c-bone/alldb_clean · Datasets at Hugging Face

Database stringclasses 6 values	Material ID stringlengths 4 12	Reduced Formula stringlengths 1 25	CIF stringlengths 759 8.78k
ALEX_SCAN	agm002224912	Na5Ga2	data_[Na15Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3219] _cell_length_b [5.3219] _cell_length_c [21.4895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na5Ga2] _chemical_formula_sum '[Na15 Ga6]' _cell_volume [527.0900] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.1446 1 Na Na1 6 0.0000 0.0000 0.2918 1 Na Na2 3 -0.0000 -0.0000 0.0000 1 Ga Ga3 6 0.0000 0.0000 0.4401 1 ]
ALEX_PBE	agm005844810	GeIF3	data_[Ge2I2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.0140] _cell_length_b [5.3522] _cell_length_c [6.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [GeIF3] _chemical_formula_sum '[Ge2 I2 F6]' _cell_volume [280.3983] _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 [ Ge Ge0 2 0.0000 0.8695 0.5686 1 I I1 2 0.0000 0.7180 0.9217 1 F F2 4 0.1707 0.7745 0.4224 1 F F3 2 0.0000 0.1928 0.5430 1 ]
ALEX_PBE	agm002027921	TiOsPb	data_[Ti2Os2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1732] _cell_length_b [3.1102] _cell_length_c [12.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TiOsPb] _chemical_formula_sum '[Ti2 Os2 Pb2]' _cell_volume [119.3706] _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 0.0000 0.0000 0.5347 1 Os Os1 2 0.5000 0.0000 0.9262 1 Pb Pb2 2 0.0000 0.0000 0.2558 1 ]
ALEX_PBE	agm005874469	Pr2Dy4Er	data_[Pr8Dy16Er4] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0516] _cell_length_b [3.6302] _cell_length_c [17.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Dy4Er] _chemical_formula_sum '[Pr8 Dy16 Er4]' _cell_volume [932.7818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1043 0.0000 0.3564 1 Pr Pr1 4 0.1718 0.5000 0.1689 1 Dy Dy2 4 0.0206 0.0000 0.8193 1 Dy Dy3 4 0.1322 0.5000 0.7077 1 Dy Dy4 4 0.1771 0.5000 0.9318 1 Dy Dy5 4 0.1952 0.0000 0.5577 1 Er Er6 2 0.0000 0.0000 0.0000 1 Er Er7 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005915633	Er5Co2Ru	data_[Er20Co8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.0445] _cell_length_b [7.0445] _cell_length_c [14.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Er5Co2Ru] _chemical_formula_sum '[Er20 Co8 Ru4]' _cell_volume [696.6731] _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 [ Er Er0 16 0.1786 0.3214 0.6423 1 Er Er1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.1127 0.3873 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.2500 1 ]
ALEX_PBE	agm001593636	HfMnGaRu2	data_[Hf1Mn1Ga1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4509] _cell_length_b [4.4509] _cell_length_c [4.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfMnGaRu2] _chemical_formula_sum '[Hf1 Mn1 Ga1 Ru2]' _cell_volume [86.5347] _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 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm002786999	AgBi2Os	data_[Ag4Bi8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5628] _cell_length_b [6.5628] _cell_length_c [11.8348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AgBi2Os] _chemical_formula_sum '[Ag4 Bi8 Os4]' _cell_volume [509.7262] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2177 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
OQMD	698238	MgCrNiBi	data_[Mg4Cr4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6281] _cell_length_b [6.6281] _cell_length_c [6.6281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCrNiBi] _chemical_formula_sum '[Mg4 Cr4 Ni4 Bi4]' _cell_volume [291.1814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005586153	In2(P2Pd7)3	data_[In8P24Pd84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1356] _cell_length_b [12.1356] _cell_length_c [12.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2(P2Pd7)3] _chemical_formula_sum '[In8 P24 Pd84]' _cell_volume [1787.2276] _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 [ In In0 8 0.2500 0.2500 0.2500 1 P P1 24 0.0000 0.0000 0.2373 1 Pd Pd2 48 0.0000 0.1719 0.3281 1 Pd Pd3 32 0.1173 0.1173 0.1173 1 Pd Pd4 4 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm004188899	BeTlTe	data_[Be4Tl4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6371] _cell_length_b [6.6371] _cell_length_c [6.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTlTe] _chemical_formula_sum '[Be4 Tl4 Te4]' _cell_volume [292.3755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004975439	InCu2SeO6	data_[In4Cu8Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7974] _cell_length_b [10.1722] _cell_length_c [5.9570] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0765] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InCu2SeO6] _chemical_formula_sum '[In4 Cu8 Se4 O24]' _cell_volume [494.0043] _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 [ In In0 4 0.0000 0.0971 0.2500 1 Cu Cu1 8 0.1278 0.4153 0.1595 1 Se Se2 4 0.0000 0.2180 0.7500 1 O O3 8 0.1087 0.4206 0.4914 1 O O4 8 0.1243 0.0877 0.6857 1 O O5 8 0.1293 0.2151 0.0989 1 ]
ALEX_PBE	agm002527695	MnCoPd3	data_[Mn1Co1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5018] _cell_length_b [4.5018] _cell_length_c [4.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnCoPd3] _chemical_formula_sum '[Mn1 Co1 Pd3]' _cell_volume [91.2331] _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 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
ALEX_SCAN	agm002202802	Pu2Si2W2C	data_[Pu4Si4W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1465] _cell_length_b [3.7049] _cell_length_c [7.0713] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Si2W2C] _chemical_formula_sum '[Pu4 Si4 W4 C2]' _cell_volume [238.2092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0753 0.5000 0.2959 1 Si Si1 4 0.1281 0.0000 0.6588 1 W W2 4 0.2052 0.0000 0.0838 1 C C3 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003009170	Cs2Te2Pd	data_[Cs4Te4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5950] _cell_length_b [7.5950] _cell_length_c [6.2057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cs2Te2Pd] _chemical_formula_sum '[Cs4 Te4 Pd2]' _cell_volume [357.9682] _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 4 0.1661 0.6661 0.5000 1 Te Te1 4 0.1616 0.3384 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]
ALEX_SCAN	agm002858209	HfNiN2	data_[Hf4Ni4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3999] _cell_length_b [4.3999] _cell_length_c [9.9228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfNiN2] _chemical_formula_sum '[Hf4 Ni4 N8]' _cell_volume [192.0972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2256 0.2500 0.6250 1 ]
ALEX_PBE	agm002003547	Hf2NiP	data_[Hf6Ni3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3729] _cell_length_b [3.3729] _cell_length_c [24.3694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2NiP] _chemical_formula_sum '[Hf6 Ni3 P3]' _cell_volume [240.0923] _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 [ Hf Hf0 6 0.0000 0.0000 0.1016 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm002011902	Sr2PaHg	data_[Sr6Pa3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5182] _cell_length_b [3.5182] _cell_length_c [37.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2PaHg] _chemical_formula_sum '[Sr6 Pa3 Hg3]' _cell_volume [397.8861] _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 [ Sr Sr0 6 0.0000 0.0000 0.0941 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm004481504	Rb2AsPtBr6	data_[Rb8As4Pt4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7573] _cell_length_b [10.7573] _cell_length_c [10.7573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2AsPtBr6] _chemical_formula_sum '[Rb8 As4 Pt4 Br24]' _cell_volume [1244.8262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2544 1 ]
ALEX_PBE	agm003552386	Pm4PrNd3	data_[Pm8Pr2Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.8979] _cell_length_b [7.4050] _cell_length_c [6.4027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Pm4PrNd3] _chemical_formula_sum '[Pm8 Pr2 Nd6]' _cell_volume [564.1035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2496 0.1239 0.9805 1 Pm Pm1 2 0.0000 0.1243 0.6483 1 Pr Pr2 2 0.0000 0.6263 0.6476 1 Pm Pm3 2 0.0000 0.8763 0.1486 1 Nd Nd4 4 0.2498 0.3739 0.4813 1 Nd Nd5 2 0.0000 0.3744 0.1471 1 ]
ALEX_PBE	agm003639207	Hf5Tc4Pt	data_[Hf5Tc4Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2852] _cell_length_b [3.2852] _cell_length_c [16.2703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf5Tc4Pt] _chemical_formula_sum '[Hf5 Tc4 Pt1]' _cell_volume [175.5971] _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 2 0.5000 0.5000 0.1054 1 Hf Hf1 2 0.5000 0.5000 0.3008 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.1974 1 Tc Tc4 2 0.0000 0.0000 0.3996 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005898538	K2DyI5	data_[K8Dy4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4854] _cell_length_b [9.7496] _cell_length_c [9.3097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2DyI5] _chemical_formula_sum '[K8 Dy4 I20]' _cell_volume [1314.7777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1708 0.0073 0.5790 1 Dy Dy1 4 0.0058 0.2500 0.0782 1 I I2 8 0.0648 0.5474 0.1698 1 I I3 4 0.0102 0.2500 0.4202 1 I I4 4 0.1861 0.2500 0.8987 1 I I5 4 0.2016 0.7500 0.8549 1 ]
ALEX_PBE	agm002095745	LiSi2Cl	data_[Li2Si4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8101] _cell_length_b [3.8101] _cell_length_c [12.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiSi2Cl] _chemical_formula_sum '[Li2 Si4 Cl2]' _cell_volume [158.5573] _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 0.0000 0.0000 0.8430 1 Li Li1 1 0.3333 0.6667 0.6138 1 Si Si2 1 0.0000 0.0000 0.4601 1 Si Si3 1 0.3333 0.6667 0.1424 1 Si Si4 1 0.6667 0.3333 0.2025 1 Si Si5 1 0.6667 0.3333 0.3933 1 Cl Cl6 1 0.3333 0.6667 0.9625 1 Cl Cl7 1 0.6667 0.3333 0.7400 1 ]
ALEX_PBE	agm001401811	PmGdPuMg	data_[Pm4Gd4Pu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7864] _cell_length_b [7.7864] _cell_length_c [7.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGdPuMg] _chemical_formula_sum '[Pm4 Gd4 Pu4 Mg4]' _cell_volume [472.0753] _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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Pu Pu2 4 0.0000 0.0000 0.5000 1 Mg Mg3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001445469	CsSi2BrO	data_[Cs1Si2Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0623] _cell_length_b [5.0623] _cell_length_c [5.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSi2BrO] _chemical_formula_sum '[Cs1 Si2 Br1 O1]' _cell_volume [131.3566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001843244	SrDyEr	data_[Sr2Dy2Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7108] _cell_length_b [3.7108] _cell_length_c [15.9926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrDyEr] _chemical_formula_sum '[Sr2 Dy2 Er2]' _cell_volume [220.2189] _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 0.0000 0.0000 0.0003 1 Dy Dy1 2 0.0000 0.0000 0.3190 1 Er Er2 2 0.0000 0.0000 0.6807 1 ]
ALEX_SCAN	agm003888963	LiAlZn	data_[Li4Al4Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9577] _cell_length_b [5.9577] _cell_length_c [5.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlZn] _chemical_formula_sum '[Li4 Al4 Zn4]' _cell_volume [211.4639] _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 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004257398	MgPRh2	data_[Mg1P1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0438] _cell_length_b [3.5681] _cell_length_c [5.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgPRh2] _chemical_formula_sum '[Mg1 P1 Rh2]' _cell_volume [60.5145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.1094 0.0000 0.2769 1 ]
ALEX_PBE	agm003710276	Tm3GeBi	data_[Tm24Ge8Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6855] _cell_length_b [7.6681] _cell_length_c [12.1252] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tm3GeBi] _chemical_formula_sum '[Tm24 Ge8 Bi8]' _cell_volume [1181.8858] _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 [ Tm Tm0 8 0.0640 0.2472 0.5523 1 Tm Tm1 8 0.1394 0.0615 0.2966 1 Tm Tm2 8 0.1788 0.4358 0.8738 1 Ge Ge3 4 0.0000 0.2249 0.7500 1 Ge Ge4 4 0.2500 0.2500 0.5000 1 Bi Bi5 8 0.1524 0.3603 0.1259 1 ]
ALEX_PBE	agm004626725	Sm6Ru2Br3N	data_[Sm12Ru4Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8620] _cell_length_b [11.8684] _cell_length_c [7.9678] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Ru2Br3N] _chemical_formula_sum '[Sm12 Ru4 Br6 N2]' _cell_volume [621.7339] _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 8 0.2154 0.1550 0.1858 1 Sm Sm1 4 0.2465 0.5000 0.1859 1 Ru Ru2 4 0.0000 0.3319 0.0000 1 Br Br3 4 0.0000 0.1654 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 N N5 2 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003700582	La(Pa3Se4)2	data_[La3Pa18Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.6992] _cell_length_b [8.6992] _cell_length_c [17.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La(Pa3Se4)2] _chemical_formula_sum '[La3 Pa18 Se24]' _cell_volume [1134.7937] _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 [ La La0 3 0.0000 0.0000 0.0000 1 Pa Pa1 18 0.0028 0.3715 0.9277 1 Se Se2 18 0.0050 0.2951 0.0946 1 Se Se3 6 0.0000 0.0000 0.3330 1 ]
