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agm001178927
GaLiZn4
data_[Li4Zn16Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2927] _cell_length_b [7.2927] _cell_length_c [7.2927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZn4Ga] _chemical_formula_sum '[Li4 Zn16 Ga4]' _cell_volume [387.8584] _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 0.2500 1 Zn Zn1 16 0.1243 0.1243 0.6243 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
agm004863406
ErHoSc4Tm2
data_[Ho4Er4Tm8Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.4817] _cell_length_b [11.1835] _cell_length_c [12.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [HoEr(TmSc2)2] _chemical_formula_sum '[Ho4 Er4 Tm8 Sc16]' _cell_volume [914.7792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Tm Tm2 4 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.2500 0.2500 0.7500 1 Sc Sc4 8 0.0000 0.0011 0.7505 1 Sc Sc5 8 0.2498 0.7500 0.0011 1 ]
agm005662284
Dy2Sm5Tm12
data_[Sm5Dy2Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1115] _cell_length_b [9.3458] _cell_length_c [10.5841] _cell_angle_alpha [101.0514] _cell_angle_beta [95.6092] _cell_angle_gamma [90.0331] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sm5(DyTm6)2] _chemical_formula_sum '[Sm5 Dy2 Tm12]' _cell_volume [590.3637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.1586 0.1317 0.4471 1 Sm Sm1 2 0.2627 0.5530 0.0787 1 Sm Sm2 1 0.0000 0.5000 0.5000 1 Dy Dy3 2 0.4203 0.1826 0.0263 1 Tm Tm4 2 0.0537 0.7121 0.8162 1 Tm Tm5 2 0.1041 0.9216 0.1312 1 Tm Tm6 2 0.2113 0.3411 0.7629 1 Tm Tm7 2 0.3164 0.7632 0.3950 1 Tm Tm8 2 0.3691 0.9735 0.7111 1 Tm Tm9 2 0.4743 0.3944 0.3421 1 ]
agm006087616
ClS4Tl8
data_[Tl24S12Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5026] _cell_length_b [8.5026] _cell_length_c [22.0545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tl8S4Cl] _chemical_formula_sum '[Tl24 S12 Cl3]' _cell_volume [1380.7854] _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 [ Tl Tl0 18 0.0007 0.5003 0.7423 1 Tl Tl1 6 0.0000 0.0000 0.2573 1 S S2 9 0.0000 0.5000 0.0000 1 S S3 3 0.0000 0.0000 0.0000 1 Cl Cl4 3 -0.0000 -0.0000 0.5000 1 ]
agm001222699
Dy2SbTb
data_[Tb1Dy2Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7841] _cell_length_b [4.7841] _cell_length_c [4.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbDy2Sb] _chemical_formula_sum '[Tb1 Dy2 Sb1]' _cell_volume [109.4091] _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 0.5000 1 Dy Dy1 2 0.0000 0.5000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 ]
agm004177846
AuTa2W
data_[Ta4W2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2716] _cell_length_b [4.2716] _cell_length_c [7.6520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ta2WAu] _chemical_formula_sum '[Ta4 W2 Au2]' _cell_volume [139.6213] _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 0.5000 0.2500 1 W W1 2 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm003564451
Dy5Mg3Tm
data_[Dy10Tm2Mg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.3266] _cell_length_b [9.3266] _cell_length_c [6.9023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Dy5TmMg3] _chemical_formula_sum '[Dy10 Tm2 Mg6]' _cell_volume [519.9586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 6 0.0000 0.3317 0.2500 1 Dy Dy1 4 0.3333 0.6667 0.0000 1 Tm Tm2 2 0.0000 0.0000 0.0000 1 Mg Mg3 6 0.0000 0.3333 0.7500 1 ]
agm001569109
BeBi2CaOs
data_[Ca1Be1Bi2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1865] _cell_length_b [5.1865] _cell_length_c [4.2924] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaBeBi2Os] _chemical_formula_sum '[Ca1 Be1 Bi2 Os1]' _cell_volume [115.4644] _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 Be Be1 1 0.0000 0.0000 0.0000 1 Bi Bi2 2 0.0000 0.5000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
agm001390466
AcCeHgSc
data_[Ac4Ce4Sc4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7128] _cell_length_b [7.7128] _cell_length_c [7.7128] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcCeScHg] _chemical_formula_sum '[Ac4 Ce4 Sc4 Hg4]' _cell_volume [458.8086] _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 0.2500 0.2500 0.2500 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 Sc Sc2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.2500 0.2500 0.7500 1 ]
oqmd-8896460
AuPbS3Yb
data_[Yb2Pb2Au2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6021] _cell_length_b [3.8061] _cell_length_c [10.5401] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YbPbAuS3] _chemical_formula_sum '[Yb2 Pb2 Au2 S6]' _cell_volume [299.1850] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.3105 0.7500 0.3690 1 Pb Pb1 2 0.2761 0.2500 0.7880 1 Au Au2 2 0.1884 0.2500 0.1244 1 S S3 2 0.0366 0.2500 0.3002 1 S S4 2 0.3287 0.7500 0.0443 1 S S5 2 0.4197 0.7500 0.6331 1 ]
agm001639614
HLi2MnRh
data_[Li2Mn1H1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7224] _cell_length_b [3.7224] _cell_length_c [3.9506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2MnHRh] _chemical_formula_sum '[Li2 Mn1 H1 Rh1]' _cell_volume [54.7407] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Mn Mn1 1 0.0000 0.0000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
agm002043120
C2ReRu
data_[Re1Ru1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.7803] _cell_length_b [2.9137] _cell_length_c [4.9884] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReRuC2] _chemical_formula_sum '[Re1 Ru1 C2]' _cell_volume [40.4115] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.5000 0.6755 1 Ru Ru1 1 0.0000 0.0000 0.1745 1 C C2 1 0.5000 0.0000 0.5158 1 C C3 1 0.5000 0.5000 0.0009 1 ]
agm005417066
Mg4Tc
data_[Mg8Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7412] _cell_length_b [3.7412] _cell_length_c [15.1778] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mg4Tc] _chemical_formula_sum '[Mg8 Tc2]' _cell_volume [212.4319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.4126 1 Mg Mg1 4 0.0000 0.5000 0.2500 1 Tc Tc2 2 0.0000 0.0000 0.0000 1 ]
