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agm004565797
CeCs2F2I4
data_[Cs4Ce2I8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3724] _cell_length_b [8.8908] _cell_length_c [6.6708] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3593] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Ce(I2F)2] _chemical_formula_sum '[Cs4 Ce2 I8 F4]' _cell_volume [764.7699] _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 0.1791 0.5000 0.8430 1 Ce Ce1 2 0.0000 0.0000 0.5000 1 I I2 8 0.0992 0.2535 0.3016 1 F F3 4 0.1311 0.0000 0.7582 1 ]
agm001197696
AlSmSn2
data_[Sm1Al1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Al 1.6100 1.2500 0.6750 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6062] _cell_length_b [4.6062] _cell_length_c [4.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmAlSn2] _chemical_formula_sum '[Sm1 Al1 Sn2]' _cell_volume [98.5024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.5000 1 Al Al1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 ]
agm001396788
BaBiCaPd
data_[Ba4Ca4Bi4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9272] _cell_length_b [7.9272] _cell_length_c [7.9272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaCaBiPd] _chemical_formula_sum '[Ba4 Ca4 Bi4 Pd4]' _cell_volume [498.1429] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 Ca Ca1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 Pd Pd3 4 0.2500 0.2500 0.2500 1 ]
agm003079518
Co3HSi
data_[Co12Si4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.5928] _cell_length_b [5.0430] _cell_length_c [4.2842] _cell_angle_alpha [90.0000] _cell_angle_beta [104.5768] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Co3SiH] _chemical_formula_sum '[Co12 Si4 H4]' _cell_volume [179.6766] _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 0.1532 0.2475 0.2152 1 Co Co1 4 0.4368 0.2501 0.6390 1 Co Co2 2 0.1928 0.5000 0.7305 1 Co Co3 2 0.3912 0.0000 0.1346 1 Si Si4 2 0.1816 0.0000 0.7007 1 Si Si5 2 0.4182 0.5000 0.1348 1 H H6 2 0.0435 0.5000 0.9374 1 H H7 2 0.2892 0.5000 0.4567 1 ]
agm005894273
NRu2W3
data_[Ru8W12N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_132] _cell_length_a [6.8603] _cell_length_b [6.8603] _cell_length_c [6.8603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [213] _chemical_formula_structural [Ru2W3N] _chemical_formula_sum '[Ru8 W12 N4]' _cell_volume [322.8712] _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 [ Ru Ru0 8 0.0635 0.0635 0.0635 1 W W1 12 0.0463 0.8750 0.7037 1 N N2 4 0.1250 0.6250 0.8750 1 ]
agm004532686
Al4GaSr2Zn3
data_[Sr2Al4Zn3Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3806] _cell_length_b [4.3806] _cell_length_c [11.0407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Sr2Al4Zn3Ga] _chemical_formula_sum '[Sr2 Al4 Zn3 Ga1]' _cell_volume [211.8710] _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 2 0.0000 0.5000 0.7467 1 Al Al1 2 0.0000 0.5000 0.3675 1 Al Al2 1 0.0000 0.0000 0.0000 1 Al Al3 1 0.5000 0.5000 0.0000 1 Zn Zn4 2 0.0000 0.5000 0.1356 1 Zn Zn5 1 0.0000 0.0000 0.5000 1 Ga Ga6 1 0.5000 0.5000 0.5000 1 ]
agm004468435
AsPb
data_[As8Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.0993] _cell_length_b [7.5115] _cell_length_c [10.1289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [AsPb] _chemical_formula_sum '[As8 Pb8]' _cell_volume [464.0534] _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 [ As As0 4 0.0982 0.6211 0.0320 1 As As1 4 0.1920 0.9001 0.4211 1 Pb Pb2 4 0.0004 0.8369 0.7988 1 Pb Pb3 4 0.0063 0.4987 0.3704 1 ]
agm001507699
FIO2Tc
data_[Tc1I1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7808] _cell_length_b [3.7808] _cell_length_c [5.6029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcIO2F] _chemical_formula_sum '[Tc1 I1 O2 F1]' _cell_volume [80.0910] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 I I1 1 0.0000 0.0000 0.5000 1 O O2 2 0.0000 0.5000 0.0000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm004223299