ALEX_PBE	agm002291960	V6Sn2NO	data_[V24Sn8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2615] _cell_length_b [8.2615] _cell_length_c [8.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V6Sn2NO] _chemical_formula_sum '[V24 Sn8 N4 O4]' _cell_volume [563.8677] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 24 0.0000 0.0000 0.2476 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001362363	SrScInGa	data_[Sr4Sc4In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4529] _cell_length_b [7.4529] _cell_length_c [7.4529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrScInGa] _chemical_formula_sum '[Sr4 Sc4 In4 Ga4]' _cell_volume [413.9793] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm005941275	SmZr2Zn9	data_[Sm3Zr6Zn27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3148] _cell_length_b [5.3148] _cell_length_c [25.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmZr2Zn9] _chemical_formula_sum '[Sm3 Zr6 Zn27]' _cell_volume [619.0266] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Zr Zr1 6 0.0000 0.0000 0.1441 1 Zn Zn2 18 0.0077 0.5039 0.9144 1 Zn Zn3 6 0.0000 0.0000 0.3355 1 Zn Zn4 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm005177212	PuTh2TcN5	data_[Pu4Th8Tc4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7667] _cell_length_b [6.7667] _cell_length_c [11.6341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PuTh2TcN5] _chemical_formula_sum '[Pu4 Th8 Tc4 N20]' _cell_volume [532.7107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.2500 1 Th Th1 8 0.1760 0.3240 0.0000 1 Tc Tc2 4 0.0000 0.5000 0.2500 1 N N3 16 0.1491 0.3509 0.3583 1 N N4 4 0.0000 0.0000 0.0000 1 ]
OQMD	497888	AgBiPb2	data_[Ag4Bi4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5357] _cell_length_b [7.5357] _cell_length_c [7.5357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgBiPb2] _chemical_formula_sum '[Ag4 Bi4 Pb8]' _cell_volume [427.9240] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001579276	NiPdBrCl2	data_[Ni1Pd1Br1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6180] _cell_length_b [4.6180] _cell_length_c [5.5236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiPdBrCl2] _chemical_formula_sum '[Ni1 Pd1 Br1 Cl2]' _cell_volume [117.7949] _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 [ Ni Ni0 1 0.0000 0.0000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
OQMD	575604	HoTlBi	data_[Ho4Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3630] _cell_length_b [7.3630] _cell_length_c [7.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoTlBi] _chemical_formula_sum '[Ho4 Tl4 Bi4]' _cell_volume [399.1835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003751856	Hf4ZrIr	data_[Hf4Zr1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4835] _cell_length_b [4.4835] _cell_length_c [7.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf4ZrIr] _chemical_formula_sum '[Hf4 Zr1 Ir1]' _cell_volume [144.2313] _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 4 0.0000 0.5000 0.2737 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005592835	DyEr2Tm3	data_[Dy4Er8Tm12] 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 [C2/c] _cell_length_a [17.1258] _cell_length_b [6.9925] _cell_length_c [6.0482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0252] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [DyEr2Tm3] _chemical_formula_sum '[Dy4 Er8 Tm12]' _cell_volume [724.2880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1251 0.7500 1 Er Er1 8 0.1669 0.3751 0.9171 1 Tm Tm2 8 0.1670 0.1251 0.4167 1 Tm Tm3 4 0.0000 0.3752 0.2500 1 ]
ALEX_PBE	agm001153619	GdHo2Mn	data_[Gd1Ho2Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5336] _cell_length_b [3.5336] _cell_length_c [8.5864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdHo2Mn] _chemical_formula_sum '[Gd1 Ho2 Mn1]' _cell_volume [107.2146] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Ho Ho1 2 0.0000 0.0000 0.1976 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 ]
ALEX_PBE	agm002717631	Nb2GeO	data_[Nb8Ge4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1451] _cell_length_b [6.1451] _cell_length_c [6.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2GeO] _chemical_formula_sum '[Nb8 Ge4 O4]' _cell_volume [232.0507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm003303893	La2Pm2Sm3	data_[La4Pm4Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2164] _cell_length_b [3.5464] _cell_length_c [8.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm2Sm3] _chemical_formula_sum '[La4 Pm4 Sm6]' _cell_volume [490.4186] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0784 0.0000 0.7044 1 Pm Pm1 4 0.1401 0.5000 0.4059 1 Sm Sm2 4 0.2211 0.0000 0.1465 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 ]
OQMD	1456891	YCrB4	data_[Y2Cr2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1247] _cell_length_b [5.3632] _cell_length_c [6.9875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YCrB4] _chemical_formula_sum '[Y2 Cr2 B8]' _cell_volume [117.1015] _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 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.3369 0.2540 1 ]
ALEX_PBE	agm001337694	MgAlSnHg	data_[Mg4Al4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1353] _cell_length_b [7.1353] _cell_length_c [7.1353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAlSnHg] _chemical_formula_sum '[Mg4 Al4 Sn4 Hg4]' _cell_volume [363.2715] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm002000449	Re2BIr	data_[Re6B3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8226] _cell_length_b [2.8226] _cell_length_c [23.8759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Re2BIr] _chemical_formula_sum '[Re6 B3 Ir3]' _cell_volume [164.7414] _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 [ Re Re0 6 0.0000 0.0000 0.1068 1 B B1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004249604	MgCu2Mo	data_[Mg4Cu8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1528] _cell_length_b [6.1528] _cell_length_c [6.1528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCu2Mo] _chemical_formula_sum '[Mg4 Cu8 Mo4]' _cell_volume [232.9265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm001961881	ErSc2P	data_[Er3Sc6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5946] _cell_length_b [3.5946] _cell_length_c [26.2874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErSc2P] _chemical_formula_sum '[Er3 Sc6 P3]' _cell_volume [294.1568] _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 [ Er Er0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.2760 1 P P2 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm001180466	NaCd4Bi	data_[Na4Cd16Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4888] _cell_length_b [8.4888] _cell_length_c [8.4888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCd4Bi] _chemical_formula_sum '[Na4 Cd16 Bi4]' _cell_volume [611.7089] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Cd Cd1 16 0.1253 0.1253 0.3747 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004505141	Tm3Th3InTc2	data_[Tm3Th3In1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8477] _cell_length_b [7.8477] _cell_length_c [4.3927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Th3InTc2] _chemical_formula_sum '[Tm3 Th3 In1 Tc2]' _cell_volume [234.2880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.2649 0.5000 1 Th Th1 3 0.0000 0.5771 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 Tc Tc3 2 0.3333 0.6667 0.5000 1 ]
ALEX_PBE	agm005141202	Tb2InGa2Rh5	data_[Tb4In2Ga4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8719] _cell_length_b [9.8719] _cell_length_c [3.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2InGa2Rh5] _chemical_formula_sum '[Tb4 In2 Ga4 Rh10]' _cell_volume [350.2159] _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 0.1746 0.3254 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1234 0.6234 0.0000 1 Rh Rh3 8 0.0685 0.7913 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm004210649	LiAgTe2	data_[Li2Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2107] _cell_length_b [5.4704] _cell_length_c [8.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiAgTe2] _chemical_formula_sum '[Li2 Ag2 Te4]' _cell_volume [195.7035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.5000 0.2539 1 ]
ALEX_PBE	agm004313356	SrOs2Pb	data_[Sr1Os2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1123] _cell_length_b [3.1123] _cell_length_c [8.7489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrOs2Pb] _chemical_formula_sum '[Sr1 Os2 Pb1]' _cell_volume [84.7461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.7864 1 Os Os1 1 0.0000 0.0000 0.0490 1 Os Os2 1 0.5000 0.5000 0.2156 1 Pb Pb3 1 0.0000 0.0000 0.4490 1 ]
ALEX_PBE	agm005487618	Hg3Os4	data_[Hg6Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.8710] _cell_length_b [2.8710] _cell_length_c [29.7044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg3Os4] _chemical_formula_sum '[Hg6 Os8]' _cell_volume [244.8504] _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 [ Hg Hg0 4 0.0000 0.0000 0.2956 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.1297 1 Os Os3 4 0.0000 0.0000 0.4243 1 ]
OQMD	1066683	PuSiNO	data_[Pu4Si4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.8329] _cell_length_b [6.5321] _cell_length_c [5.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PuSiNO] _chemical_formula_sum '[Pu4 Si4 N4 O4]' _cell_volume [233.8001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.1766 0.0498 0.7500 1 Si Si1 4 0.3445 0.5911 0.7500 1 N N2 4 0.1486 0.0840 0.2500 1 O O3 4 0.5000 0.0000 0.0000 1 ]
ALEX_PBE	agm002006124	Pu2ZrIr	data_[Pu6Zr3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9406] _cell_length_b [2.9406] _cell_length_c [33.7548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2ZrIr] _chemical_formula_sum '[Pu6 Zr3 Ir3]' _cell_volume [252.7810] _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 [ Pu Pu0 6 0.0000 0.0000 0.0932 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm001815447	Pm2ThI	data_[Pm2Th1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7312] _cell_length_b [3.7312] _cell_length_c [9.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2ThI] _chemical_formula_sum '[Pm2 Th1 I1]' _cell_volume [134.4902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2479 1 Th Th1 1 0.5000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm005537363	Nd5Dy6	data_[Nd10Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6271] _cell_length_b [8.2008] _cell_length_c [16.1208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd5Dy6] _chemical_formula_sum '[Nd10 Dy12]' _cell_volume [743.9122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3379 1 Nd Nd1 4 0.0000 0.5000 0.3012 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Dy Dy3 8 0.0000 0.2049 0.1361 1 Dy Dy4 4 0.0000 0.2944 0.5000 1 ]
ALEX_PBE	agm003765868	Li6CuPd	data_[Li6Cu1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [4.9491] _cell_length_b [4.9491] _cell_length_c [4.9491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Li6CuPd] _chemical_formula_sum '[Li6 Cu1 Pd1]' _cell_volume [121.2202] _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 6 0.0000 0.2526 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001169775	PrGdAg4	data_[Pr4Gd4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1684] _cell_length_b [8.1684] _cell_length_c [8.1684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrGdAg4] _chemical_formula_sum '[Pr4 Gd4 Ag16]' _cell_volume [545.0214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Ag Ag2 16 0.1247 0.3753 0.8753 1 ]
ALEX_PBE	agm004577376	K2Ac(NO3)2	data_[K2Ac1N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7067] _cell_length_b [5.7067] _cell_length_c [6.5438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2Ac(NO3)2] _chemical_formula_sum '[K2 Ac1 N2 O6]' _cell_volume [184.5613] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.3665 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.8341 1 O O3 6 0.2003 0.4006 0.7641 1 ]
ALEX_PBE	agm002547321	KNa3Rh	data_[K1Na3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5054] _cell_length_b [5.5054] _cell_length_c [5.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNa3Rh] _chemical_formula_sum '[K1 Na3 Rh1]' _cell_volume [166.8693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Na Na1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]
ALEX_PBE	agm001336420	NaLaHoSn	data_[Na4La4Ho4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7186] _cell_length_b [7.7186] _cell_length_c [7.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaHoSn] _chemical_formula_sum '[Na4 La4 Ho4 Sn4]' _cell_volume [459.8515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 Ho Ho2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm001369025	CeDyTlZn	data_[Ce4Dy4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4896] _cell_length_b [7.4896] _cell_length_c [7.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyTlZn] _chemical_formula_sum '[Ce4 Dy4 Tl4 Zn4]' _cell_volume [420.1186] _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 [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002735610	IrAuSe2	data_[Ir4Au4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5484] _cell_length_b [6.5484] _cell_length_c [6.5484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IrAuSe2] _chemical_formula_sum '[Ir4 Au4 Se8]' _cell_volume [280.8107] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm004611107	Ac6Rh3S2Cl	data_[Ac12Rh6S4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6125] _cell_length_b [4.2645] _cell_length_c [9.1186] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Rh3S2Cl] _chemical_formula_sum '[Ac12 Rh6 S4 Cl2]' _cell_volume [724.0506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0045 0.0000 0.7271 1 Ac Ac1 4 0.1632 0.5000 0.5913 1 Ac Ac2 4 0.1759 0.5000 0.0744 1 Rh Rh3 4 0.1653 0.0000 0.8312 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 S S5 4 0.1644 0.0000 0.3275 1 Cl Cl6 2 0.0000 0.5000 0.0000 1 ]
OQMD	781582	ZnCrMoW	data_[Zn4Cr4Mo4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1820] _cell_length_b [6.1820] _cell_length_c [6.1820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCrMoW] _chemical_formula_sum '[Zn4 Cr4 Mo4 W4]' _cell_volume [236.2569] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.7500 1 ]
ALEX_PBE	agm004404328	Tc2OsRu	data_[Tc4Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0728] _cell_length_b [2.7210] _cell_length_c [4.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2OsRu] _chemical_formula_sum '[Tc4 Os2 Ru2]' _cell_volume [114.8665] _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 [ Tc Tc0 4 0.2491 0.0000 0.2487 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm004195885	Fe2AuBr	data_[Fe4Au2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1410] _cell_length_b [3.2027] _cell_length_c [10.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Fe2AuBr] _chemical_formula_sum '[Fe4 Au2 Br2]' _cell_volume [138.2358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.8068 1 Fe Fe1 2 0.5000 0.0000 0.9502 1 Au Au2 2 0.0000 0.0000 0.5175 1 Br Br3 2 0.5000 0.0000 0.2323 1 ]