agm003477048
HgIn5Tl2
data_[Tl2In5Hg1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.9405] _cell_length_b [6.9405] _cell_length_c [5.5322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2In5Hg] _chemical_formula_sum '[Tl2 In5 Hg1]' _cell_volume [266.4864] _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 [ Tl Tl0 2 0.0000 0.5000 0.5000 1 In In1 4 0.2882 0.2882 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
agm004730110
CePr3S8Sm4
data_[Ce3Pr9Sm12S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.0845] _cell_length_b [8.0845] _cell_length_c [19.8832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CePr3(SmS2)4] _chemical_formula_sum '[Ce3 Pr9 Sm12 S24]' _cell_volume [1125.4370] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.5000 1 Pr Pr1 9 0.0000 0.5000 0.5000 1 Sm Sm2 9 0.0000 0.5000 0.0000 1 Sm Sm3 3 -0.0000 -0.0000 0.0000 1 S S4 18 0.0038 0.5019 0.2519 1 S S5 6 0.0000 0.0000 0.2530 1 ]
agm002255582
B2CZn2Zr
data_[Zr2Zn4B4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5011] _cell_length_b [3.5011] _cell_length_c [11.4657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrZn2B2C] _chemical_formula_sum '[Zr2 Zn4 B4 C2]' _cell_volume [140.5420] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 B B2 4 0.0000 0.0000 0.1283 1 C C3 2 0.0000 0.0000 0.0000 1 ]
agm005671710
N2PuY
data_[Y2Pu2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.4350] _cell_length_b [3.4350] _cell_length_c [11.6483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YPuN2] _chemical_formula_sum '[Y2 Pu2 N4]' _cell_volume [119.0293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Pu Pu1 2 0.3333 0.6667 0.7500 1 N N2 4 0.3333 0.6667 0.3765 1 ]
agm001137394
Ca2ClGa
data_[Ca2Ga1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5160] _cell_length_b [3.5160] _cell_length_c [8.1293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2GaCl] _chemical_formula_sum '[Ca2 Ga1 Cl1]' _cell_volume [100.4972] _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 2 0.0000 0.0000 0.2338 1 Ga Ga1 1 0.5000 0.5000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm003412921
Ce2IrNi3
data_[Ce2Ni3Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6833] _cell_length_b [4.4083] _cell_length_c [6.8033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ce2Ni3Ir] _chemical_formula_sum '[Ce2 Ni3 Ir1]' _cell_volume [110.4644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.4991 1 Ce Ce1 1 0.0000 0.5000 0.0046 1 Ni Ni2 1 0.5000 0.0000 0.1630 1 Ni Ni3 1 0.5000 0.0000 0.8150 1 Ni Ni4 1 0.5000 0.5000 0.6888 1 Ir Ir5 1 0.5000 0.5000 0.3295 1 ]
agm003397621
Pa2S2Se
data_[Pa4Se2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9142] _cell_length_b [5.3681] _cell_length_c [12.3637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pa2SeS2] _chemical_formula_sum '[Pa4 Se2 S4]' _cell_volume [259.7852] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 4 0.0000 0.5000 0.3312 1 Se Se1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.3275 1 ]
agm004900401
CdNd2O8Pu
data_[Nd2Pu1Cd1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.1971] _cell_length_b [7.7339] _cell_length_c [5.4256] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4584] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Nd2PuCdO8] _chemical_formula_sum '[Nd2 Pu1 Cd1 O8]' _cell_volume [174.6216] _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 2 0.5000 0.2549 0.5000 1 Pu Pu1 1 0.0000 0.0000 0.0000 1 Cd Cd2 1 0.0000 0.5000 0.0000 1 O O3 4 0.0618 0.1981 0.7658 1 O O4 2 0.4138 0.5000 0.2563 1 O O5 2 0.4216 0.0000 0.2179 1 ]
mp-759661
FFeLi7O5
data_[Li14Fe2O10F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5280] _cell_length_b [5.5293] _cell_length_c [10.8812] _cell_angle_alpha [87.5054] _cell_angle_beta [87.3013] _cell_angle_gamma [61.5093] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li7FeO5F] _chemical_formula_sum '[Li14 Fe2 O10 F2]' _cell_volume [291.9068] _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 1 0.0024 0.3465 0.2643 1 Li Li1 1 0.2608 0.6929 0.2717 1 Li Li2 1 0.3112 0.3480 0.9290 1 Li Li3 1 0.3495 0.3100 0.4127 1 Li Li4 1 0.3604 0.9772 0.7633 1 Li Li5 1 0.3625 0.0356 0.1299 1 Li Li6 1 0.4008 0.6250 0.6334 1 Li Li7 1 0.6097 0.3913 0.1294 1 Li Li8 1 0.6513 0.6706 0.4295 1 Li Li9 1 0.6713 0.6498 0.9114 1 Li Li10 1 0.7012 0.0064 0.2612 1 Li Li11 1 0.7139 0.2806 0.7745 1 Li Li12 1 0.9623 0.7256 0.7583 1 Li Li13 1 0.9975 0.3823 0.6277 1 Fe Fe14 1 0.0002 0.9867 0.0024 1 Fe Fe15 1 0.9907 0.9943 0.5028 1 O O16 1 0.0445 0.9987 0.6708 1 O O17 1 0.2966 0.6722 0.4595 1 O O18 1 0.3259 0.9796 0.9543 1 O O19 1 0.3529 0.3246 0.2267 1 O O20 1 0.6778 0.2920 0.9566 1 O O21 1 0.6831 0.6310 0.7250 1 O O22 1 0.7111 0.9843 0.4329 1 O O23 1 0.9753 0.3221 0.4522 1 O O24 1 0.9950 0.7060 0.9307 1 O O25 1 0.9974 0.0450 0.1702 1 F F26 1 0.3239 0.3499 0.7239 1 F F27 1 0.6300 0.6859 0.2225 1 ]
agm002953722
Al2BiGe2
data_[Al4Ge4Bi2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.1219] _cell_length_b [8.1219] _cell_length_c [3.1293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Al2Ge2Bi] _chemical_formula_sum '[Al4 Ge4 Bi2]' _cell_volume [206.4258] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.1399 0.3601 0.0000 1 Ge Ge1 4 0.1519 0.6519 0.5000 1 Bi Bi2 2 0.0000 0.0000 0.0000 1 ]
agm004809101
DyIn4NdTb2
data_[Tb6Nd3Dy3In12] 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 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3618] _cell_length_b [5.3618] _cell_length_c [26.3313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2NdDyIn4] _chemical_formula_sum '[Tb6 Nd3 Dy3 In12]' _cell_volume [655.5752] _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 6 0.0000 0.0000 0.2496 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Dy Dy2 3 -0.0000 -0.0000 0.5000 1 In In3 6 0.0000 0.0000 0.1263 1 In In4 6 0.0000 0.0000 0.3763 1 ]