IrSr2Tl
data_[Sr8Tl4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4476] _cell_length_b [7.4476] _cell_length_c [7.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sr2TlIr] _chemical_formula_sum '[Sr8 Tl4 Ir4]' _cell_volume [413.0951] _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 Sr Sr1 4 0.2500 0.2500 0.2500 1 Tl Tl2 4 0.2500 0.2500 0.7500 1 Ir Ir3 4 0.0000 0.0000 0.5000 1 ]
agm002731291
AuSSc2
data_[Sc8Au4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7132] _cell_length_b [6.7132] _cell_length_c [6.7132] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sc2AuS] _chemical_formula_sum '[Sc8 Au4 S4]' _cell_volume [302.5427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2500 0.2500 0.2500 1 Au Au1 4 0.0000 0.0000 0.5000 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm002309702
In3RhYb2
data_[Yb4In6Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9273] _cell_length_b [5.9273] _cell_length_c [9.1843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Yb2In3Rh] _chemical_formula_sum '[Yb4 In6 Rh2]' _cell_volume [279.4441] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.3333 0.6667 0.4457 1 In In1 6 0.1648 0.3295 0.7500 1 Rh Rh2 2 0.0000 0.0000 0.0000 1 ]
oqmd-9207798
C2Ir4SSb
data_[Sb1Ir4C2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.3837] _cell_length_b [3.3837] _cell_length_c [11.4277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [SbIr4C2S] _chemical_formula_sum '[Sb1 Ir4 C2 S1]' _cell_volume [113.3124] _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 [ Sb Sb0 1 0.6667 0.3333 0.5000 1 Ir Ir1 2 0.0000 0.0000 0.3294 1 Ir Ir2 2 0.6667 0.3333 0.1543 1 C C3 2 0.3333 0.6667 0.2272 1 S S4 1 0.0000 0.0000 0.0000 1 ]
agm002671619
FIrRb2
data_[Rb8Ir4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0838] _cell_length_b [8.0838] _cell_length_c [8.0838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2IrF] _chemical_formula_sum '[Rb8 Ir4 F4]' _cell_volume [528.2615] _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 Ir Ir1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm006089512
In3Nd6Th
data_[Nd12Th2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.2232] _cell_length_b [5.3392] _cell_length_c [11.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2334] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Nd6ThIn3] _chemical_formula_sum '[Nd12 Th2 In6]' _cell_volume [621.7199] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0660 0.7500 0.9048 1 Nd Nd1 2 0.1370 0.7500 0.2268 1 Nd Nd2 2 0.1771 0.2500 0.7121 1 Nd Nd3 2 0.2715 0.7500 0.5201 1 Nd Nd4 2 0.3584 0.2500 0.3053 1 Nd Nd5 2 0.4558 0.7500 0.0975 1 Th Th6 2 0.0461 0.2500 0.4079 1 In In7 2 0.2421 0.2500 0.0178 1 In In8 2 0.3556 0.7500 0.8087 1 In In9 2 0.4593 0.2500 0.6053 1 ]
agm001758276
AuClOP2
data_[P2Au1Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8227] _cell_length_b [4.8227] _cell_length_c [4.8635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [P2AuClO] _chemical_formula_sum '[P2 Au1 Cl1 O1]' _cell_volume [113.1174] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0000 0.5000 0.0000 1 Au Au1 1 0.0000 0.0000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
agm005510924
HgLa2
data_[La8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.1534] _cell_length_b [7.1534] _cell_length_c [8.2870] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La2Hg] _chemical_formula_sum '[La8 Hg4]' _cell_volume [367.2438] _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 6 0.1813 0.3626 0.7500 1 La La1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.3333 0.6667 0.0765 1 ]