ALEX_PBE	agm004460499	AlO	data_[Al8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [6.0159] _cell_length_b [6.0159] _cell_length_c [6.0159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [AlO] _chemical_formula_sum '[Al8 O8]' _cell_volume [217.7261] _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 [ Al Al0 8 0.1749 0.1749 0.8251 1 O O1 8 0.1497 0.1497 0.1497 1 ]
ALEX_PBE	agm005056551	Ho4GeBiC	data_[Ho16Ge4Bi4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7258] _cell_length_b [15.4805] _cell_length_c [6.7382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho4GeBiC] _chemical_formula_sum '[Ho16 Ge4 Bi4 C4]' _cell_volume [701.5805] _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 8 0.2500 0.2500 0.0000 1 Ho Ho1 4 0.0000 0.0964 0.7500 1 Ho Ho2 4 0.0000 0.4157 0.7500 1 Ge Ge3 4 0.0000 0.3861 0.2500 1 Bi Bi4 4 0.0000 0.1039 0.2500 1 C C5 4 0.0000 0.2543 0.7500 1 ]
ALEX_PBE	agm004737826	Ce2SeCl2O	data_[Ce4Se2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.0292] _cell_length_b [8.1271] _cell_length_c [8.1802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ce2SeCl2O] _chemical_formula_sum '[Ce4 Se2 Cl4 O2]' _cell_volume [267.8692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.1701 0.7803 1 Ce Ce1 2 0.5000 0.4213 0.2570 1 Se Se2 2 0.0000 0.4411 0.5199 1 Cl Cl3 2 0.0000 0.1750 0.1431 1 Cl Cl4 2 0.5000 0.0819 0.4504 1 O O5 2 0.5000 0.2983 0.8036 1 ]
ALEX_PBE	agm005997653	Ce(Pr2Y5)2	data_[Ce2Pr8Y20] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.3715] _cell_length_b [11.3715] _cell_length_c [8.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(Pr2Y5)2] _chemical_formula_sum '[Ce2 Pr8 Y20]' _cell_volume [1037.8059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pr Pr1 8 0.2261 0.2261 0.0000 1 Y Y2 16 0.0000 0.2067 0.2927 1 Y Y3 4 0.0000 0.5000 0.2500 1 ]
ALEX_PBE	agm003324155	Tb7(GaAu)2	data_[Tb14Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8570] _cell_length_b [10.9558] _cell_length_c [7.2747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb7(GaAu)2] _chemical_formula_sum '[Tb14 Ga4 Au4]' _cell_volume [626.2078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2243 1 Tb Tb1 4 0.0000 0.5000 0.2357 1 Tb Tb2 2 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.1658 0.0000 0.0000 1 Au Au4 4 0.0000 0.2921 0.5000 1 ]
QE_TB	JQE-689306	OsPt	data_[Os1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [OsPt] _chemical_formula_sum '[Os1 Pt1]' _cell_volume [237.0956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.2166 1 ]
ALEX_PBE	agm002914657	Sr(CaSn)2	data_[Sr2Ca4Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0455] _cell_length_b [5.0455] _cell_length_c [13.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(CaSn)2] _chemical_formula_sum '[Sr2 Ca4 Sn4]' _cell_volume [348.7636] _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 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.3952 1 ]
OQMD	1562472	LaGd(GaBr)2	data_[La1Gd1Ga2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2424] _cell_length_b [4.2424] _cell_length_c [11.5188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaGd(GaBr)2] _chemical_formula_sum '[La1 Gd1 Ga2 Br2]' _cell_volume [179.5419] _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 0.6829 1 Gd Gd1 1 0.0000 0.0000 0.3162 1 Ga Ga2 1 0.3333 0.6667 0.5230 1 Ga Ga3 1 0.6667 0.3333 0.4662 1 Br Br4 1 0.3333 0.6667 0.1658 1 Br Br5 1 0.6667 0.3333 0.8459 1 ]
ALEX_PBE	agm001175584	LaErGa4	data_[La4Er4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9312] _cell_length_b [7.9312] _cell_length_c [7.9312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaErGa4] _chemical_formula_sum '[La4 Er4 Ga16]' _cell_volume [498.9126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.7500 1 Ga Ga2 16 0.1250 0.1250 0.3750 1 ]
ALEX_PBE	agm002503059	KPt3I	data_[K1Pt3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0872] _cell_length_b [5.0872] _cell_length_c [5.0872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KPt3I] _chemical_formula_sum '[K1 Pt3 I1]' _cell_volume [131.6554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]
OQMD	1731160	MnZn(CO3)2	data_[Mn3Zn3C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7282] _cell_length_b [4.7282] _cell_length_c [15.0987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MnZn(CO3)2] _chemical_formula_sum '[Mn3 Zn3 C6 O18]' _cell_volume [292.3257] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Zn Zn1 3 -0.0000 0.0000 0.5000 1 C C2 6 0.0000 0.0000 0.2476 1 O O3 18 0.0084 0.2778 0.2482 1 ]
QE_TB	JQE-733949	Zn2Re	data_[Zn4Re2] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2782] _cell_length_b [4.0255] _cell_length_c [2.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2Re] _chemical_formula_sum '[Zn4 Re2]' _cell_volume [83.2157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1681 0.0000 0.6480 1 Re Re1 2 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005743597	Tb3InSn2	data_[Tb12In4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.4596] _cell_length_b [4.6272] _cell_length_c [11.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb3InSn2] _chemical_formula_sum '[Tb12 In4 Sn8]' _cell_volume [672.9710] _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 0.0379 0.7500 0.3778 1 Tb Tb1 4 0.1379 0.2500 0.9241 1 Tb Tb2 4 0.2045 0.7500 0.6865 1 In In3 4 0.1409 0.7500 0.1333 1 Sn Sn4 4 0.0058 0.2500 0.1802 1 Sn Sn5 4 0.1813 0.2500 0.4709 1 ]
OQMD	829038	LaYbIr	data_[La4Yb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Yb 1.1000 1.7500 1.0840 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6709] _cell_length_b [6.6709] _cell_length_c [6.6709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaYbIr] _chemical_formula_sum '[La4 Yb4 Ir4]' _cell_volume [296.8606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Yb Yb1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm002818934	CoPb2Se	data_[Co4Pb8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2792] _cell_length_b [6.2792] _cell_length_c [12.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoPb2Se] _chemical_formula_sum '[Co4 Pb8 Se4]' _cell_volume [495.0234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Pb Pb1 8 0.1992 0.2500 0.6250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
OQMD	412506	PmCo2Ni	data_[Pm4Co8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1258] _cell_length_b [6.1258] _cell_length_c [6.1258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmCo2Ni] _chemical_formula_sum '[Pm4 Co8 Ni4]' _cell_volume [229.8748] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005192516	RbNaHgPd	data_[Rb3Na3Hg3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8773] _cell_length_b [4.8773] _cell_length_c [18.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbNaHgPd] _chemical_formula_sum '[Rb3 Na3 Hg3 Pd3]' _cell_volume [388.5011] _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 [ Rb Rb0 3 0.0000 0.0000 0.8178 1 Na Na1 3 0.0000 0.0000 0.0094 1 Hg Hg2 3 0.0000 0.0000 0.2813 1 Pd Pd3 3 0.0000 0.0000 0.6173 1 ]
ALEX_PBE	agm003816726	InCu2P	data_[In1Cu2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0189] _cell_length_b [4.0189] _cell_length_c [3.8860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InCu2P] _chemical_formula_sum '[In1 Cu2 P1]' _cell_volume [62.7631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm005863074	Ta2Nb2Re	data_[Ta16Nb16Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.6670] _cell_length_b [8.7389] _cell_length_c [15.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ta2Nb2Re] _chemical_formula_sum '[Ta16 Nb16 Re8]' _cell_volume [761.5756] _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 [ Ta Ta0 8 0.0000 0.0000 0.1862 1 Ta Ta1 8 0.2323 0.0000 0.0000 1 Nb Nb2 16 0.0000 0.1662 0.3857 1 Re Re3 8 0.2500 0.2500 0.2500 1 ]
ALEX_PBE	agm005002408	LiAlZnAu2	data_[Li2Al2Zn2Au4] 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 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0475] _cell_length_b [3.2498] _cell_length_c [7.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiAlZnAu2] _chemical_formula_sum '[Li2 Al2 Zn2 Au4]' _cell_volume [169.2388] _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 0.3552 0.7500 0.3503 1 Al Al1 2 0.4068 0.7500 0.8314 1 Zn Zn2 2 0.0158 0.2500 0.2486 1 Au Au3 2 0.2112 0.2500 0.5888 1 Au Au4 2 0.2230 0.2500 0.0167 1 ]
ALEX_PBE	agm001726088	LaCuN2O	data_[La1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 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 [3.8121] _cell_length_b [3.8121] _cell_length_c [4.0680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCuN2O] _chemical_formula_sum '[La1 Cu1 N2 O1]' _cell_volume [59.1157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004438177	Li2MnSb	data_[Li2Mn1Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5298] _cell_length_b [3.5298] _cell_length_c [6.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Li2MnSb] _chemical_formula_sum '[Li2 Mn1 Sb1]' _cell_volume [75.0899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0035 1 Li Li1 1 0.5000 0.5000 0.2525 1 Mn Mn2 1 0.0000 0.0000 0.5149 1 Sb Sb3 1 0.5000 0.5000 0.7290 1 ]
ALEX_PBE	agm002006648	Na2NdPb	data_[Na6Nd3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4802] _cell_length_b [3.4802] _cell_length_c [37.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2NdPb] _chemical_formula_sum '[Na6 Nd3 Pb3]' _cell_volume [398.4738] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.0918 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]
ALEX_PBE	agm003692127	Sc6Pd12Rh	data_[Sc18Pd36Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8974] _cell_length_b [9.8974] _cell_length_c [11.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sc6Pd12Rh] _chemical_formula_sum '[Sc18 Pd36 Rh3]' _cell_volume [980.5138] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 18 0.0207 0.5904 0.7295 1 Pd Pd1 18 0.0435 0.8590 0.8179 1 Pd Pd2 18 0.0580 0.1951 0.4028 1 Rh Rh3 3 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm005894848	CeHoAg3	data_[Ce4Ho4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4111] _cell_length_b [28.3930] _cell_length_c [4.8668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeHoAg3] _chemical_formula_sum '[Ce4 Ho4 Ag12]' _cell_volume [471.3603] _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 [ Ce Ce0 4 0.0000 0.4244 0.7500 1 Ho Ho1 4 0.0000 0.2892 0.2500 1 Ag Ag2 4 0.0000 0.0243 0.7500 1 Ag Ag3 4 0.0000 0.1227 0.7500 1 Ag Ag4 4 0.0000 0.1790 0.2500 1 ]
ALEX_PBE	agm005480438	IrPbW4	data_[Ir4Pb4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5440] _cell_length_b [7.5440] _cell_length_c [7.5440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [IrPbW4] _chemical_formula_sum '[Ir4 Pb4 W16]' _cell_volume [429.3416] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1246 0.3754 0.8754 1 ]
ALEX_SCAN	agm001431369	SrMnCu2Se	data_[Sr1Mn1Cu2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0507] _cell_length_b [5.0507] _cell_length_c [5.5273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMnCu2Se] _chemical_formula_sum '[Sr1 Mn1 Cu2 Se1]' _cell_volume [141.0024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
ALEX_PBE	agm004777066	YPu2MnN4	data_[Y4Pu8Mn4N16] 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 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3160] _cell_length_b [11.3613] _cell_length_c [11.4686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YPu2MnN4] _chemical_formula_sum '[Y4 Pu8 Mn4 N16]' _cell_volume [432.0698] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3917 0.7500 1 Pu Pu1 8 0.0000 0.1318 0.5526 1 Mn Mn2 4 0.0000 0.3444 0.2500 1 N N3 8 0.0000 0.2296 0.1235 1 N N4 4 0.0000 0.0520 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]
ALEX_PBE	agm005617664	HoEr3Tl2	data_[Ho2Er6Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.0499] _cell_length_b [9.8902] _cell_length_c [6.7795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HoEr3Tl2] _chemical_formula_sum '[Ho2 Er6 Tl4]' _cell_volume [338.5955] _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 2 0.0000 0.0419 0.0466 1 Er Er1 2 0.0000 0.3127 0.6707 1 Er Er2 2 0.5000 0.1888 0.3292 1 Er Er3 2 0.5000 0.4579 0.9537 1 Tl Tl4 2 0.0000 0.3670 0.2078 1 Tl Tl5 2 0.5000 0.1331 0.7920 1 ]
ALEX_SCAN	agm003836338	Hg2TeOs	data_[Hg4Te2Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9652] _cell_length_b [5.1558] _cell_length_c [11.0251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hg2TeOs] _chemical_formula_sum '[Hg4 Te2 Os2]' _cell_volume [168.5527] _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 [ Hg Hg0 4 0.0000 0.0000 0.2855 1 Te Te1 2 0.0000 0.5000 0.0000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]
ALEX_PBE	agm005841372	Tl2Pd9Pt	data_[Tl2Pd9Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0351] _cell_length_b [4.0351] _cell_length_c [12.1290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2Pd9Pt] _chemical_formula_sum '[Tl2 Pd9 Pt1]' _cell_volume [197.4839] _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 0.0000 0.3299 1 Pd Pd1 4 0.0000 0.5000 0.1596 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3288 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 ]
ALEX_PBE	agm004497677	K2PmZn3F12	data_[K6Pm3Zn9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5867] _cell_length_b [7.5867] _cell_length_c [16.6473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2PmZn3F12] _chemical_formula_sum '[K6 Pm3 Zn9 F36]' _cell_volume [829.8061] _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 6 0.0000 0.0000 0.3829 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 F F3 18 0.0116 0.5058 0.3794 1 F F4 18 0.0828 0.5414 0.8125 1 ]

