ge Ge2 2 0.0000 0.5000 0.9839 1 Pt Pt3 8 0.2415 0.2893 0.5106 1 Pt Pt4 2 0.0000 0.5000 0.7173 1 ]
agm003408894
Dy2Nd3Pr
data_[Pr2Nd6Dy4] 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 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5086] _cell_length_b [6.0332] _cell_length_c [19.7674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PrNd3Dy2] _chemical_formula_sum '[Pr2 Nd6 Dy4]' _cell_volume [418.4355] _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 Nd Nd1 4 0.0000 0.0000 0.1908 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Dy Dy3 4 0.0000 0.0000 0.3616 1 ]
oqmd-2830264
AuFeWZn
data_[Zn4Fe4W4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2197] _cell_length_b [6.2197] _cell_length_c [6.2197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnFeWAu] _chemical_formula_sum '[Zn4 Fe4 W4 Au4]' _cell_volume [240.6114] _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 [ Zn Zn0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.2500 0.2500 0.2500 1 W W2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm004504069
In3NiRu2Tm3
data_[Tm3In3Ni1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4966] _cell_length_b [7.4966] _cell_length_c [3.7688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3In3NiRu2] _chemical_formula_sum '[Tm3 In3 Ni1 Ru2]' _cell_volume [183.4269] _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 [ Tm Tm0 3 0.0000 0.4073 0.0000 1 In In1 3 0.0000 0.7453 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 Ru Ru3 2 0.3333 0.6667 0.5000 1 ]
agm003715555
GeHNb3
data_[Nb12Ge4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6059] _cell_length_b [3.4327] _cell_length_c [7.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8544] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nb3GeH] _chemical_formula_sum '[Nb12 Ge4 H4]' _cell_volume [309.4891] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0347 0.0000 0.8146 1 Nb Nb1 4 0.1368 0.0000 0.4530 1 Nb Nb2 4 0.1758 0.5000 0.1260 1 Ge Ge3 4 0.1806 0.5000 0.7339 1 H H4 4 0.0980 0.0000 0.0735 1 ]
agm002326601
OsSbZr
data_[Zr4Sb4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8997] _cell_length_b [4.3523] _cell_length_c [7.7727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrSbOs] _chemical_formula_sum '[Zr4 Sb4 Os4]' _cell_volume [233.4092] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0142 0.7500 0.1999 1 Sb Sb1 4 0.2376 0.2500 0.3877 1 Os Os2 4 0.1431 0.7500 0.5632 1 ]
agm004676209
As2Rh9SiTb3
data_[Tb3Si1As2Rh9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Si 1.9000 1.1000 0.5400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.3448] _cell_length_b [6.3448] _cell_length_c [8.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Tb3SiAs2Rh9] _chemical_formula_sum '[Tb3 Si1 As2 Rh9]' _cell_volume [291.3911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3333 0.6667 0.7051 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 As As3 2 0.3333 0.6667 0.1847 1 Rh Rh4 6 0.1421 0.8579 0.2900 1 Rh Rh5 3 0.0000 0.5000 0.0000 1 ]
agm003534493
NaPr2Tl8
data_[Na1Pr2Tl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9724] _cell_length_b [4.9724] _cell_length_c [13.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na(PrTl4)2] _chemical_formula_sum '[Na1 Pr2 Tl8]' _cell_volume [322.0492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.0000 0.0000 0.3222 1 Tl Tl2 4 0.0000 0.5000 0.1406 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 Tl Tl4 2 0.5000 0.5000 0.3175 1 ]
agm001933460
CeNdSi2
data_[Ce3Nd3Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2503] _cell_length_b [4.2503] _cell_length_c [20.5062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeNdSi2] _chemical_formula_sum '[Ce3 Nd3 Si6]' _cell_volume [320.8207] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Si Si2 6 0.0000 0.0000 0.2546 1 ]
agm002696124
Al2ClMg