agm002018259
InIrSe3
data_[In6Ir6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [6.7389] _cell_length_b [6.7389] _cell_length_c [17.4860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [InIrSe3] _chemical_formula_sum '[In6 Ir6 Se18]' _cell_volume [687.7104] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 6 0.0000 0.0000 0.1010 1 Ir Ir1 6 0.0000 0.0000 0.4004 1 Se Se2 9 0.0000 0.2695 0.5000 1 Se Se3 9 0.0000 0.6712 0.0000 1 ]
agm003700357
Ag6Br8Cs
data_[Cs3Ag18Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.7157] _cell_length_b [11.7157] _cell_length_c [12.1185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Cs(Ag3Br4)2] _chemical_formula_sum '[Cs3 Ag18 Br24]' _cell_volume [1440.5229] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Ag Ag1 18 0.0506 0.8240 0.5858 1 Br Br2 18 0.0074 0.6958 0.0947 1 Br Br3 6 0.0000 0.0000 0.3190 1 ]
oqmd-7162566
Ga2ScSn
data_[Sc4Ga8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0179] _cell_length_b [7.0179] _cell_length_c [7.0179] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScGa2Sn] _chemical_formula_sum '[Sc4 Ga8 Sn4]' _cell_volume [345.6397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.2500 0.2500 0.7500 1 ]
mp-2232561
Cd2Co4MgO8
data_[Mg2Cd4Co8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.6079] _cell_length_b [5.8663] _cell_length_c [6.5184] _cell_angle_alpha [90.0000] _cell_angle_beta [124.2202] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgCd2(CoO2)4] _chemical_formula_sum '[Mg2 Cd4 Co8 O16]' _cell_volume [335.4082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0925 0.0000 0.3712 1 Cd Cd1 2 0.0796 0.0000 0.8833 1 Cd Cd2 2 0.4115 0.0000 0.9188 1 Co Co3 4 0.3458 0.2528 0.3691 1 Co Co4 2 0.1141 0.5000 0.4028 1 Co Co5 2 0.1626 0.5000 0.8478 1 O O6 4 0.0750 0.2637 0.5806 1 O O7 4 0.1223 0.2642 0.1836 1 O O8 2 0.3279 0.0000 0.5431 1 O O9 2 0.3343 0.0000 0.1636 1 O O10 2 0.3478 0.5000 0.5637 1 O O11 2 0.3560 0.5000 0.1746 1 ]
agm003656505
SeTb4Te5
data_[Tb8Te10Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.8854] _cell_length_b [4.3074] _cell_length_c [8.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb4Te5Se] _chemical_formula_sum '[Tb8 Te10 Se2]' _cell_volume [688.9836] _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 0.0026 0.0000 0.2502 1 Tb Tb1 4 0.1691 0.5000 0.0950 1 Te Te2 4 0.1641 0.0000 0.8344 1 Te Te3 4 0.1644 0.0000 0.3352 1 Te Te4 2 0.0000 0.5000 0.5000 1 Se Se5 2 0.0000 0.5000 0.0000 1 ]
agm004752574
Ir2PaPdSi2
data_[Pa1Si2Ir2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1876] _cell_length_b [4.1876] _cell_length_c [6.5694] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [PaSi2Ir2Pd] _chemical_formula_sum '[Pa1 Si2 Ir2 Pd1]' _cell_volume [99.7670] _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 [ Pa Pa0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.3203 1 Ir Ir2 2 0.3333 0.6667 0.7256 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
agm003400063
DyHg2Sm2
data_[Sm4Dy2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.8294] _cell_length_b [7.0161] _cell_length_c [8.4633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sm2DyHg2] _chemical_formula_sum '[Sm4 Dy2 Hg4]' _cell_volume [286.7670] _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 4 0.0000 0.5000 0.1948 1 Dy Dy1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.2171 0.5000 1 ]
agm004097996
CrLiTe2
data_[Li2Cr2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9958] _cell_length_b [6.5153] _cell_length_c [7.8223] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [LiCrTe2] _chemical_formula_sum '[Li2 Cr2 Te4]' _cell_volume [203.6467] _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 0.5000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.0000 1 Te Te2 4 0.0000 0.0000 0.2671 1 ]