ALEX_SCAN

agm002224912

Na5Ga2

data_[Na15Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3219] _cell_length_b [5.3219] _cell_length_c [21.4895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na5Ga2] _chemical_formula_sum '[Na15 Ga6]' _cell_volume [527.0900] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.1446 1 Na Na1 6 0.0000 0.0000 0.2918 1 Na Na2 3 -0.0000 -0.0000 0.0000 1 Ga Ga3 6 0.0000 0.0000 0.4401 1 ]

ALEX_PBE

agm005844810

GeIF3

data_[Ge2I2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [8.0140] _cell_length_b [5.3522] _cell_length_c [6.5373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [GeIF3] _chemical_formula_sum '[Ge2 I2 F6]' _cell_volume [280.3983] _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 [ Ge Ge0 2 0.0000 0.8695 0.5686 1 I I1 2 0.0000 0.7180 0.9217 1 F F2 4 0.1707 0.7745 0.4224 1 F F3 2 0.0000 0.1928 0.5430 1 ]

ALEX_PBE

agm002027921

TiOsPb

data_[Ti2Os2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.1732] _cell_length_b [3.1102] _cell_length_c [12.0953] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [TiOsPb] _chemical_formula_sum '[Ti2 Os2 Pb2]' _cell_volume [119.3706] _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 0.0000 0.0000 0.5347 1 Os Os1 2 0.5000 0.0000 0.9262 1 Pb Pb2 2 0.0000 0.0000 0.2558 1 ]

ALEX_PBE

agm005874469

Pr2Dy4Er

data_[Pr8Dy16Er4] 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 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0516] _cell_length_b [3.6302] _cell_length_c [17.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7518] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr2Dy4Er] _chemical_formula_sum '[Pr8 Dy16 Er4]' _cell_volume [932.7818] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1043 0.0000 0.3564 1 Pr Pr1 4 0.1718 0.5000 0.1689 1 Dy Dy2 4 0.0206 0.0000 0.8193 1 Dy Dy3 4 0.1322 0.5000 0.7077 1 Dy Dy4 4 0.1771 0.5000 0.9318 1 Dy Dy5 4 0.1952 0.0000 0.5577 1 Er Er6 2 0.0000 0.0000 0.0000 1 Er Er7 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005915633

Er5Co2Ru

data_[Er20Co8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.0445] _cell_length_b [7.0445] _cell_length_c [14.0386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Er5Co2Ru] _chemical_formula_sum '[Er20 Co8 Ru4]' _cell_volume [696.6731] _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 [ Er Er0 16 0.1786 0.3214 0.6423 1 Er Er1 4 0.0000 0.0000 0.0000 1 Co Co2 8 0.1127 0.3873 0.0000 1 Ru Ru3 4 0.0000 0.0000 0.2500 1 ]