agm005612557
Dy2Er3Tm7
data_[Dy2Er3Tm7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.2179] _cell_length_b [3.4629] _cell_length_c [17.1279] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2549] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Dy2Er3Tm7] _chemical_formula_sum '[Dy2 Er3 Tm7]' _cell_volume [366.5980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0624 0.5000 0.6740 1 Er Er1 2 0.4484 0.0000 0.3428 1 Er Er2 1 0.5000 0.5000 0.0000 1 Tm Tm3 2 0.2250 0.5000 0.1671 1 Tm Tm4 2 0.2550 0.5000 0.4987 1 Tm Tm5 2 0.2752 0.0000 0.8353 1 Tm Tm6 1 0.0000 0.0000 0.0000 1 ]
oqmd-8129902
RbS4Sb2
data_[Rb2Sb4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.5367] _cell_length_b [6.7747] _cell_length_c [9.4732] _cell_angle_alpha [80.6574] _cell_angle_beta [87.7072] _cell_angle_gamma [75.5699] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb(SbS2)2] _chemical_formula_sum '[Rb2 Sb4 S8]' _cell_volume [400.8905] _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 0.3115 0.8291 0.9277 1 Sb Sb1 2 0.0855 0.4001 0.3246 1 Sb Sb2 2 0.3457 0.8156 0.4498 1 S S3 2 0.0911 0.4264 0.9212 1 S S4 2 0.1950 0.0697 0.2283 1 S S5 2 0.2926 0.1527 0.5990 1 S S6 2 0.4134 0.5206 0.2791 1 ]
agm2000138229
Te3TiV
data_[Ti2V2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [6.8413] _cell_length_b [6.8413] _cell_length_c [18.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [TiVTe3] _chemical_formula_sum '[Ti2 V2 Te6]' _cell_volume [753.7633] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.3333 0.6667 0.5000 1 V V1 2 0.0000 0.0000 0.4472 1 Te Te2 6 0.0000 0.3666 0.4033 1 ]
agm005437383
Al4CoLi
data_[Li4Al16Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2416] _cell_length_b [7.2416] _cell_length_c [7.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAl4Co] _chemical_formula_sum '[Li4 Al16 Co4]' _cell_volume [379.7521] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Al Al1 16 0.1246 0.1246 0.6246 1 Co Co2 4 0.2500 0.2500 0.2500 1 ]
agm005173421
Bi5Ce2TmY
data_[Ce2Y1Tm1Bi5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4138] _cell_length_b [5.4138] _cell_length_c [11.8167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce2YTmBi5] _chemical_formula_sum '[Ce2 Y1 Tm1 Bi5]' _cell_volume [346.3398] _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 0.5000 0.5000 0.2835 1 Y Y1 1 0.0000 0.0000 0.0000 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Bi Bi3 2 0.0000 0.0000 0.2476 1 Bi Bi4 2 0.0000 0.5000 0.5000 1 Bi Bi5 1 0.5000 0.5000 0.0000 1 ]
agm001180107
MnTbZn4
data_[Tb4Mn4Zn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3623] _cell_length_b [7.3623] _cell_length_c [7.3623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbMnZn4] _chemical_formula_sum '[Tb4 Mn4 Zn16]' _cell_volume [399.0602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Zn Zn2 16 0.1261 0.1261 0.6261 1 ]
agm001424235
HfInOs2Se
data_[Hf1In1Os2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5886] _cell_length_b [4.5886] _cell_length_c [5.1847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfInOs2Se] _chemical_formula_sum '[Hf1 In1 Os2 Se1]' _cell_volume [109.1677] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.0000 1 ]
agm003014472
PbSc2Ta2
data_[Sc4Ta4Pb2] 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 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4485] _cell_length_b [7.4485] _cell_length_c [3.9973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Ta2Pb] _chemical_formula_sum '[Sc4 Ta4 Pb2]' _cell_volume [221.7722] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1680 0.6680 0.5000 1 Ta Ta1 4 0.1243 0.3757 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm005473569
CTe5
data_[Te5C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1819] _cell_length_b [3.1819] _cell_length_c [16.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Te5C] _chemical_formula_sum '[Te5 C1]' _cell_volume [170.4105] _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 [ Te Te0 2 0.0000 0.0000 0.0837 1 Te Te1 2 0.5000 0.5000 0.2600 1 Te Te2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.0000 1 ]
agm005629005
AcSm6Tb2
data_[Ac2Tb4Sm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.9523] _cell_length_b [3.6714] _cell_length_c [8.9360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4517] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac(TbSm3)2] _chemical_formula_sum '[Ac2 Tb4 Sm12]' _cell_volume [621.7683] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0563 0.5000 0.3400 1 Ac Ac1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.1117 0.0000 0.6642 1 Sm Sm3 4 0.1696 0.5000 0.9994 1 Sm Sm4 4 0.2215 0.0000 0.3362 1 ]
agm003945670
AgOsPb
data_[Ag1Os1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.7743] _cell_length_b [4.7743] _cell_length_c [2.9335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [AgOsPb] _chemical_formula_sum '[Ag1 Os1 Pb1]' _cell_volume [57.9098] _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 [ Ag Ag0 1 0.6667 0.3333 0.0000 1 Os Os1 1 0.3333 0.6667 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
agm003775334
AcPm6Tm
data_[Ac1Pm6Tm1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1944] _cell_length_b [5.1944] _cell_length_c [10.3682] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcPm6Tm] _chemical_formula_sum '[Ac1 Pm6 Tm1]' _cell_volume [279.7512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.5000 0.2588 1 Pm Pm2 1 0.5000 0.5000 0.0000 1 Pm Pm3 1 0.5000 0.5000 0.5000 1 Tm Tm4 1 0.0000 0.0000 0.5000 1 ]
agm005650970
Sc4Sm2Tb3
data_[Tb6Sm4Sc8] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.6084] _cell_length_b [4.8456] _cell_length_c [7.6927] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9809] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3(SmSc2)2] _chemical_formula_sum '[Tb6 Sm4 Sc8]' _cell_volume [517.9416] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0516 0.5000 0.3305 1 Tb Tb1 2 0.0000 0.0000 0.0000 1 Sm Sm2 4 0.2248 0.0000 0.3285 1 Sc Sc3 4 0.1116 0.0000 0.6716 1 Sc Sc4 4 0.1700 0.5000 0.9991 1 ]