agm005692191
ErHo2Pd
data_[Ho8Er4Pd4] 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 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.9687] _cell_length_b [9.6174] _cell_length_c [6.4316] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ho2ErPd] _chemical_formula_sum '[Ho8 Er4 Pd4]' _cell_volume [431.0505] _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 0.1825 0.0589 0.3230 1 Er Er1 4 0.0232 0.2500 0.8698 1 Pd Pd2 4 0.1085 0.7500 0.5538 1 ]
agm001040523
GaHgPm
data_[Pm8Ga8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [5.9460] _cell_length_b [11.2179] _cell_length_c [9.0161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [PmGaHg] _chemical_formula_sum '[Pm8 Ga8 Hg8]' _cell_volume [601.3906] _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 [ Pm Pm0 8 0.0000 0.0000 0.9731 1 Ga Ga1 8 0.0000 0.0000 0.3114 1 Hg Hg2 8 0.0000 0.0000 0.6220 1 ]
mp-1523205
EuNbO6SmSr
data_[Sr4Sm4Eu4Nb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Eu 1.2000 1.8500 1.1985 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P222] _cell_length_a [8.4778] _cell_length_b [8.4817] _cell_length_c [8.4845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [16] _chemical_formula_structural [SrSmEuNbO6] _chemical_formula_sum '[Sr4 Sm4 Eu4 Nb4 O24]' _cell_volume [610.0902] _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 1 0.0000 0.0000 0.5000 1 Sr Sr1 1 0.0000 0.5000 0.0000 1 Sr Sr2 1 0.0000 0.5000 0.5000 1 Sr Sr3 1 0.5000 0.0000 0.5000 1 Sm Sm4 4 0.2501 0.2499 0.7501 1 Eu Eu5 1 0.0000 0.0000 0.0000 1 Eu Eu6 1 0.5000 0.0000 0.0000 1 Eu Eu7 1 0.5000 0.5000 0.0000 1 Eu Eu8 1 0.5000 0.5000 0.5000 1 Nb Nb9 4 0.2506 0.2496 0.2499 1 O O10 4 0.0172 0.2870 0.2035 1 O O11 4 0.2039 0.0170 0.2868 1 O O12 4 0.2135 0.2963 0.4828 1 O O13 4 0.2893 0.2021 0.0165 1 O O14 4 0.2981 0.4831 0.2109 1 O O15 4 0.4834 0.2126 0.2960 1 ]
agm001333038
AgAuNpSn
data_[Np4Ag4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0898] _cell_length_b [7.0898] _cell_length_c [7.0898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpAgSnAu] _chemical_formula_sum '[Np4 Ag4 Sn4 Au4]' _cell_volume [356.3671] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 Sn Sn2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9802711
Pd16Te
data_[Te2Pd32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [11.2772] _cell_length_b [2.8345] _cell_length_c [27.1794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TePd16] _chemical_formula_sum '[Te2 Pd32]' _cell_volume [868.7695] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 2 0.1106 0.7500 0.2132 1 Pd Pd1 2 0.0132 0.2500 0.5440 1 Pd Pd2 2 0.0408 0.7500 0.6323 1 Pd Pd3 2 0.0721 0.2500 0.7241 1 Pd Pd4 2 0.1365 0.2500 0.2995 1 Pd Pd5 2 0.1649 0.7500 0.3874 1 Pd Pd6 2 0.1919 0.2500 0.4755 1 Pd Pd7 2 0.2187 0.7500 0.5634 1 Pd Pd8 2 0.2439 0.2500 0.6513 1 Pd Pd9 2 0.2755 0.7500 0.7389 1 Pd Pd10 2 0.3164 0.2500 0.2279 1 Pd Pd11 2 0.3446 0.7500 0.3178 1 Pd Pd12 2 0.3705 0.2500 0.4053 1 Pd Pd13 2 0.3968 0.7500 0.4924 1 Pd Pd14 2 0.4241 0.2500 0.5790 1 Pd Pd15 2 0.4501 0.7500 0.6656 1 Pd Pd16 2 0.4793 0.2500 0.7535 1 ]
agm001090359
EuGd2Tb
data_[Tb4Eu4Gd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Eu 1.2000 1.8500 1.1985 Gd 1.2000 1.8000 1.0750 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.1586] _cell_length_b [8.1586] _cell_length_c [8.1586] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbEuGd2] _chemical_formula_sum '[Tb4 Eu4 Gd8]' _cell_volume [543.0604] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 Gd Gd1 8 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 ]
agm004960229
Ho2LaS6Tb