ALEX_PBE

agm001593636

HfMnGaRu2

data_[Hf1Mn1Ga1Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4509] _cell_length_b [4.4509] _cell_length_c [4.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfMnGaRu2] _chemical_formula_sum '[Hf1 Mn1 Ga1 Ru2]' _cell_volume [86.5347] _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 Mn Mn1 1 0.0000 0.0000 0.0000 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm002786999

AgBi2Os

data_[Ag4Bi8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5628] _cell_length_b [6.5628] _cell_length_c [11.8348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AgBi2Os] _chemical_formula_sum '[Ag4 Bi8 Os4]' _cell_volume [509.7262] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Bi Bi1 8 0.2177 0.2500 0.1250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]

OQMD

698238

MgCrNiBi

data_[Mg4Cr4Ni4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6281] _cell_length_b [6.6281] _cell_length_c [6.6281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCrNiBi] _chemical_formula_sum '[Mg4 Cr4 Ni4 Bi4]' _cell_volume [291.1814] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cr Cr1 4 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Bi Bi3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005586153

In2(P2Pd7)3

data_[In8P24Pd84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [12.1356] _cell_length_b [12.1356] _cell_length_c [12.1356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [In2(P2Pd7)3] _chemical_formula_sum '[In8 P24 Pd84]' _cell_volume [1787.2276] _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 [ In In0 8 0.2500 0.2500 0.2500 1 P P1 24 0.0000 0.0000 0.2373 1 Pd Pd2 48 0.0000 0.1719 0.3281 1 Pd Pd3 32 0.1173 0.1173 0.1173 1 Pd Pd4 4 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm004188899

BeTlTe

data_[Be4Tl4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6371] _cell_length_b [6.6371] _cell_length_c [6.6371] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeTlTe] _chemical_formula_sum '[Be4 Tl4 Te4]' _cell_volume [292.3755] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.7500 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004975439

InCu2SeO6

data_[In4Cu8Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.7974] _cell_length_b [10.1722] _cell_length_c [5.9570] _cell_angle_alpha [90.0000] _cell_angle_beta [112.0765] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [InCu2SeO6] _chemical_formula_sum '[In4 Cu8 Se4 O24]' _cell_volume [494.0043] _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 [ In In0 4 0.0000 0.0971 0.2500 1 Cu Cu1 8 0.1278 0.4153 0.1595 1 Se Se2 4 0.0000 0.2180 0.7500 1 O O3 8 0.1087 0.4206 0.4914 1 O O4 8 0.1243 0.0877 0.6857 1 O O5 8 0.1293 0.2151 0.0989 1 ]

ALEX_PBE

agm002527695

MnCoPd3

data_[Mn1Co1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5018] _cell_length_b [4.5018] _cell_length_c [4.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnCoPd3] _chemical_formula_sum '[Mn1 Co1 Pd3]' _cell_volume [91.2331] _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 0.0000 0.0000 0.0000 1 Co Co1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]

ALEX_SCAN

agm002202802

Pu2Si2W2C

data_[Pu4Si4W4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1465] _cell_length_b [3.7049] _cell_length_c [7.0713] _cell_angle_alpha [90.0000] _cell_angle_beta [125.3411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pu2Si2W2C] _chemical_formula_sum '[Pu4 Si4 W4 C2]' _cell_volume [238.2092] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0753 0.5000 0.2959 1 Si Si1 4 0.1281 0.0000 0.6588 1 W W2 4 0.2052 0.0000 0.0838 1 C C3 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003009170

Cs2Te2Pd

data_[Cs4Te4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.5950] _cell_length_b [7.5950] _cell_length_c [6.2057] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cs2Te2Pd] _chemical_formula_sum '[Cs4 Te4 Pd2]' _cell_volume [357.9682] _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 4 0.1661 0.6661 0.5000 1 Te Te1 4 0.1616 0.3384 0.0000 1 Pd Pd2 2 0.0000 0.0000 0.0000 1 ]

ALEX_SCAN

agm002858209

HfNiN2

data_[Hf4Ni4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.3999] _cell_length_b [4.3999] _cell_length_c [9.9228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfNiN2] _chemical_formula_sum '[Hf4 Ni4 N8]' _cell_volume [192.0972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 N N2 8 0.2256 0.2500 0.6250 1 ]

ALEX_PBE

agm002003547

Hf2NiP

data_[Hf6Ni3P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3729] _cell_length_b [3.3729] _cell_length_c [24.3694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Hf2NiP] _chemical_formula_sum '[Hf6 Ni3 P3]' _cell_volume [240.0923] _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 [ Hf Hf0 6 0.0000 0.0000 0.1016 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm002011902

Sr2PaHg

data_[Sr6Pa3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pa 1.5000 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5182] _cell_length_b [3.5182] _cell_length_c [37.1176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2PaHg] _chemical_formula_sum '[Sr6 Pa3 Hg3]' _cell_volume [397.8861] _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 [ Sr Sr0 6 0.0000 0.0000 0.0941 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 Hg Hg2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm004481504

Rb2AsPtBr6

data_[Rb8As4Pt4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.7573] _cell_length_b [10.7573] _cell_length_c [10.7573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2AsPtBr6] _chemical_formula_sum '[Rb8 As4 Pt4 Br24]' _cell_volume [1244.8262] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 8 0.2500 0.2500 0.2500 1 As As1 4 0.0000 0.0000 0.0000 1 Pt Pt2 4 0.0000 0.0000 0.5000 1 Br Br3 24 0.0000 0.0000 0.2544 1 ]

ALEX_PBE

agm003552386

Pm4PrNd3

data_[Pm8Pr2Nd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [11.8979] _cell_length_b [7.4050] _cell_length_c [6.4027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Pm4PrNd3] _chemical_formula_sum '[Pm8 Pr2 Nd6]' _cell_volume [564.1035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.2496 0.1239 0.9805 1 Pm Pm1 2 0.0000 0.1243 0.6483 1 Pr Pr2 2 0.0000 0.6263 0.6476 1 Pm Pm3 2 0.0000 0.8763 0.1486 1 Nd Nd4 4 0.2498 0.3739 0.4813 1 Nd Nd5 2 0.0000 0.3744 0.1471 1 ]

ALEX_PBE

agm003639207

Hf5Tc4Pt

data_[Hf5Tc4Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2852] _cell_length_b [3.2852] _cell_length_c [16.2703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf5Tc4Pt] _chemical_formula_sum '[Hf5 Tc4 Pt1]' _cell_volume [175.5971] _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 2 0.5000 0.5000 0.1054 1 Hf Hf1 2 0.5000 0.5000 0.3008 1 Hf Hf2 1 0.5000 0.5000 0.5000 1 Tc Tc3 2 0.0000 0.0000 0.1974 1 Tc Tc4 2 0.0000 0.0000 0.3996 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005898538

K2DyI5

data_[K8Dy4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4854] _cell_length_b [9.7496] _cell_length_c [9.3097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2DyI5] _chemical_formula_sum '[K8 Dy4 I20]' _cell_volume [1314.7777] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1708 0.0073 0.5790 1 Dy Dy1 4 0.0058 0.2500 0.0782 1 I I2 8 0.0648 0.5474 0.1698 1 I I3 4 0.0102 0.2500 0.4202 1 I I4 4 0.1861 0.2500 0.8987 1 I I5 4 0.2016 0.7500 0.8549 1 ]

ALEX_PBE

agm002095745

LiSi2Cl

data_[Li2Si4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.8101] _cell_length_b [3.8101] _cell_length_c [12.6121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LiSi2Cl] _chemical_formula_sum '[Li2 Si4 Cl2]' _cell_volume [158.5573] _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 0.0000 0.0000 0.8430 1 Li Li1 1 0.3333 0.6667 0.6138 1 Si Si2 1 0.0000 0.0000 0.4601 1 Si Si3 1 0.3333 0.6667 0.1424 1 Si Si4 1 0.6667 0.3333 0.2025 1 Si Si5 1 0.6667 0.3333 0.3933 1 Cl Cl6 1 0.3333 0.6667 0.9625 1 Cl Cl7 1 0.6667 0.3333 0.7400 1 ]

ALEX_PBE

agm001401811

PmGdPuMg

data_[Pm4Gd4Pu4Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Gd 1.2000 1.8000 1.0750 Pu 1.2800 1.7500 0.9675 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7864] _cell_length_b [7.7864] _cell_length_c [7.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmGdPuMg] _chemical_formula_sum '[Pm4 Gd4 Pu4 Mg4]' _cell_volume [472.0753] _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 0.2500 0.2500 0.2500 1 Gd Gd1 4 0.2500 0.2500 0.7500 1 Pu Pu2 4 0.0000 0.0000 0.5000 1 Mg Mg3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001445469

CsSi2BrO

data_[Cs1Si2Br1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0623] _cell_length_b [5.0623] _cell_length_c [5.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsSi2BrO] _chemical_formula_sum '[Cs1 Si2 Br1 O1]' _cell_volume [131.3566] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.5000 0.5000 0.0000 1 O O3 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001843244

SrDyEr

data_[Sr2Dy2Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.7108] _cell_length_b [3.7108] _cell_length_c [15.9926] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrDyEr] _chemical_formula_sum '[Sr2 Dy2 Er2]' _cell_volume [220.2189] _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 0.0000 0.0000 0.0003 1 Dy Dy1 2 0.0000 0.0000 0.3190 1 Er Er2 2 0.0000 0.0000 0.6807 1 ]

ALEX_SCAN

agm003888963

LiAlZn

data_[Li4Al4Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9577] _cell_length_b [5.9577] _cell_length_c [5.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAlZn] _chemical_formula_sum '[Li4 Al4 Zn4]' _cell_volume [211.4639] _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 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004257398

MgPRh2

data_[Mg1P1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [3.0438] _cell_length_b [3.5681] _cell_length_c [5.7595] _cell_angle_alpha [90.0000] _cell_angle_beta [104.6655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [MgPRh2] _chemical_formula_sum '[Mg1 P1 Rh2]' _cell_volume [60.5145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.0000 1 P P1 1 0.0000 0.5000 0.5000 1 Rh Rh2 2 0.1094 0.0000 0.2769 1 ]

ALEX_PBE

agm003710276

Tm3GeBi

data_[Tm24Ge8Bi8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.6855] _cell_length_b [7.6681] _cell_length_c [12.1252] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tm3GeBi] _chemical_formula_sum '[Tm24 Ge8 Bi8]' _cell_volume [1181.8858] _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 [ Tm Tm0 8 0.0640 0.2472 0.5523 1 Tm Tm1 8 0.1394 0.0615 0.2966 1 Tm Tm2 8 0.1788 0.4358 0.8738 1 Ge Ge3 4 0.0000 0.2249 0.7500 1 Ge Ge4 4 0.2500 0.2500 0.5000 1 Bi Bi5 8 0.1524 0.3603 0.1259 1 ]