oqmd-5796260
Mg12Sm
data_[Sm2Mg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.2617] _cell_length_b [10.2617] _cell_length_c [5.9082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [SmMg12] _chemical_formula_sum '[Sm2 Mg24]' _cell_volume [622.1498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Mg Mg1 8 0.0000 0.2118 0.5000 1 Mg Mg2 8 0.0000 0.3514 0.0000 1 Mg Mg3 8 0.2500 0.2500 0.2500 1 ]
agm001988058
PmPuSc2
data_[Pm3Pu3Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2707] _cell_length_b [3.2707] _cell_length_c [35.0367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmPuSc2] _chemical_formula_sum '[Pm3 Pu3 Sc6]' _cell_volume [324.5817] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 3 0.0000 0.0000 0.0000 1 Pu Pu1 3 -0.0000 -0.0000 0.5000 1 Sc Sc2 6 0.0000 0.0000 0.0926 1 ]
agm001480109
HgIrO2Tc
data_[Tc1Hg1Ir1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0094] _cell_length_b [4.0094] _cell_length_c [5.3328] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcHgIrO2] _chemical_formula_sum '[Tc1 Hg1 Ir1 O2]' _cell_volume [85.7252] _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 [ Tc Tc0 1 0.5000 0.5000 0.5000 1 Hg Hg1 1 0.0000 0.0000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm2000050986
As9V11
data_[V11As9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.1967] _cell_length_b [8.7622] _cell_length_c [20.1428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [109.2179] _symmetry_Int_Tables_number [1] _chemical_formula_structural [V11As9] _chemical_formula_sum '[V11 As9]' _cell_volume [1032.7380] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.1450 0.7748 0.5120 1 V V1 1 0.2348 0.5043 0.5312 1 V V2 1 0.3384 0.2232 0.5234 1 V V3 1 0.4392 0.6759 0.4391 1 V V4 1 0.4670 0.4721 0.6163 1 V V5 1 0.5414 0.9811 0.5395 1 V V6 1 0.5548 0.3552 0.4232 1 V V7 1 0.6725 0.7369 0.5419 1 V V8 1 0.7371 0.4776 0.5253 1 V V9 1 0.8528 0.2401 0.5045 1 V V10 1 0.9625 0.5241 0.6161 1 As As11 1 0.1803 0.7827 0.3724 1 As As12 1 0.1837 0.3818 0.4193 1 As As13 1 0.3537 0.7353 0.6218 1 As As14 1 0.3678 0.0437 0.4302 1 As As15 1 0.6344 0.2431 0.6138 1 As As16 1 0.7299 0.9644 0.4296 1 As As17 1 0.8102 0.6394 0.4236 1 As As18 1 0.8169 0.2436 0.3665 1 As As19 1 0.9776 0.0007 0.5503 1 ]
agm003650546
Pa5PuTc4
data_[Pu1Pa5Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4086] _cell_length_b [3.4086] _cell_length_c [18.0032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PuPa5Tc4] _chemical_formula_sum '[Pu1 Pa5 Tc4]' _cell_volume [209.1676] _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 [ Pu Pu0 1 0.0000 0.0000 0.0000 1 Pa Pa1 2 0.5000 0.5000 0.1110 1 Pa Pa2 2 0.5000 0.5000 0.3068 1 Pa Pa3 1 0.5000 0.5000 0.5000 1 Tc Tc4 2 0.0000 0.0000 0.2007 1 Tc Tc5 2 0.0000 0.0000 0.4042 1 ]
agm005699442
NiTbZn11
data_[Tb2Zn22Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0669] _cell_length_b [12.5900] _cell_length_c [6.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [111.6887] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbZn11Ni] _chemical_formula_sum '[Tb2 Zn22 Ni2]' _cell_volume [401.0905] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Zn Zn1 8 0.1034 0.3933 0.2204 1 Zn Zn2 8 0.1938 0.1721 0.3585 1 Zn Zn3 4 0.2500 0.2500 0.0000 1 Zn Zn4 2 0.0000 0.0000 0.5000 1 Ni Ni5 2 0.0000 0.5000 0.5000 1 ]
agm004885537
Be2F8KMo
data_[K3Be6Mo3F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.9585] _cell_length_b [4.9585] _cell_length_c [23.6452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [KBe2MoF8] _chemical_formula_sum '[K3 Be6 Mo3 F24]' _cell_volume [503.4708] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 -0.0000 0.0000 0.5000 1 Be Be1 6 0.0000 0.0000 0.2547 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 F F3 18 0.0185 0.7119 0.7200 1 F F4 6 0.0000 0.0000 0.1919 1 ]
agm002935026
NaSb2Tc2
data_[Na2Tc4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tc 1.9000 1.3500 0.7417 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8701] _cell_length_b [3.8701] _cell_length_c [15.9561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Na(TcSb)2] _chemical_formula_sum '[Na2 Tc4 Sb4]' _cell_volume [238.9899] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tc Tc1 4 0.0000 0.5000 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.3695 1 ]
agm003969287
Cl2HgSe
data_[Hg1Se1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.6881] _cell_length_b [4.6881] _cell_length_c [5.1086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HgSeCl2] _chemical_formula_sum '[Hg1 Se1 Cl2]' _cell_volume [112.2772] _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 [ Hg Hg0 1 0.0000 0.0000 0.6153 1 Se Se1 1 0.5000 0.5000 0.5957 1 Cl Cl2 1 0.0000 0.0000 0.1146 1 Cl Cl3 1 0.5000 0.5000 0.1744 1 ]
agm004262942
InMnW2
data_[Mn1In1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7553] _cell_length_b [4.4097] _cell_length_c [5.5106] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0542] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MnInW2] _chemical_formula_sum '[Mn1 In1 W2]' _cell_volume [64.9511] _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 In In1 1 0.5000 0.5000 0.0000 1 W W2 2 0.0314 0.0000 0.2681 1 ]
agm005459729
KLaSc4
data_[K4La4Sc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.2206] _cell_length_b [9.2206] _cell_length_c [9.2206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KLaSc4] _chemical_formula_sum '[K4 La4 Sc16]' _cell_volume [783.9249] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Sc Sc2 16 0.1286 0.1286 0.6286 1 ]
agm001381669
LiOsPaPb