data_[La3Tb3Ho6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [7.0172] _cell_length_b [7.0172] _cell_length_c [18.5172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [LaTb(HoS3)2] _chemical_formula_sum '[La3 Tb3 Ho6 S18]' _cell_volume [789.6490] _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 0.1932 1 Tb Tb1 3 0.0000 0.0000 0.6853 1 Ho Ho2 3 0.0000 0.0000 0.4819 1 Ho Ho3 3 0.0000 0.0000 0.9860 1 S S4 9 0.0082 0.3073 0.0819 1 S S5 9 0.0270 0.6364 0.2488 1 ]
agm003764672
MgRhY6
data_[Y18Mg3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.9428] _cell_length_b [6.9428] _cell_length_c [18.6760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Y6MgRh] _chemical_formula_sum '[Y18 Mg3 Rh3]' _cell_volume [779.6254] _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 [ Y Y0 18 0.0067 0.6244 0.4159 1 Mg Mg1 3 -0.0000 0.0000 0.5000 1 Rh Rh2 3 0.0000 0.0000 0.0000 1 ]
agm001785614
InSb2ScTe
data_[Sc1In1Sb2Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6056] _cell_length_b [5.6056] _cell_length_c [5.7494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScInSb2Te] _chemical_formula_sum '[Sc1 In1 Sb2 Te1]' _cell_volume [180.6641] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.0000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
agm001113165
Er2PuSm
data_[Sm4Er8Pu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9013] _cell_length_b [7.9013] _cell_length_c [7.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmEr2Pu] _chemical_formula_sum '[Sm4 Er8 Pu4]' _cell_volume [493.2803] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 Er Er1 8 0.2500 0.2500 0.2500 1 Pu Pu2 4 0.0000 0.0000 0.0000 1 ]
agm004366969
ScSrZn
data_[Sr2Sc2Zn2] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6164] _cell_length_b [3.6164] _cell_length_c [12.7803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrScZn] _chemical_formula_sum '[Sr2 Sc2 Zn2]' _cell_volume [167.1439] _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 0.6825 1 Sc Sc1 2 0.0000 0.0000 0.9577 1 Zn Zn2 2 0.0000 0.0000 0.3598 1 ]
agm004815494
Ag2Se4SmY
data_[Sm1Y1Ag2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.8717] _cell_length_b [4.2248] _cell_length_c [7.3075] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SmY(AgSe2)2] _chemical_formula_sum '[Sm1 Y1 Ag2 Se4]' _cell_volume [198.9404] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.5000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 Ag Ag3 1 0.0000 0.5000 0.5000 1 Se Se4 2 0.2505 0.0000 0.7478 1 Se Se5 2 0.2520 0.5000 0.2563 1 ]
agm002536834
NPb3Ta
data_[Ta1Pb3N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.5185] _cell_length_b [5.5185] _cell_length_c [5.5185] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TaPb3N] _chemical_formula_sum '[Ta1 Pb3 N1]' _cell_volume [168.0589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 N N2 1 0.5000 0.5000 0.5000 1 ]
agm005491614
AlBa3
data_[Ba6Al2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [5.8762] _cell_length_b [7.9185] _cell_length_c [7.6145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ba3Al] _chemical_formula_sum '[Ba6 Al2]' _cell_volume [354.3091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2535 0.8485 1 Ba Ba1 2 0.0000 0.5000 0.4146 1 Al Al2 2 0.0000 0.0000 0.2824 1 ]
agm004065297
BeCd3
data_[Be1Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7617] _cell_length_b [4.7617] _cell_length_c [4.7617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeCd3] _chemical_formula_sum '[Be1 Cd3]' _cell_volume [107.9667] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 ]
agm003000281
AgNa2Rb2
data_[Rb4Na4Ag2] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2744] _cell_length_b [9.2744] _cell_length_c [6.5905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Rb2Na2Ag] _chemical_formula_sum '[Rb4 Na4 Ag2]' _cell_volume [566.8820] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1671 0.3329 0.0000 1 Na Na1 4 0.1431 0.6431 0.5000 1 Ag Ag2 2 0.0000 0.0000 0.0000 1 ]