ALEX_PBE

agm004626725

Sm6Ru2Br3N

data_[Sm12Ru4Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.8620] _cell_length_b [11.8684] _cell_length_c [7.9678] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm6Ru2Br3N] _chemical_formula_sum '[Sm12 Ru4 Br6 N2]' _cell_volume [621.7339] _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 8 0.2154 0.1550 0.1858 1 Sm Sm1 4 0.2465 0.5000 0.1859 1 Ru Ru2 4 0.0000 0.3319 0.0000 1 Br Br3 4 0.0000 0.1654 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 N N5 2 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003700582

La(Pa3Se4)2

data_[La3Pa18Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pa 1.5000 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.6992] _cell_length_b [8.6992] _cell_length_c [17.3151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La(Pa3Se4)2] _chemical_formula_sum '[La3 Pa18 Se24]' _cell_volume [1134.7937] _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 [ La La0 3 0.0000 0.0000 0.0000 1 Pa Pa1 18 0.0028 0.3715 0.9277 1 Se Se2 18 0.0050 0.2951 0.0946 1 Se Se3 6 0.0000 0.0000 0.3330 1 ]

ALEX_PBE

agm002291960

V6Sn2NO

data_[V24Sn8N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2615] _cell_length_b [8.2615] _cell_length_c [8.2615] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V6Sn2NO] _chemical_formula_sum '[V24 Sn8 N4 O4]' _cell_volume [563.8677] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 24 0.0000 0.0000 0.2476 1 Sn Sn1 8 0.2500 0.2500 0.2500 1 N N2 4 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001362363

SrScInGa

data_[Sr4Sc4In4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4529] _cell_length_b [7.4529] _cell_length_c [7.4529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrScInGa] _chemical_formula_sum '[Sr4 Sc4 In4 Ga4]' _cell_volume [413.9793] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.2500 1 Ga Ga3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm005941275

SmZr2Zn9

data_[Sm3Zr6Zn27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3148] _cell_length_b [5.3148] _cell_length_c [25.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmZr2Zn9] _chemical_formula_sum '[Sm3 Zr6 Zn27]' _cell_volume [619.0266] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.0000 0.0000 1 Zr Zr1 6 0.0000 0.0000 0.1441 1 Zn Zn2 18 0.0077 0.5039 0.9144 1 Zn Zn3 6 0.0000 0.0000 0.3355 1 Zn Zn4 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm005177212

PuTh2TcN5

data_[Pu4Th8Tc4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7667] _cell_length_b [6.7667] _cell_length_c [11.6341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PuTh2TcN5] _chemical_formula_sum '[Pu4 Th8 Tc4 N20]' _cell_volume [532.7107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.0000 0.0000 0.2500 1 Th Th1 8 0.1760 0.3240 0.0000 1 Tc Tc2 4 0.0000 0.5000 0.2500 1 N N3 16 0.1491 0.3509 0.3583 1 N N4 4 0.0000 0.0000 0.0000 1 ]

OQMD

497888

AgBiPb2

data_[Ag4Bi4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5357] _cell_length_b [7.5357] _cell_length_c [7.5357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgBiPb2] _chemical_formula_sum '[Ag4 Bi4 Pb8]' _cell_volume [427.9240] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001579276

NiPdBrCl2

data_[Ni1Pd1Br1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pd 2.2000 1.4000 0.8462 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6180] _cell_length_b [4.6180] _cell_length_c [5.5236] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiPdBrCl2] _chemical_formula_sum '[Ni1 Pd1 Br1 Cl2]' _cell_volume [117.7949] _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 [ Ni Ni0 1 0.0000 0.0000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 Br Br2 1 0.5000 0.5000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]

OQMD

575604

HoTlBi

data_[Ho4Tl4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3630] _cell_length_b [7.3630] _cell_length_c [7.3630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoTlBi] _chemical_formula_sum '[Ho4 Tl4 Bi4]' _cell_volume [399.1835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.5000 1 Tl Tl1 4 0.2500 0.2500 0.2500 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003751856

Hf4ZrIr

data_[Hf4Zr1Ir1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4835] _cell_length_b [4.4835] _cell_length_c [7.1750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Hf4ZrIr] _chemical_formula_sum '[Hf4 Zr1 Ir1]' _cell_volume [144.2313] _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 4 0.0000 0.5000 0.2737 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Ir Ir2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005592835

DyEr2Tm3

data_[Dy4Er8Tm12] 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 [C2/c] _cell_length_a [17.1258] _cell_length_b [6.9925] _cell_length_c [6.0482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0252] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [DyEr2Tm3] _chemical_formula_sum '[Dy4 Er8 Tm12]' _cell_volume [724.2880] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.1251 0.7500 1 Er Er1 8 0.1669 0.3751 0.9171 1 Tm Tm2 8 0.1670 0.1251 0.4167 1 Tm Tm3 4 0.0000 0.3752 0.2500 1 ]

ALEX_PBE

agm001153619

GdHo2Mn

data_[Gd1Ho2Mn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ho 1.2300 1.7500 1.0410 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5336] _cell_length_b [3.5336] _cell_length_c [8.5864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdHo2Mn] _chemical_formula_sum '[Gd1 Ho2 Mn1]' _cell_volume [107.2146] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Ho Ho1 2 0.0000 0.0000 0.1976 1 Mn Mn2 1 0.5000 0.5000 0.0000 1 ]

ALEX_PBE

agm002717631

Nb2GeO

data_[Nb8Ge4O4] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1451] _cell_length_b [6.1451] _cell_length_c [6.1451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nb2GeO] _chemical_formula_sum '[Nb8 Ge4 O4]' _cell_volume [232.0507] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm003303893

La2Pm2Sm3

data_[La4Pm4Sm6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.2164] _cell_length_b [3.5464] _cell_length_c [8.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [116.4384] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Pm2Sm3] _chemical_formula_sum '[La4 Pm4 Sm6]' _cell_volume [490.4186] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0784 0.0000 0.7044 1 Pm Pm1 4 0.1401 0.5000 0.4059 1 Sm Sm2 4 0.2211 0.0000 0.1465 1 Sm Sm3 2 0.0000 0.0000 0.0000 1 ]

OQMD

1456891

YCrB4

data_[Y2Cr2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1247] _cell_length_b [5.3632] _cell_length_c [6.9875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [YCrB4] _chemical_formula_sum '[Y2 Cr2 B8]' _cell_volume [117.1015] _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 0.5000 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 B B2 8 0.0000 0.3369 0.2540 1 ]

ALEX_PBE

agm001337694

MgAlSnHg

data_[Mg4Al4Sn4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1353] _cell_length_b [7.1353] _cell_length_c [7.1353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAlSnHg] _chemical_formula_sum '[Mg4 Al4 Sn4 Hg4]' _cell_volume [363.2715] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2500 0.2500 0.2500 1 Al Al1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm002000449

Re2BIr

data_[Re6B3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8226] _cell_length_b [2.8226] _cell_length_c [23.8759] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Re2BIr] _chemical_formula_sum '[Re6 B3 Ir3]' _cell_volume [164.7414] _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 [ Re Re0 6 0.0000 0.0000 0.1068 1 B B1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004249604

MgCu2Mo

data_[Mg4Cu8Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1528] _cell_length_b [6.1528] _cell_length_c [6.1528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCu2Mo] _chemical_formula_sum '[Mg4 Cu8 Mo4]' _cell_volume [232.9265] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.7500 1 Mo Mo3 4 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm001961881

ErSc2P

data_[Er3Sc6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5946] _cell_length_b [3.5946] _cell_length_c [26.2874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ErSc2P] _chemical_formula_sum '[Er3 Sc6 P3]' _cell_volume [294.1568] _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 [ Er Er0 3 -0.0000 -0.0000 0.5000 1 Sc Sc1 6 0.0000 0.0000 0.2760 1 P P2 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm001180466

NaCd4Bi

data_[Na4Cd16Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.4888] _cell_length_b [8.4888] _cell_length_c [8.4888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaCd4Bi] _chemical_formula_sum '[Na4 Cd16 Bi4]' _cell_volume [611.7089] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Cd Cd1 16 0.1253 0.1253 0.3747 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004505141

Tm3Th3InTc2

data_[Tm3Th3In1Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8477] _cell_length_b [7.8477] _cell_length_c [4.3927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Th3InTc2] _chemical_formula_sum '[Tm3 Th3 In1 Tc2]' _cell_volume [234.2880] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 3 0.0000 0.2649 0.5000 1 Th Th1 3 0.0000 0.5771 0.0000 1 In In2 1 0.0000 0.0000 0.0000 1 Tc Tc3 2 0.3333 0.6667 0.5000 1 ]

ALEX_PBE

agm005141202

Tb2InGa2Rh5

data_[Tb4In2Ga4Rh10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8719] _cell_length_b [9.8719] _cell_length_c [3.5936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Tb2InGa2Rh5] _chemical_formula_sum '[Tb4 In2 Ga4 Rh10]' _cell_volume [350.2159] _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 0.1746 0.3254 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.1234 0.6234 0.0000 1 Rh Rh3 8 0.0685 0.7913 0.5000 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm004210649

LiAgTe2

data_[Li2Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2107] _cell_length_b [5.4704] _cell_length_c [8.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiAgTe2] _chemical_formula_sum '[Li2 Ag2 Te4]' _cell_volume [195.7035] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.5000 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0000 0.5000 0.2539 1 ]

ALEX_PBE

agm004313356

SrOs2Pb

data_[Sr1Os2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Os 2.2000 1.3000 0.6730 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1123] _cell_length_b [3.1123] _cell_length_c [8.7489] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrOs2Pb] _chemical_formula_sum '[Sr1 Os2 Pb1]' _cell_volume [84.7461] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.7864 1 Os Os1 1 0.0000 0.0000 0.0490 1 Os Os2 1 0.5000 0.5000 0.2156 1 Pb Pb3 1 0.0000 0.0000 0.4490 1 ]

ALEX_PBE

agm005487618

Hg3Os4

data_[Hg6Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [2.8710] _cell_length_b [2.8710] _cell_length_c [29.7044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hg3Os4] _chemical_formula_sum '[Hg6 Os8]' _cell_volume [244.8504] _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 [ Hg Hg0 4 0.0000 0.0000 0.2956 1 Hg Hg1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.0000 0.0000 0.1297 1 Os Os3 4 0.0000 0.0000 0.4243 1 ]

OQMD

1066683

PuSiNO

data_[Pu4Si4N4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.8329] _cell_length_b [6.5321] _cell_length_c [5.2382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [PuSiNO] _chemical_formula_sum '[Pu4 Si4 N4 O4]' _cell_volume [233.8001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 4 0.1766 0.0498 0.7500 1 Si Si1 4 0.3445 0.5911 0.7500 1 N N2 4 0.1486 0.0840 0.2500 1 O O3 4 0.5000 0.0000 0.0000 1 ]