data_[Li4Pa4Os4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7965] _cell_length_b [6.7965] _cell_length_c [6.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPaOsPb] _chemical_formula_sum '[Li4 Pa4 Os4 Pb4]' _cell_volume [313.9416] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Os Os2 4 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm001282590
GaHo3
data_[Ho6Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.6721] _cell_length_b [5.2041] _cell_length_c [11.2996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho3Ga] _chemical_formula_sum '[Ho6 Ga2]' _cell_volume [215.9314] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.5000 0.2879 1 Ho Ho1 2 0.0000 0.0000 0.5000 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 ]
agm002737093
CuSi2Te
data_[Cu4Si8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6374] _cell_length_b [6.6374] _cell_length_c [6.6374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CuSi2Te] _chemical_formula_sum '[Cu4 Si8 Te4]' _cell_volume [292.4162] _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 [ Si Si0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
agm004824649
CaPbSe4Sr2
data_[Sr2Ca1Pb1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5843] _cell_length_b [4.3822] _cell_length_c [7.6224] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Sr2CaPbSe4] _chemical_formula_sum '[Sr2 Ca1 Pb1 Se4]' _cell_volume [238.8587] _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 0.0000 0.5000 1 Sr Sr1 1 0.5000 0.5000 0.0000 1 Ca Ca2 1 0.0000 0.5000 0.5000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2413 0.0000 0.7413 1 Se Se5 2 0.2459 0.5000 0.2556 1 ]
agm005037946
N3PmPuTh
data_[Pm2Pu2Th2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.1990] _cell_length_b [3.4904] _cell_length_c [8.8257] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4429] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [PmPuThN3] _chemical_formula_sum '[Pm2 Pu2 Th2 N6]' _cell_volume [220.3645] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.1059 0.2500 0.8448 1 Pu Pu1 2 0.1916 0.2500 0.4538 1 Th Th2 2 0.3991 0.7500 0.1531 1 N N3 2 0.1128 0.7500 0.5974 1 N N4 2 0.1555 0.2500 0.1393 1 N N5 2 0.3709 0.7500 0.8983 1 ]
agm001527440
AuNiRe2Zn
data_[Zn1Re2Ni1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5315] _cell_length_b [4.5315] _cell_length_c [4.5591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnRe2NiAu] _chemical_formula_sum '[Zn1 Re2 Ni1 Au1]' _cell_volume [93.6185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm005037761
N3NpSrTc
data_[Sr2Np2Tc2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Np 1.3600 1.7500 1.0000 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.6042] _cell_length_b [3.3718] _cell_length_c [7.8030] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2795] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrNpTcN3] _chemical_formula_sum '[Sr2 Np2 Tc2 N6]' _cell_volume [195.4947] _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 2 0.1847 0.7500 0.2060 1 Np Np1 2 0.3489 0.2500 0.8377 1 Tc Tc2 2 0.0972 0.7500 0.5931 1 N N3 2 0.1488 0.7500 0.8575 1 N N4 2 0.1873 0.2500 0.4686 1 N N5 2 0.4474 0.2500 0.1231 1 ]
agm006011917
AuHo8Pt2
data_[Ho16Pt4Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.4796] _cell_length_b [13.0376] _cell_length_c [5.6942] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2721] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ho8Pt2Au] _chemical_formula_sum '[Ho16 Pt4 Au2]' _cell_volume [601.1297] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0023 0.2275 0.9917 1 Ho Ho1 4 0.2113 0.1273 0.5797 1 Ho Ho2 4 0.2952 0.3725 0.3919 1 Ho Ho3 2 0.1315 0.5000 0.8063 1 Ho Ho4 2 0.3753 0.0000 0.1757 1 Pt Pt5 4 0.0036 0.3050 0.4917 1 Au Au6 2 0.0022 0.0000 0.1078 1 ]
agm001204085
Au2DyEr
data_[Dy1Er1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0865] _cell_length_b [5.0865] _cell_length_c [3.5586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyErAu2] _chemical_formula_sum '[Dy1 Er1 Au2]' _cell_volume [92.0693] _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 0.5000 0.5000 0.5000 1 Er Er1 1 0.0000 0.0000 0.5000 1 Au Au2 2 0.0000 0.5000 0.0000 1 ]
mp-21403
CoCuO7P2
data_[Co1Cu1P2O7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.6036] _cell_length_b [5.3326] _cell_length_c [5.4315] _cell_angle_alpha [101.1806] _cell_angle_beta [101.1479] _cell_angle_gamma [101.1646] _symmetry_Int_Tables_number [1] _chemical_formula_structural [CoCuP2O7] _chemical_formula_sum '[Co1 Cu1 P2 O7]' _cell_volume [124.5840] _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 0.2620 0.7290 0.9130 1 Cu Cu1 1 0.2689 0.0920 0.5206 1 P P2 1 0.6863 0.5969 0.4152 1 P P3 1 0.8693 0.1894 0.0042 1 O O4 1 0.0450 0.3514 0.8565 1 O O5 1 0.0598 0.0212 0.1379 1 O O6 1 0.4992 0.4555 0.5753 1 O O7 1 0.5105 0.7478 0.2573 1 O O8 1 0.5573 0.0235 0.8303 1 O O9 1 0.7906 0.3738 0.2368 1 O O10 1 0.9910 0.7832 0.5857 1 ]
agm002490879
H3HgTe
data_[Hg1Te1H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0406] _cell_length_b [4.0406] _cell_length_c [4.0406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgTeH3] _chemical_formula_sum '[Hg1 Te1 H3]' _cell_volume [65.9687] _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 [ Hg Hg0 1 0.0000 0.0000 0.0000 1 Te Te1 1 0.5000 0.5000 0.5000 1 H H2 3 0.0000 0.0000 0.5000 1 ]
agm004972592
Ac2CLiO6
data_[Li2Ac4C2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.3132] _cell_length_b [4.9523] _cell_length_c [11.9426] _cell_angle_alpha [90.0000] _cell_angle_beta [125.9846] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiAc2CO6] _chemical_formula_sum '[Li2 Ac4 C2 O12]' _cell_volume [349.9893] _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 0.5000 0.0000 0.0000 1 Ac Ac1 4 0.3404 0.5120 0.7823 1 C C2 2 0.0000 0.0000 0.5000 1 O O3 4 0.0333 0.7299 0.9929 1 O O4 4 0.3578 0.1425 0.4835 1 O O5 4 0.3961 0.0184 0.7773 1 ]
agm003634220
Cs2HgSn