agm005872832
Pd4TmY
data_[Y2Tm2Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7133] _cell_length_b [3.6312] _cell_length_c [6.9487] _cell_angle_alpha [90.0000] _cell_angle_beta [110.8908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YTmPd4] _chemical_formula_sum '[Y2 Tm2 Pd8]' _cell_volume [228.9746] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.5000 1 Pd Pd2 4 0.1656 0.5000 0.3393 1 Pd Pd3 4 0.1677 0.5000 0.8269 1 ]
agm004463021
MoPb
data_[Mo6Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3401] _cell_length_b [12.5984] _cell_length_c [6.7762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [MoPb] _chemical_formula_sum '[Mo6 Pb6]' _cell_volume [285.1411] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 4 0.0000 0.4019 0.9781 1 Mo Mo1 2 0.0000 0.0000 0.2484 1 Pb Pb2 4 0.0000 0.2360 0.2905 1 Pb Pb3 2 0.0000 0.5000 0.3752 1 ]
agm004625168
Ca2IrNa3O6
data_[Na6Ca4Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.7274] _cell_length_b [9.9230] _cell_length_c [5.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2016] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Ca2IrO6] _chemical_formula_sum '[Na6 Ca4 Ir2 O12]' _cell_volume [313.1488] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.1593 0.5000 1 Na Na1 2 0.0000 0.5000 0.5000 1 Ca Ca2 4 0.0000 0.3321 0.0000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2179 0.1463 0.2148 1 O O5 4 0.2225 0.0000 0.7943 1 ]
agm001819106
Cu5Sn3Te12
data_[Cu40Sn24Te96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [16.7129] _cell_length_b [16.7129] _cell_length_c [16.7129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cu5(SnTe4)3] _chemical_formula_sum '[Cu40 Sn24 Te96]' _cell_volume [4668.2929] _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 [ Cu Cu0 24 0.0000 0.2500 0.3750 1 Cu Cu1 16 0.0000 0.0000 0.0000 1 Sn Sn2 24 0.0000 0.2500 0.1250 1 Te Te3 96 0.0274 0.0552 0.6490 1 ]
agm003397716
BiNa2S2
data_[Na8Bi4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4879] _cell_length_b [7.7402] _cell_length_c [6.6679] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2BiS2] _chemical_formula_sum '[Na8 Bi4 S8]' _cell_volume [539.7305] _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 0.0026 0.2444 0.9971 1 Na Na1 4 0.3385 0.6171 0.0527 1 Bi Bi2 4 0.3307 0.1297 0.0890 1 S S3 4 0.1267 0.5112 0.7741 1 S S4 4 0.4938 0.6159 0.7272 1 ]
agm005131621
Be2Na2Pt5Sn
data_[Na4Be4Sn2Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5750] _cell_length_b [9.5750] _cell_length_c [3.4269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Na2Be2SnPt5] _chemical_formula_sum '[Na4 Be4 Sn2 Pt10]' _cell_volume [314.1805] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1763 0.3237 0.0000 1 Be Be1 4 0.1214 0.6214 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Pt Pt3 8 0.0694 0.7805 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
agm001804804
LaNSnTe2
data_[La1Sn1Te2N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8155] _cell_length_b [5.8155] _cell_length_c [4.0800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSnTe2N] _chemical_formula_sum '[La1 Sn1 Te2 N1]' _cell_volume [137.9886] _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 Sn Sn1 1 0.0000 0.0000 0.0000 1 Te Te2 2 0.0000 0.5000 0.0000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005733395
Ca6CdNa2
data_[Na8Ca24Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [10.5204] _cell_length_b [10.9937] _cell_length_c [11.6109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Na2Ca6Cd] _chemical_formula_sum '[Na8 Ca24 Cd4]' _cell_volume [1342.8949] _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 0.3645 0.0000 1 Na Na1 4 0.1454 0.0000 0.5000 1 Ca Ca2 8 0.0000 0.1805 0.2516 1 Ca Ca3 8 0.1775 0.5000 0.7523 1 Ca Ca4 8 0.2365 0.3110 0.5000 1 Cd Cd5 2 0.0000 0.0000 0.0000 1 Cd Cd6 2 0.0000 0.5000 0.5000 1 ]