data_[Mg4Al8Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0542] _cell_length_b [7.0542] _cell_length_c [7.0542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MgAl2Cl] _chemical_formula_sum '[Mg4 Al8 Cl4]' _cell_volume [351.0334] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Al Al1 8 0.2500 0.2500 0.2500 1 Cl Cl2 4 0.0000 0.0000 0.5000 1 ]
oqmd-2028674
BrLa3S8Si2
data_[La12Si8S32Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.8884] _cell_length_b [7.8713] _cell_length_c [11.0214] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3962] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La3Si2S8Br] _chemical_formula_sum '[La12 Si8 S32 Br4]' _cell_volume [1366.8779] _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 0.1946 0.1200 0.1833 1 La La1 4 0.0000 0.3927 0.7500 1 Si Si2 8 0.1599 0.4659 0.5302 1 S S3 8 0.0665 0.3462 0.0479 1 S S4 8 0.1461 0.2547 0.6447 1 S S5 8 0.1492 0.4047 0.3414 1 S S6 8 0.2172 0.0720 0.9151 1 Br Br7 4 0.0000 0.0054 0.2500 1 ]
agm004821776
PrRb2Se4Sm
data_[Rb2Pr1Sm1Se4] 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 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5671] _cell_length_b [4.3689] _cell_length_c [8.4108] _cell_angle_alpha [90.0000] _cell_angle_beta [107.4414] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Rb2PrSmSe4] _chemical_formula_sum '[Rb2 Pr1 Sm1 Se4]' _cell_volume [265.2762] _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 0.5000 0.5000 1 Rb Rb1 1 0.5000 0.0000 0.5000 1 Pr Pr2 1 0.5000 0.5000 0.0000 1 Sm Sm3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2291 0.5000 0.1997 1 Se Se5 2 0.2620 0.0000 0.7985 1 ]
agm005494601
Ta3Te
data_[Ta6Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.9176] _cell_length_b [5.8594] _cell_length_c [5.4105] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ta3Te] _chemical_formula_sum '[Ta6 Te2]' _cell_volume [155.9014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.2639 0.8333 1 Ta Ta1 2 0.0000 0.5000 0.2828 1 Te Te2 2 0.0000 0.0000 0.3689 1 ]
agm004868924
NpS4SiTl2
data_[Np4Tl8Si4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.2172] _cell_length_b [8.2862] _cell_length_c [11.5785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NpTl2SiS4] _chemical_formula_sum '[Np4 Tl8 Si4 S16]' _cell_volume [788.3751] _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 [ Np Np0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Si Si3 4 0.2500 0.2500 0.2500 1 S S4 8 0.0000 0.0433 0.2305 1 S S5 8 0.2150 0.2500 0.0253 1 ]
agm005436388
FeRe4Si
data_[Fe4Re16Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2627] _cell_length_b [7.2627] _cell_length_c [7.2627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeRe4Si] _chemical_formula_sum '[Fe4 Re16 Si4]' _cell_volume [383.0860] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Re Re1 16 0.1251 0.1251 0.6251 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
agm004703725
Ba4O12RbU3
data_[Rb2Ba8U6O24] 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 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [9.0340] _cell_length_b [9.0340] _cell_length_c [9.0340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [RbBa4U3O12] _chemical_formula_sum '[Rb2 Ba8 U6 O24]' _cell_volume [737.2952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ba Ba1 8 0.2500 0.2500 0.2500 1 U U2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2804 1 O O4 12 0.0000 0.2500 0.5000 1 ]
agm001509067
CaPbRu2Y
data_[Ca1Y1Ru2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9490] _cell_length_b [4.9490] _cell_length_c [5.7291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaYRu2Pb] _chemical_formula_sum '[Ca1 Y1 Ru2 Pb1]' _cell_volume [140.3167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm004001369
ClCr2K
data_[K2Cr4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.7633] _cell_length_b [12.1419] _cell_length_c [3.2890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [KCr2Cl] _chemical_formula_sum '[K2 Cr4 Cl2]' _cell_volume [230.1568] _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 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.0000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