data_[Cs4Sn2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [5.1324] _cell_length_b [6.8325] _cell_length_c [11.0697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Cs2SnHg] _chemical_formula_sum '[Cs4 Sn2 Hg2]' _cell_volume [388.1783] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0000 0.9750 1 Cs Cs1 2 0.0000 0.5000 0.7902 1 Sn Sn2 2 0.0000 0.5000 0.1861 1 Hg Hg3 2 0.0000 0.0000 0.5865 1 ]
agm005213519
CaPSSm
data_[Ca3Sm3P3S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1010] _cell_length_b [4.1010] _cell_length_c [20.0831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [CaSmPS] _chemical_formula_sum '[Ca3 Sm3 P3 S3]' _cell_volume [292.5052] _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 0.7484 1 Sm Sm1 3 0.0000 0.0000 0.2537 1 P P2 3 0.0000 0.0000 0.9971 1 S S3 3 0.0000 0.0000 0.5008 1 ]
agm003155492
AgVZn
data_[V2Zn2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [2.7733] _cell_length_b [2.7733] _cell_length_c [11.8081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [VZnAg] _chemical_formula_sum '[V2 Zn2 Ag2]' _cell_volume [90.8191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 2 0.0000 0.0000 0.0080 1 Zn Zn1 2 0.0000 0.0000 0.6605 1 Ag Ag2 2 0.0000 0.0000 0.3315 1 ]
agm004220200
Li2ReW
data_[Li4Re2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.8485] _cell_length_b [4.3891] _cell_length_c [9.7266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2ReW] _chemical_formula_sum '[Li4 Re2 W2]' _cell_volume [121.6072] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2578 1 Re Re1 2 0.0000 0.5000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 ]
agm003574388
Sc3Sm6Y
data_[Sm24Y4Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.5105] _cell_length_b [20.8030] _cell_length_c [6.2829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Sm6YSc3] _chemical_formula_sum '[Sm24 Y4 Sc12]' _cell_volume [1243.0536] _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 0.1757 0.2811 0.1776 1 Sm Sm1 8 0.1788 0.4429 0.9146 1 Sm Sm2 4 0.0000 0.0143 0.7248 1 Sm Sm3 4 0.0000 0.3035 0.6973 1 Y Y4 4 0.0000 0.1545 0.4895 1 Sc Sc5 8 0.1678 0.8740 0.5116 1 Sc Sc6 4 0.0000 0.4175 0.3955 1 ]
agm003871755
Cd2SbSe
data_[Cd2Sb1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6614] _cell_length_b [4.6104] _cell_length_c [6.0634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cd2SbSe] _chemical_formula_sum '[Cd2 Sb1 Se1]' _cell_volume [102.3539] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Cd Cd1 1 0.5000 0.5000 0.0000 1 Sb Sb2 1 0.5000 0.0000 0.5000 1 Se Se3 1 0.0000 0.5000 0.5000 1 ]
agm002198591
AsAuDy
data_[Dy2As2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3950] _cell_length_b [4.3950] _cell_length_c [7.7860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [DyAsAu] _chemical_formula_sum '[Dy2 As2 Au2]' _cell_volume [130.2452] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.2500 1 Au Au2 2 0.3333 0.6667 0.7500 1 ]
oqmd-6190809
B2NdPd2PrPt6
data_[Pr1Nd1B2Pd2Pt6] 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 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5033] _cell_length_b [5.5033] _cell_length_c [7.7013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PrNdB2(PdPt3)2] _chemical_formula_sum '[Pr1 Nd1 B2 Pd2 Pt6]' _cell_volume [201.9953] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.0000 0.0000 0.5000 1 Nd Nd1 1 0.0000 0.0000 0.0000 1 B B2 2 0.3333 0.6667 0.5000 1 Pd Pd3 2 0.3333 0.6667 0.0000 1 Pt Pt4 6 0.0000 0.5000 0.3011 1 ]
oqmd-7362585
BSmV
data_[Sm4V4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9103] _cell_length_b [5.9103] _cell_length_c [5.9103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmVB] _chemical_formula_sum '[Sm4 V4 B4]' _cell_volume [206.4597] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.2500 0.2500 0.7500 1 V V1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
agm003638886
Au4Cd5Pt
data_[Cd5Pt1Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3906] _cell_length_b [3.3906] _cell_length_c [16.6360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd5PtAu4] _chemical_formula_sum '[Cd5 Pt1 Au4]' _cell_volume [191.2546] _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 2 0.5000 0.5000 0.0934 1 Cd Cd1 2 0.5000 0.5000 0.2960 1 Cd Cd2 1 0.5000 0.5000 0.5000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 Au Au4 2 0.0000 0.0000 0.1942 1 Au Au5 2 0.0000 0.0000 0.3984 1 ]
agm002488345
F3HSi
data_[Si1H1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8522] _cell_length_b [3.8522] _cell_length_c [3.8522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiHF3] _chemical_formula_sum '[Si1 H1 F3]' _cell_volume [57.1646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1 H H1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
agm001491754
HfScSiTa2
data_[Hf1Sc1Ta2Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7330] _cell_length_b [4.7330] _cell_length_c [4.8930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfScTa2Si] _chemical_formula_sum '[Hf1 Sc1 Ta2 Si1]' _cell_volume [109.6097] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Ta Ta2 2 0.0000 0.5000 0.0000 1 Si Si3 1 0.0000 0.0000 0.0000 1 ]
agm003705153
NiPt3Rh
data_[Ni4Pt12Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9856] _cell_length_b [13.6090] _cell_length_c [5.4182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NiPt3Rh] _chemical_formula_sum '[Ni4 Pt12 Rh4]' _cell_volume [293.8829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.3124 0.7500 1 Pt Pt1 8 0.0000 0.1041 0.0024 1 Pt Pt2 4 0.0000 0.2977 0.2500 1 Rh Rh3 4 0.0000 0.4997 0.2500 1 ]
agm004914491
Au2CoLa8Rh
data_[La8Co1Rh1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.4515] _cell_length_b [8.5559] _cell_length_c [7.7827] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6121] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [La8CoRhAu2] _chemical_formula_sum '[La8 Co1 Rh1 Au2]' _cell_volume [396.5677] _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 4 0.2579 0.2435 0.2316 1 La La1 2 0.2418 0.0000 0.7893 1 La La2 2 0.2540 0.5000 0.7764 1 Co Co3 1 0.0000 0.0000 0.0000 1 Rh Rh4 1 0.0000 0.5000 0.0000 1 Au Au5 2 0.0000 0.2487 0.5000 1 ]