ALEX_PBE

agm002006124

Pu2ZrIr

data_[Pu6Zr3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Zr 1.3300 1.5500 0.8600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9406] _cell_length_b [2.9406] _cell_length_c [33.7548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu2ZrIr] _chemical_formula_sum '[Pu6 Zr3 Ir3]' _cell_volume [252.7810] _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 [ Pu Pu0 6 0.0000 0.0000 0.0932 1 Zr Zr1 3 0.0000 0.0000 0.0000 1 Ir Ir2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm001815447

Pm2ThI

data_[Pm2Th1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7312] _cell_length_b [3.7312] _cell_length_c [9.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm2ThI] _chemical_formula_sum '[Pm2 Th1 I1]' _cell_volume [134.4902] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.2479 1 Th Th1 1 0.5000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm005537363

Nd5Dy6

data_[Nd10Dy12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.6271] _cell_length_b [8.2008] _cell_length_c [16.1208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd5Dy6] _chemical_formula_sum '[Nd10 Dy12]' _cell_volume [743.9122] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3379 1 Nd Nd1 4 0.0000 0.5000 0.3012 1 Nd Nd2 2 0.0000 0.5000 0.0000 1 Dy Dy3 8 0.0000 0.2049 0.1361 1 Dy Dy4 4 0.0000 0.2944 0.5000 1 ]

ALEX_PBE

agm003765868

Li6CuPd

data_[Li6Cu1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3] _cell_length_a [4.9491] _cell_length_b [4.9491] _cell_length_c [4.9491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [200] _chemical_formula_structural [Li6CuPd] _chemical_formula_sum '[Li6 Cu1 Pd1]' _cell_volume [121.2202] _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 6 0.0000 0.2526 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001169775

PrGdAg4

data_[Pr4Gd4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Gd 1.2000 1.8000 1.0750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1684] _cell_length_b [8.1684] _cell_length_c [8.1684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrGdAg4] _chemical_formula_sum '[Pr4 Gd4 Ag16]' _cell_volume [545.0214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.0000 1 Gd Gd1 4 0.2500 0.2500 0.2500 1 Ag Ag2 16 0.1247 0.3753 0.8753 1 ]

ALEX_PBE

agm004577376

K2Ac(NO3)2

data_[K2Ac1N2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ac 1.1000 1.9500 1.2600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.7067] _cell_length_b [5.7067] _cell_length_c [6.5438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [K2Ac(NO3)2] _chemical_formula_sum '[K2 Ac1 N2 O6]' _cell_volume [184.5613] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.3665 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 N N2 2 0.3333 0.6667 0.8341 1 O O3 6 0.2003 0.4006 0.7641 1 ]

ALEX_PBE

agm002547321

KNa3Rh

data_[K1Na3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5054] _cell_length_b [5.5054] _cell_length_c [5.5054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KNa3Rh] _chemical_formula_sum '[K1 Na3 Rh1]' _cell_volume [166.8693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Na Na1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.5000 0.5000 0.5000 1 ]

ALEX_PBE

agm001336420

NaLaHoSn

data_[Na4La4Ho4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7186] _cell_length_b [7.7186] _cell_length_c [7.7186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaLaHoSn] _chemical_formula_sum '[Na4 La4 Ho4 Sn4]' _cell_volume [459.8515] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 La La1 4 0.2500 0.2500 0.7500 1 Ho Ho2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm001369025

CeDyTlZn

data_[Ce4Dy4Tl4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4896] _cell_length_b [7.4896] _cell_length_c [7.4896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CeDyTlZn] _chemical_formula_sum '[Ce4 Dy4 Tl4 Zn4]' _cell_volume [420.1186] _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 [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 Zn Zn3 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002735610

IrAuSe2

data_[Ir4Au4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5484] _cell_length_b [6.5484] _cell_length_c [6.5484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [IrAuSe2] _chemical_formula_sum '[Ir4 Au4 Se8]' _cell_volume [280.8107] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 Se Se2 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm004611107

Ac6Rh3S2Cl

data_[Ac12Rh6S4Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.6125] _cell_length_b [4.2645] _cell_length_c [9.1186] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3111] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6Rh3S2Cl] _chemical_formula_sum '[Ac12 Rh6 S4 Cl2]' _cell_volume [724.0506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0045 0.0000 0.7271 1 Ac Ac1 4 0.1632 0.5000 0.5913 1 Ac Ac2 4 0.1759 0.5000 0.0744 1 Rh Rh3 4 0.1653 0.0000 0.8312 1 Rh Rh4 2 0.0000 0.5000 0.5000 1 S S5 4 0.1644 0.0000 0.3275 1 Cl Cl6 2 0.0000 0.5000 0.0000 1 ]

OQMD

781582

ZnCrMoW

data_[Zn4Cr4Mo4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1820] _cell_length_b [6.1820] _cell_length_c [6.1820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZnCrMoW] _chemical_formula_sum '[Zn4 Cr4 Mo4 W4]' _cell_volume [236.2569] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.5000 1 Mo Mo2 4 0.0000 0.0000 0.0000 1 W W3 4 0.2500 0.2500 0.7500 1 ]

ALEX_PBE

agm004404328

Tc2OsRu

data_[Tc4Os2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.0728] _cell_length_b [2.7210] _cell_length_c [4.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7915] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tc2OsRu] _chemical_formula_sum '[Tc4 Os2 Ru2]' _cell_volume [114.8665] _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 [ Tc Tc0 4 0.2491 0.0000 0.2487 1 Ru Ru1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm004195885

Fe2AuBr

data_[Fe4Au2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1410] _cell_length_b [3.2027] _cell_length_c [10.4233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Fe2AuBr] _chemical_formula_sum '[Fe4 Au2 Br2]' _cell_volume [138.2358] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.0000 0.8068 1 Fe Fe1 2 0.5000 0.0000 0.9502 1 Au Au2 2 0.0000 0.0000 0.5175 1 Br Br3 2 0.5000 0.0000 0.2323 1 ]

ALEX_PBE

agm004460499

AlO

data_[Al8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [6.0159] _cell_length_b [6.0159] _cell_length_c [6.0159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [AlO] _chemical_formula_sum '[Al8 O8]' _cell_volume [217.7261] _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 [ Al Al0 8 0.1749 0.1749 0.8251 1 O O1 8 0.1497 0.1497 0.1497 1 ]

ALEX_PBE

agm005056551

Ho4GeBiC

data_[Ho16Ge4Bi4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.7258] _cell_length_b [15.4805] _cell_length_c [6.7382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho4GeBiC] _chemical_formula_sum '[Ho16 Ge4 Bi4 C4]' _cell_volume [701.5805] _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 8 0.2500 0.2500 0.0000 1 Ho Ho1 4 0.0000 0.0964 0.7500 1 Ho Ho2 4 0.0000 0.4157 0.7500 1 Ge Ge3 4 0.0000 0.3861 0.2500 1 Bi Bi4 4 0.0000 0.1039 0.2500 1 C C5 4 0.0000 0.2543 0.7500 1 ]

ALEX_PBE

agm004737826

Ce2SeCl2O

data_[Ce4Se2Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.0292] _cell_length_b [8.1271] _cell_length_c [8.1802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ce2SeCl2O] _chemical_formula_sum '[Ce4 Se2 Cl4 O2]' _cell_volume [267.8692] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.1701 0.7803 1 Ce Ce1 2 0.5000 0.4213 0.2570 1 Se Se2 2 0.0000 0.4411 0.5199 1 Cl Cl3 2 0.0000 0.1750 0.1431 1 Cl Cl4 2 0.5000 0.0819 0.4504 1 O O5 2 0.5000 0.2983 0.8036 1 ]

ALEX_PBE

agm005997653

Ce(Pr2Y5)2

data_[Ce2Pr8Y20] 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 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [11.3715] _cell_length_b [11.3715] _cell_length_c [8.0257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(Pr2Y5)2] _chemical_formula_sum '[Ce2 Pr8 Y20]' _cell_volume [1037.8059] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pr Pr1 8 0.2261 0.2261 0.0000 1 Y Y2 16 0.0000 0.2067 0.2927 1 Y Y3 4 0.0000 0.5000 0.2500 1 ]

ALEX_PBE

agm003324155

Tb7(GaAu)2

data_[Tb14Ga4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.8570] _cell_length_b [10.9558] _cell_length_c [7.2747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb7(GaAu)2] _chemical_formula_sum '[Tb14 Ga4 Au4]' _cell_volume [626.2078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2500 0.2500 0.2243 1 Tb Tb1 4 0.0000 0.5000 0.2357 1 Tb Tb2 2 0.0000 0.0000 0.5000 1 Ga Ga3 4 0.1658 0.0000 0.0000 1 Au Au4 4 0.0000 0.2921 0.5000 1 ]

QE_TB

JQE-689306

OsPt

data_[Os1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.2918] _cell_length_b [5.2918] _cell_length_c [8.4668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [OsPt] _chemical_formula_sum '[Os1 Pt1]' _cell_volume [237.0956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1 Pt Pt1 1 0.0000 0.0000 0.2166 1 ]

ALEX_PBE

agm002914657

Sr(CaSn)2

data_[Sr2Ca4Sn4] 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 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.0455] _cell_length_b [5.0455] _cell_length_c [13.7003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(CaSn)2] _chemical_formula_sum '[Sr2 Ca4 Sn4]' _cell_volume [348.7636] _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 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.0000 0.5000 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.3952 1 ]

OQMD

1562472

LaGd(GaBr)2

data_[La1Gd1Ga2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Gd 1.2000 1.8000 1.0750 Ga 1.8100 1.3000 0.7600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.2424] _cell_length_b [4.2424] _cell_length_c [11.5188] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaGd(GaBr)2] _chemical_formula_sum '[La1 Gd1 Ga2 Br2]' _cell_volume [179.5419] _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 0.6829 1 Gd Gd1 1 0.0000 0.0000 0.3162 1 Ga Ga2 1 0.3333 0.6667 0.5230 1 Ga Ga3 1 0.6667 0.3333 0.4662 1 Br Br4 1 0.3333 0.6667 0.1658 1 Br Br5 1 0.6667 0.3333 0.8459 1 ]

ALEX_PBE

agm001175584

LaErGa4

data_[La4Er4Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9312] _cell_length_b [7.9312] _cell_length_c [7.9312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaErGa4] _chemical_formula_sum '[La4 Er4 Ga16]' _cell_volume [498.9126] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.0000 1 Er Er1 4 0.2500 0.2500 0.7500 1 Ga Ga2 16 0.1250 0.1250 0.3750 1 ]

ALEX_PBE

agm002503059

KPt3I

data_[K1Pt3I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pt 2.2800 1.3500 0.8050 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0872] _cell_length_b [5.0872] _cell_length_c [5.0872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KPt3I] _chemical_formula_sum '[K1 Pt3 I1]' _cell_volume [131.6554] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Pt Pt1 3 0.0000 0.0000 0.5000 1 I I2 1 0.0000 0.0000 0.0000 1 ]