agm003569091
DyPm3Te6
data_[Pm6Dy2Te12] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4197] _cell_length_b [8.2510] _cell_length_c [13.4270] _cell_angle_alpha [90.0000] _cell_angle_beta [122.7084] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Pm3DyTe6] _chemical_formula_sum '[Pm6 Dy2 Te12]' _cell_volume [691.6573] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.1943 0.6203 0.2470 1 Pm Pm1 2 0.5000 0.0000 0.5000 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0784 0.6778 0.9207 1 Te Te4 4 0.2551 0.1732 0.9188 1 Te Te5 4 0.4111 0.5528 0.7457 1 ]
agm004579118
Ag2N2NaO6
data_[Na1Ag2N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [4.9415] _cell_length_b [4.9415] _cell_length_c [7.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [NaAg2(NO3)2] _chemical_formula_sum '[Na1 Ag2 N2 O6]' _cell_volume [165.9843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.3333 0.6667 0.4011 1 N N2 2 0.3333 0.6667 0.8177 1 O O3 6 0.0726 0.4136 0.8144 1 ]
oqmd-7697252
DyInMnTe3
data_[Dy4Mn4In4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.5875] _cell_length_b [4.3666] _cell_length_c [9.6214] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5263] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [DyMnInTe3] _chemical_formula_sum '[Dy4 Mn4 In4 Te12]' _cell_volume [759.2464] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1728 0.0000 0.5870 1 Mn Mn1 4 0.0096 0.5000 0.7143 1 In In2 4 0.1390 0.0000 0.0640 1 Te Te3 4 0.1588 0.5000 0.3538 1 Te Te4 4 0.1650 0.5000 0.8041 1 Te Te5 2 0.0000 0.0000 0.5000 1 Te Te6 2 0.0000 0.5000 0.0000 1 ]
agm002796509
BBa2N
data_[Ba8B4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4046] _cell_length_b [7.4046] _cell_length_c [8.7089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Ba2BN] _chemical_formula_sum '[Ba8 B4 N4]' _cell_volume [477.4942] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.1977 0.2500 0.1250 1 B B1 4 0.0000 0.0000 0.5000 1 N N2 4 0.0000 0.0000 0.0000 1 ]
agm001603451
BCsSe2W
data_[Cs1B1W1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6435] _cell_length_b [5.6435] _cell_length_c [4.6944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBWSe2] _chemical_formula_sum '[Cs1 B1 W1 Se2]' _cell_volume [149.5124] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 B B1 1 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm002982948
H2HfZn2
data_[Hf2Zn4H4] 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 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.5725] _cell_length_b [5.5725] _cell_length_c [4.0149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Hf(ZnH)2] _chemical_formula_sum '[Hf2 Zn4 H4]' _cell_volume [124.6719] _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 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2167 0.2833 0.5000 1 H H2 4 0.1935 0.3065 0.0000 1 ]
agm005432278
Ca4CdFe
data_[Ca16Cd4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.2638] _cell_length_b [9.2638] _cell_length_c [9.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ca4CdFe] _chemical_formula_sum '[Ca16 Cd4 Fe4]' _cell_volume [794.9892] _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 16 0.1257 0.1257 0.6257 1 Cd Cd1 4 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
agm001256112
Ga5Sm3Te12
data_[Sm24Ga40Te96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.3133] _cell_length_b [17.3133] _cell_length_c [17.3133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Sm3Ga5Te12] _chemical_formula_sum '[Sm24 Ga40 Te96]' _cell_volume [5189.6669] _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 [ Sm Sm0 24 0.0000 0.2500 0.1250 1 Ga Ga1 24 0.0000 0.2500 0.3750 1 Ga Ga2 16 0.0000 0.0000 0.0000 1 Te Te3 96 0.0250 0.0607 0.6506 1 ]
agm004148164
Fe2MoRh
data_[Fe6Mo3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.6848] _cell_length_b [2.6848] _cell_length_c [26.3989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Fe2MoRh] _chemical_formula_sum '[Fe6 Mo3 Rh3]' _cell_volume [164.7994] _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 [ Fe Fe0 6 0.0000 0.0000 0.2523 1 Mo Mo1 3 -0.0000 -0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