agm005081404
IO6PaPd
data_[Pa2Pd2I2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Pd 2.2000 1.4000 0.8462 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7177] _cell_length_b [5.7177] _cell_length_c [9.1433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [PaPdIO6] _chemical_formula_sum '[Pa2 Pd2 I2 O12]' _cell_volume [258.8677] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.3333 0.6667 0.2500 1 Pd Pd1 2 0.0000 0.0000 0.0000 1 I I2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0092 0.3511 0.6314 1 ]
agm004855500
ScTb2Tm4Y
data_[Tb2Y1Tm4Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9394] _cell_length_b [4.9394] _cell_length_c [9.8428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tb2YTm4Sc] _chemical_formula_sum '[Tb2 Y1 Tm4 Sc1]' _cell_volume [240.1403] _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 0.0000 0.0000 0.5000 1 Tb Tb1 1 0.5000 0.5000 0.0000 1 Y Y2 1 0.0000 0.0000 0.0000 1 Tm Tm3 4 0.0000 0.5000 0.2555 1 Sc Sc4 1 0.5000 0.5000 0.5000 1 ]
agm001725267
BN2OOs
data_[B1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 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 [3.4036] _cell_length_b [3.4036] _cell_length_c [3.3490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BOsN2O] _chemical_formula_sum '[B1 Os1 N2 O1]' _cell_volume [38.7962] _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 [ B B0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm005941098
AuGa3Pm3
data_[Pm12Ga12Au4] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9548] _cell_length_b [4.5032] _cell_length_c [14.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7888] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Ga3Au] _chemical_formula_sum '[Pm12 Ga12 Au4]' _cell_volume [681.6772] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0399 0.5000 0.3808 1 Pm Pm1 4 0.1065 0.5000 0.9259 1 Pm Pm2 4 0.2408 0.5000 0.2287 1 Ga Ga3 4 0.0273 0.0000 0.2261 1 Ga Ga4 4 0.1071 0.0000 0.0765 1 Ga Ga5 4 0.1279 0.0000 0.5399 1 Au Au6 4 0.2497 0.0000 0.3890 1 ]
agm005797900
Pd2PtTb6
data_[Tb24Pd8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.5844] _cell_length_b [9.6899] _cell_length_c [9.8782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb6Pd2Pt] _chemical_formula_sum '[Tb24 Pd8 Pt4]' _cell_volume [917.4087] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.1842 0.2537 1 Tb Tb1 8 0.2033 0.5000 0.1681 1 Tb Tb2 8 0.2340 0.3271 0.5000 1 Pd Pd3 4 0.0000 0.3421 0.0000 1 Pd Pd4 4 0.0000 0.5000 0.3669 1 Pt Pt5 2 0.0000 0.0000 0.0000 1 Pt Pt6 2 0.0000 0.0000 0.5000 1 ]
agm003349424
Dy2Ho6Tm3
data_[Dy4Ho12Tm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6676] _cell_length_b [4.6676] _cell_length_c [32.8302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2(Ho2Tm)3] _chemical_formula_sum '[Dy4 Ho12 Tm6]' _cell_volume [715.2570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.4540 1 Ho Ho1 8 0.0000 0.5000 0.1217 1 Ho Ho2 4 0.0000 0.0000 0.3032 1 Tm Tm3 4 0.0000 0.0000 0.1998 1 Tm Tm4 2 0.0000 0.0000 0.0000 1 ]
agm005912883
BaPd2Si4
data_[Ba2Si8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.0407] _cell_length_b [7.0407] _cell_length_c [6.1229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(Si2Pd)2] _chemical_formula_sum '[Ba2 Si8 Pd4]' _cell_volume [303.5195] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.5000 1 Si Si1 8 0.0000 0.2388 0.0000 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
agm001809629
CrLiTi2
data_[Li1Ti2Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9949] _cell_length_b [2.9949] _cell_length_c [7.3413] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTi2Cr] _chemical_formula_sum '[Li1 Ti2 Cr1]' _cell_volume [65.8495] _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 Ti Ti1 2 0.0000 0.0000 0.1943 1 Cr Cr2 1 0.5000 0.5000 0.0000 1 ]
agm004383307
LaPSc
data_[La1Sc1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.4857] _cell_length_b [4.4857] _cell_length_c [4.2443] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaScP] _chemical_formula_sum '[La1 Sc1 P1]' _cell_volume [73.9593] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0119 1 Sc Sc1 1 0.3333 0.6667 0.5093 1 P P2 1 0.6667 0.3333 0.4789 1 ]
agm002833759
GeNbPt2
data_[Nb4Ge4Pt8] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.7120] _cell_length_b [5.7120] _cell_length_c [11.4866] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbGePt2] _chemical_formula_sum '[Nb4 Ge4 Pt8]' _cell_volume [374.7738] _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 Ge Ge1 4 0.0000 0.0000 0.5000 1 Pt Pt2 8 0.2340 0.2500 0.6250 1 ]
agm002667423
BrCu2Re
data_[Cu8Re4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Re 1.9000 1.3500 0.7125 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4138] _cell_length_b [6.4138] _cell_length_c [6.4138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu2ReBr] _chemical_formula_sum '[Cu8 Re4 Br4]' _cell_volume [263.8491] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm004890399
AgCu2F8Pd
data_[Cu4Ag2Pd2F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9977] _cell_length_b [6.7474] _cell_length_c [6.9319] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9967] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cu2AgPdF8] _chemical_formula_sum '[Cu4 Ag2 Pd2 F16]' _cell_volume [325.5088] _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 [ Cu Cu0 4 0.0034 0.5000 0.7543 1 Ag Ag1 2 0.0000 0.0000 0.5000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 F F3 8 0.0070 0.2124 0.2197 1 F F4 4 0.1801 0.5000 0.4704 1 F F5 4 0.2013 0.5000 0.9745 1 ]
agm2000131367
BiBr6Pb2