OQMD

1731160

MnZn(CO3)2

data_[Mn3Zn3C6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.7282] _cell_length_b [4.7282] _cell_length_c [15.0987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [MnZn(CO3)2] _chemical_formula_sum '[Mn3 Zn3 C6 O18]' _cell_volume [292.3257] _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 [ Mn Mn0 3 0.0000 0.0000 0.0000 1 Zn Zn1 3 -0.0000 0.0000 0.5000 1 C C2 6 0.0000 0.0000 0.2476 1 O O3 18 0.0084 0.2778 0.2482 1 ]

QE_TB

JQE-733949

Zn2Re

data_[Zn4Re2] 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 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.2782] _cell_length_b [4.0255] _cell_length_c [2.5765] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2573] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2Re] _chemical_formula_sum '[Zn4 Re2]' _cell_volume [83.2157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.1681 0.0000 0.6480 1 Re Re1 2 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005743597

Tb3InSn2

data_[Tb12In4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.4596] _cell_length_b [4.6272] _cell_length_c [11.6728] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb3InSn2] _chemical_formula_sum '[Tb12 In4 Sn8]' _cell_volume [672.9710] _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 0.0379 0.7500 0.3778 1 Tb Tb1 4 0.1379 0.2500 0.9241 1 Tb Tb2 4 0.2045 0.7500 0.6865 1 In In3 4 0.1409 0.7500 0.1333 1 Sn Sn4 4 0.0058 0.2500 0.1802 1 Sn Sn5 4 0.1813 0.2500 0.4709 1 ]

OQMD

829038

LaYbIr

data_[La4Yb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Yb 1.1000 1.7500 1.0840 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6709] _cell_length_b [6.6709] _cell_length_c [6.6709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaYbIr] _chemical_formula_sum '[La4 Yb4 Ir4]' _cell_volume [296.8606] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Yb Yb1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm002818934

CoPb2Se

data_[Co4Pb8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.2792] _cell_length_b [6.2792] _cell_length_c [12.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CoPb2Se] _chemical_formula_sum '[Co4 Pb8 Se4]' _cell_volume [495.0234] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0000 0.0000 0.5000 1 Pb Pb1 8 0.1992 0.2500 0.6250 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]

OQMD

412506

PmCo2Ni

data_[Pm4Co8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1258] _cell_length_b [6.1258] _cell_length_c [6.1258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PmCo2Ni] _chemical_formula_sum '[Pm4 Co8 Ni4]' _cell_volume [229.8748] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005192516

RbNaHgPd

data_[Rb3Na3Hg3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Na 0.9300 1.8000 1.1600 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.8773] _cell_length_b [4.8773] _cell_length_c [18.8581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [RbNaHgPd] _chemical_formula_sum '[Rb3 Na3 Hg3 Pd3]' _cell_volume [388.5011] _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 [ Rb Rb0 3 0.0000 0.0000 0.8178 1 Na Na1 3 0.0000 0.0000 0.0094 1 Hg Hg2 3 0.0000 0.0000 0.2813 1 Pd Pd3 3 0.0000 0.0000 0.6173 1 ]

ALEX_PBE

agm003816726

InCu2P

data_[In1Cu2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0189] _cell_length_b [4.0189] _cell_length_c [3.8860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InCu2P] _chemical_formula_sum '[In1 Cu2 P1]' _cell_volume [62.7631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 P P2 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm005863074

Ta2Nb2Re

data_[Ta16Nb16Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.6670] _cell_length_b [8.7389] _cell_length_c [15.3780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Ta2Nb2Re] _chemical_formula_sum '[Ta16 Nb16 Re8]' _cell_volume [761.5756] _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 [ Ta Ta0 8 0.0000 0.0000 0.1862 1 Ta Ta1 8 0.2323 0.0000 0.0000 1 Nb Nb2 16 0.0000 0.1662 0.3857 1 Re Re3 8 0.2500 0.2500 0.2500 1 ]

ALEX_PBE

agm005002408

LiAlZnAu2

data_[Li2Al2Zn2Au4] 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 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.0475] _cell_length_b [3.2498] _cell_length_c [7.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [106.1615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LiAlZnAu2] _chemical_formula_sum '[Li2 Al2 Zn2 Au4]' _cell_volume [169.2388] _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 0.3552 0.7500 0.3503 1 Al Al1 2 0.4068 0.7500 0.8314 1 Zn Zn2 2 0.0158 0.2500 0.2486 1 Au Au3 2 0.2112 0.2500 0.5888 1 Au Au4 2 0.2230 0.2500 0.0167 1 ]

ALEX_PBE

agm001726088

LaCuN2O

data_[La1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 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 [3.8121] _cell_length_b [3.8121] _cell_length_c [4.0680] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaCuN2O] _chemical_formula_sum '[La1 Cu1 N2 O1]' _cell_volume [59.1157] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 N N2 2 0.0000 0.5000 0.0000 1 O O3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004438177

Li2MnSb

data_[Li2Mn1Sb1] 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 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5298] _cell_length_b [3.5298] _cell_length_c [6.0268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Li2MnSb] _chemical_formula_sum '[Li2 Mn1 Sb1]' _cell_volume [75.0899] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0035 1 Li Li1 1 0.5000 0.5000 0.2525 1 Mn Mn2 1 0.0000 0.0000 0.5149 1 Sb Sb3 1 0.5000 0.5000 0.7290 1 ]

ALEX_PBE

agm002006648

Na2NdPb

data_[Na6Nd3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.4802] _cell_length_b [3.4802] _cell_length_c [37.9889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na2NdPb] _chemical_formula_sum '[Na6 Nd3 Pb3]' _cell_volume [398.4738] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 6 0.0000 0.0000 0.0918 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Pb Pb2 3 -0.0000 -0.0000 0.5000 1 ]

ALEX_PBE

agm003692127

Sc6Pd12Rh

data_[Sc18Pd36Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8974] _cell_length_b [9.8974] _cell_length_c [11.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sc6Pd12Rh] _chemical_formula_sum '[Sc18 Pd36 Rh3]' _cell_volume [980.5138] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 18 0.0207 0.5904 0.7295 1 Pd Pd1 18 0.0435 0.8590 0.8179 1 Pd Pd2 18 0.0580 0.1951 0.4028 1 Rh Rh3 3 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm005894848

CeHoAg3

data_[Ce4Ho4Ag12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ho 1.2300 1.7500 1.0410 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4111] _cell_length_b [28.3930] _cell_length_c [4.8668] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeHoAg3] _chemical_formula_sum '[Ce4 Ho4 Ag12]' _cell_volume [471.3603] _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 [ Ce Ce0 4 0.0000 0.4244 0.7500 1 Ho Ho1 4 0.0000 0.2892 0.2500 1 Ag Ag2 4 0.0000 0.0243 0.7500 1 Ag Ag3 4 0.0000 0.1227 0.7500 1 Ag Ag4 4 0.0000 0.1790 0.2500 1 ]

ALEX_PBE

agm005480438

IrPbW4

data_[Ir4Pb4W16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pb 2.3300 1.8000 1.1225 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5440] _cell_length_b [7.5440] _cell_length_c [7.5440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [IrPbW4] _chemical_formula_sum '[Ir4 Pb4 W16]' _cell_volume [429.3416] _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 [ Ir Ir0 4 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.2500 0.2500 0.2500 1 W W2 16 0.1246 0.3754 0.8754 1 ]

ALEX_SCAN

agm001431369

SrMnCu2Se

data_[Sr1Mn1Cu2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0507] _cell_length_b [5.0507] _cell_length_c [5.5273] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMnCu2Se] _chemical_formula_sum '[Sr1 Mn1 Cu2 Se1]' _cell_volume [141.0024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]

ALEX_PBE

agm004777066

YPu2MnN4

data_[Y4Pu8Mn4N16] 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 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3160] _cell_length_b [11.3613] _cell_length_c [11.4686] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YPu2MnN4] _chemical_formula_sum '[Y4 Pu8 Mn4 N16]' _cell_volume [432.0698] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3917 0.7500 1 Pu Pu1 8 0.0000 0.1318 0.5526 1 Mn Mn2 4 0.0000 0.3444 0.2500 1 N N3 8 0.0000 0.2296 0.1235 1 N N4 4 0.0000 0.0520 0.7500 1 N N5 4 0.0000 0.5000 0.0000 1 ]

ALEX_PBE

agm005617664

HoEr3Tl2

data_[Ho2Er6Tl4] 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 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.0499] _cell_length_b [9.8902] _cell_length_c [6.7795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HoEr3Tl2] _chemical_formula_sum '[Ho2 Er6 Tl4]' _cell_volume [338.5955] _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 2 0.0000 0.0419 0.0466 1 Er Er1 2 0.0000 0.3127 0.6707 1 Er Er2 2 0.5000 0.1888 0.3292 1 Er Er3 2 0.5000 0.4579 0.9537 1 Tl Tl4 2 0.0000 0.3670 0.2078 1 Tl Tl5 2 0.5000 0.1331 0.7920 1 ]

ALEX_SCAN

agm003836338

Hg2TeOs

data_[Hg4Te2Os2] 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 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [2.9652] _cell_length_b [5.1558] _cell_length_c [11.0251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Hg2TeOs] _chemical_formula_sum '[Hg4 Te2 Os2]' _cell_volume [168.5527] _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 [ Hg Hg0 4 0.0000 0.0000 0.2855 1 Te Te1 2 0.0000 0.5000 0.0000 1 Os Os2 2 0.0000 0.5000 0.5000 1 ]

ALEX_PBE

agm005841372

Tl2Pd9Pt

data_[Tl2Pd9Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0351] _cell_length_b [4.0351] _cell_length_c [12.1290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2Pd9Pt] _chemical_formula_sum '[Tl2 Pd9 Pt1]' _cell_volume [197.4839] _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 0.0000 0.3299 1 Pd Pd1 4 0.0000 0.5000 0.1596 1 Pd Pd2 2 0.0000 0.5000 0.5000 1 Pd Pd3 2 0.5000 0.5000 0.3288 1 Pd Pd4 1 0.5000 0.5000 0.0000 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 ]

ALEX_PBE

agm004497677

K2PmZn3F12

data_[K6Pm3Zn9F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.5867] _cell_length_b [7.5867] _cell_length_c [16.6473] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2PmZn3F12] _chemical_formula_sum '[K6 Pm3 Zn9 F36]' _cell_volume [829.8061] _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 6 0.0000 0.0000 0.3829 1 Pm Pm1 3 0.0000 0.0000 0.0000 1 Zn Zn2 9 0.0000 0.5000 0.5000 1 F F3 18 0.0116 0.5058 0.3794 1 F F4 18 0.0828 0.5414 0.8125 1 ]