agm003973764
ClLi2Zn
data_[Li4Zn2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1162] _cell_length_b [3.1886] _cell_length_c [15.2376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Li2ZnCl] _chemical_formula_sum '[Li4 Zn2 Cl2]' _cell_volume [151.4017] _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 0.9263 1 Li Li1 2 0.0000 0.5000 0.7238 1 Zn Zn2 2 0.0000 0.0000 0.5516 1 Cl Cl3 2 0.0000 0.5000 0.2983 1 ]
agm003658691
GaGe5Pm4
data_[Pm8Ga2Ge10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4] _cell_length_a [8.8938] _cell_length_b [8.8938] _cell_length_c [6.2412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [79] _chemical_formula_structural [Pm4GaGe5] _chemical_formula_sum '[Pm8 Ga2 Ge10]' _cell_volume [493.6745] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.0742 0.7105 0.4507 1 Ga Ga1 2 0.0000 0.0000 0.1622 1 Ge Ge2 8 0.0844 0.7346 0.9503 1 Ge Ge3 2 0.0000 0.0000 0.7439 1 ]
oqmd-6561127
AuPb2RbSb2
data_[Rb1Sb2Pb2Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8573] _cell_length_b [4.8573] _cell_length_c [10.3961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [RbSb2Pb2Au] _chemical_formula_sum '[Rb1 Sb2 Pb2 Au1]' _cell_volume [212.4205] _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 0.3333 0.6667 0.5128 1 Sb Sb1 1 0.3333 0.6667 0.1105 1 Sb Sb2 1 0.6667 0.3333 0.7305 1 Pb Pb3 1 0.0000 0.0000 0.2439 1 Pb Pb4 1 0.0000 0.0000 0.8642 1 Au Au5 1 0.6667 0.3333 0.0071 1 ]
agm002428517
CRh3Zr
data_[Zr1Rh3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8007] _cell_length_b [4.8007] _cell_length_c [4.8007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrRh3C] _chemical_formula_sum '[Zr1 Rh3 C1]' _cell_volume [110.6402] _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 0.0000 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
agm005034805
CsHNpS3
data_[Cs2Np2H2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Np 1.3600 1.7500 1.0000 H 2.2000 0.2500 0.0000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0420] _cell_length_b [3.7487] _cell_length_c [9.8028] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsNpHS3] _chemical_formula_sum '[Cs2 Np2 H2 S6]' _cell_volume [327.0003] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.1638 0.7500 0.2778 1 Np Np1 2 0.3352 0.2500 0.8647 1 H H2 2 0.2436 0.7500 0.6098 1 S S3 2 0.1494 0.7500 0.9078 1 S S4 2 0.2366 0.2500 0.5950 1 S S5 2 0.4527 0.2500 0.1403 1 ]
agm005631585
DyNd6Y2
data_[Nd24Dy4Y8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.3255] _cell_length_b [9.0712] _cell_length_c [9.1181] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7096] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd6DyY2] _chemical_formula_sum '[Nd24 Dy4 Y8]' _cell_volume [1267.0436] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0684 0.1564 0.1065 1 Nd Nd1 8 0.1111 0.4898 0.4216 1 Nd Nd2 8 0.1610 0.1434 0.4741 1 Y Y3 8 0.2309 0.1854 0.8215 1 Dy Dy4 4 0.0000 0.2043 0.7500 1 ]
agm003554484
Dy4Pd3Zn
data_[Dy4Zn1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7343] _cell_length_b [4.5537] _cell_length_c [10.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Dy4ZnPd3] _chemical_formula_sum '[Dy4 Zn1 Pd3]' _cell_volume [181.3833] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.0000 0.0000 0.1411 1 Dy Dy1 1 0.0000 0.5000 0.8543 1 Dy Dy2 1 0.5000 0.0000 0.6369 1 Dy Dy3 1 0.5000 0.5000 0.3664 1 Zn Zn4 1 0.5000 0.5000 0.0774 1 Pd Pd5 1 0.0000 0.0000 0.4143 1 Pd Pd6 1 0.0000 0.5000 0.5862 1 Pd Pd7 1 0.5000 0.0000 0.9233 1 ]
agm002721466
GaP2Pd
data_[Ga4P8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2905] _cell_length_b [6.2905] _cell_length_c [6.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaP2Pd] _chemical_formula_sum '[Ga4 P8 Pd4]' _cell_volume [248.9231] _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 [ Ga Ga0 4 0.0000 0.0000 0.0000 1 P P1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm001632791