data_[Bi1Pb2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [7.9704] _cell_length_b [7.9704] _cell_length_c [18.0609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Bi(PbBr3)2] _chemical_formula_sum '[Bi1 Pb2 Br6]' _cell_volume [993.6467] _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 [ Bi Bi0 1 0.0000 0.0000 0.5000 1 Pb Pb1 2 0.3333 0.6667 0.5000 1 Br Br2 6 0.0000 0.3239 0.4153 1 ]
oqmd-4128421
GeY
data_[Y4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5379] _cell_length_b [6.5379] _cell_length_c [6.5379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YGe] _chemical_formula_sum '[Y4 Ge4]' _cell_volume [279.4507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.2500 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 ]
agm003768984
DyMgPr6
data_[Pr18Dy3Mg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.7860] _cell_length_b [9.7860] _cell_length_c [9.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pr6DyMg] _chemical_formula_sum '[Pr18 Dy3 Mg3]' _cell_volume [822.8531] _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 [ Pr Pr0 18 0.0221 0.2716 0.2157 1 Dy Dy1 3 0.0000 0.0000 0.5000 1 Mg Mg2 3 0.0000 0.0000 0.0000 1 ]
agm006187862
Ba4Ho
data_[Ba4Ho1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7370] _cell_length_b [6.7370] _cell_length_c [6.7370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba4Ho] _chemical_formula_sum '[Ba4 Ho1]' _cell_volume [305.7686] _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 3 0.0000 0.5000 0.5000 1 Ba Ba1 1 0.0000 0.0000 0.0000 1 Ho Ho2 1 0.5000 0.5000 0.5000 1 ]
oqmd-4799888
Al2NiSb
data_[Al8Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5312] _cell_length_b [6.5312] _cell_length_c [6.5312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Al2NiSb] _chemical_formula_sum '[Al8 Ni4 Sb4]' _cell_volume [278.6030] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Sb Sb3 4 0.0000 0.0000 0.5000 1 ]
agm001733744
CuN2SbSe
data_[Cu1Sb1Se1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9964] _cell_length_b [3.9964] _cell_length_c [4.9907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuSbSeN2] _chemical_formula_sum '[Cu1 Sb1 Se1 N2]' _cell_volume [79.7058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm004683020
AuNa3O8Rh3
data_[Na6Rh6Au2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.2735] _cell_length_b [6.2158] _cell_length_c [6.4175] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2747] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Rh3AuO8] _chemical_formula_sum '[Na6 Rh6 Au2 O16]' _cell_volume [371.6027] _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 0.2500 0.2500 0.5000 1 Na Na1 2 0.0000 0.0000 0.0000 1 Rh Rh2 4 0.2500 0.2500 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 Au Au4 2 0.0000 0.0000 0.5000 1 O O5 8 0.0284 0.2436 0.7389 1 O O6 4 0.2220 0.5000 0.1689 1 O O7 4 0.2280 0.5000 0.7580 1 ]
agm004862728
Bi4Ce2PuSc
data_[Ce2Pu1Sc1Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Sc 1.3600 1.6000 0.8850 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.7457] _cell_length_b [4.5200] _cell_length_c [7.8307] _cell_angle_alpha [90.0000] _cell_angle_beta [109.6034] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ce2PuScBi4] _chemical_formula_sum '[Ce2 Pu1 Sc1 Bi4]' _cell_volume [258.2673] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Ce Ce1 1 0.0000 0.5000 0.5000 1 Pu Pu2 1 0.5000 0.5000 0.0000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 Bi Bi4 2 0.2585 0.0000 0.7441 1 Bi Bi5 2 0.2642 0.5000 0.2633 1 ]
agm005636980
Dy3Pr8Th2
data_[Pr16Dy6Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.5525] _cell_length_b [21.0415] _cell_length_c [5.8089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Pr8Dy3Th2] _chemical_formula_sum '[Pr16 Dy6 Th4]' _cell_volume [923.1206] _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 8 0.2075 0.3943 0.5000 1 Pr Pr1 4 0.0000 0.1346 0.0000 1 Pr Pr2 4 0.0000 0.3260 0.0000 1 Dy Dy3 4 0.2224 0.5000 0.0000 1 Dy Dy4 2 0.0000 0.0000 0.5000 1 Th Th5 4 0.0000 0.2425 0.5000 1 ]
agm001040266
ClCsGa
data_[Cs4Ga4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.4243] _cell_length_b [17.6814] _cell_length_c [4.8767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CsGaCl] _chemical_formula_sum '[Cs4 Ga4 Cl4]' _cell_volume [467.7136] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.1404 0.2500 1 Ga Ga1 4 0.0000 0.4859 0.2500 1 Cl Cl2 4 0.0000 0.3428 0.2500 1 ]
agm002706852
AgN2Nb
data_[Nb4Ag4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6102] _cell_length_b [5.6102] _cell_length_c [5.6102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAgN2] _chemical_formula_sum '[Nb4 Ag4 N8]' _cell_volume [176.5814] _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 Ag Ag1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2500 0.2500 0.2500 1 ]
agm004460657
NiRu
data_[Ni8Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.2004] _cell_length_b [7.2004] _cell_length_c [7.2004] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [NiRu] _chemical_formula_sum '[Ni8 Ru8]' _cell_volume [373.3150] _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 [ Ni Ni0 8 0.1909 0.1909 0.1909 1 Ru Ru1 8 0.1314 0.8686 0.1314 1 ]
agm2000110892
AgBr2
data_[Ag1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.8391] _cell_length_b [3.8391] _cell_length_c [18.5237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [AgBr2] _chemical_formula_sum '[Ag1 Br2]' _cell_volume [273.0087] _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 [ Ag Ag0 1 0.0000 0.0000 0.5000 1 Br Br1 2 0.0000 0.5000 0.5951 1 ]
agm001546191
CrOsRb2Se
data_[Rb2Cr1Os1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 Os 2.2000 1.3000 0.6730 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.4833] _cell_length_b [6.4833] _cell_length_c [4.5335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2CrOsSe] _chemical_formula_sum '[Rb2 Cr1 Os1 Se1]' _cell_volume [190.5572] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]