BaCaLi2Ni
data_[Ba1Li2Ca1Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2973] _cell_length_b [5.2973] _cell_length_c [5.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaLi2CaNi] _chemical_formula_sum '[Ba1 Li2 Ca1 Ni1]' _cell_volume [145.7709] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.0000 0.5000 1 Ni Ni3 1 0.0000 0.0000 0.0000 1 ]
agm005119412
AuCaHo2
data_[Ca3Ho6Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ho 1.2300 1.7500 1.0410 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.8629] _cell_length_b [3.8629] _cell_length_c [29.9090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaHo2Au] _chemical_formula_sum '[Ca3 Ho6 Au3]' _cell_volume [386.5141] _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 0.5012 1 Ho Ho1 3 0.0000 0.0000 0.0623 1 Ho Ho2 3 0.0000 0.0000 0.2704 1 Au Au3 3 0.0000 0.0000 0.6661 1 ]
agm002653709
CNb2Os
data_[Nb8Os4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1649] _cell_length_b [6.1649] _cell_length_c [6.1649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2OsC] _chemical_formula_sum '[Nb8 Os4 C4]' _cell_volume [234.3002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.5000 1 C C2 4 0.0000 0.0000 0.0000 1 ]
agm005742482
Ga6MgTl
data_[Mg1Tl1Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9080] _cell_length_b [6.5120] _cell_length_c [5.2294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgTlGa6] _chemical_formula_sum '[Mg1 Tl1 Ga6]' _cell_volume [167.1349] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.6431 1 Tl Tl1 1 0.0000 0.0000 0.3378 1 Ga Ga2 2 0.0000 0.2747 0.8394 1 Ga Ga3 2 0.5000 0.2734 0.1468 1 Ga Ga4 1 0.0000 0.5000 0.3213 1 Ga Ga5 1 0.5000 0.0000 0.7254 1 ]
agm003693095
In6PbPm12
data_[Pm36In18Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.5077] _cell_length_b [14.5077] _cell_length_c [9.8769] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm12In6Pb] _chemical_formula_sum '[Pm36 In18 Pb3]' _cell_volume [1800.3182] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 18 0.0523 0.7939 0.9115 1 Pm Pm1 18 0.0560 0.8611 0.2580 1 In In2 18 0.0677 0.8300 0.5763 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]
agm002921341
FeLa2Ru2
data_[La4Fe2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.6057] _cell_length_b [5.6057] _cell_length_c [7.3636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2FeRu2] _chemical_formula_sum '[La4 Fe2 Ru4]' _cell_volume [231.3935] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2500 1 Fe Fe1 2 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.3226 1 ]
agm002486411
GaH3Sr
data_[Sr1Ga1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5948] _cell_length_b [4.5948] _cell_length_c [4.5948] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrGaH3] _chemical_formula_sum '[Sr1 Ga1 H3]' _cell_volume [97.0062] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ga Ga1 1 0.5000 0.5000 0.5000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
oqmd-6867944
NdPt4Y3
data_[Nd1Y3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.6106] _cell_length_b [4.5429] _cell_length_c [7.1301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NdY3Pt4] _chemical_formula_sum '[Nd1 Y3 Pt4]' _cell_volume [181.7256] _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 0.1405 0.0000 0.6820 1 Y Y1 1 0.3605 0.0000 0.1817 1 Y Y2 1 0.6400 0.5000 0.8197 1 Y Y3 1 0.8588 0.5000 0.3158 1 Pt Pt4 1 0.1547 0.5000 0.9654 1 Pt Pt5 1 0.3503 0.5000 0.4484 1 Pt Pt6 1 0.6526 0.0000 0.5401 1 Pt Pt7 1 0.8426 0.0000 0.0469 1 ]
agm001333466
AcAgSmSn
data_[Ac4Sm4Ag4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8299] _cell_length_b [7.8299] _cell_length_c [7.8299] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcSmAgSn] _chemical_formula_sum '[Ac4 Sm4 Ag4 Sn4]' _cell_volume [480.0323] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Sn Sn3 4 0.2500 0.2500 0.2500 1 ]