agm003799269
CrMg2Zr
data_[Mg2Zr1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8042] _cell_length_b [2.8042] _cell_length_c [9.4693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Mg2ZrCr] _chemical_formula_sum '[Mg2 Zr1 Cr1]' _cell_volume [74.4599] _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 2 0.0000 0.0000 0.2805 1 Zr Zr1 1 0.5000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 ]
agm005773161
Be2Pt3W
data_[Be2Pt3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pt 2.2800 1.3500 0.8050 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7987] _cell_length_b [2.7987] _cell_length_c [9.8871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2Pt3W] _chemical_formula_sum '[Be2 Pt3 W1]' _cell_volume [77.4415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.5000 0.5000 0.1480 1 Pt Pt1 2 0.0000 0.0000 0.2936 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 W W3 1 0.5000 0.5000 0.5000 1 ]
agm004033613
Br2CoRu
data_[Co1Ru1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ru 2.2000 1.3000 0.6610 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [4.8791] _cell_length_b [3.6180] _cell_length_c [5.4791] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0540] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CoRuBr2] _chemical_formula_sum '[Co1 Ru1 Br2]' _cell_volume [96.6560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.5000 0.0000 1 Ru Ru1 1 0.5000 0.5000 0.0000 1 Br Br2 2 0.2585 0.0000 0.7517 1 ]
agm006134549
Al6Tb5Th
data_[Tb10Th2Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1440] _cell_length_b [7.2741] _cell_length_c [15.4351] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tb5ThAl6] _chemical_formula_sum '[Tb10 Th2 Al12]' _cell_volume [577.5502] _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 0.0000 0.0000 0.3292 1 Tb Tb1 4 0.0000 0.5000 0.3395 1 Tb Tb2 2 0.0000 0.5000 0.0000 1 Th Th3 2 0.0000 0.0000 0.0000 1 Al Al4 8 0.0000 0.2590 0.1701 1 Al Al5 4 0.0000 0.2332 0.5000 1 ]
agm001594351
CuFePbSi2
data_[Fe1Cu1Si2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3960] _cell_length_b [4.3960] _cell_length_c [5.5498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeCuSi2Pb] _chemical_formula_sum '[Fe1 Cu1 Si2 Pb1]' _cell_volume [107.2491] _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 [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 ]
agm005762491
CdGePt2
data_[Cd4Ge4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.8566] _cell_length_b [5.5620] _cell_length_c [7.7491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdGePt2] _chemical_formula_sum '[Cd4 Ge4 Pt8]' _cell_volume [295.5194] _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 [ Cd Cd0 4 0.0404 0.7500 0.3890 1 Ge Ge1 4 0.1295 0.7500 0.8348 1 Pt Pt2 8 0.1853 0.0044 0.1035 1 ]
agm1000003996
I3Ru
data_[Ru1I3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [17.0607] _cell_length_b [3.9186] _cell_length_c [17.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [RuI3] _chemical_formula_sum '[Ru1 I3]' _cell_volume [987.7620] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.4902 0.5000 0.4672 1 I I1 1 0.3693 0.0000 0.4212 1 I I2 1 0.5405 0.5000 0.6358 1 I I3 1 0.6000 0.0000 0.4758 1 ]
agm004768366
AsBeCs2O4
data_[Cs16Be8As8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [4.8796] _cell_length_b [12.7153] _cell_length_c [21.9099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Cs2BeAsO4] _chemical_formula_sum '[Cs16 Be8 As8 O32]' _cell_volume [1359.4113] _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 [ Cs Cs0 16 0.0000 0.0000 0.1719 1 Be Be1 8 0.0000 0.0000 0.0000 1 As As2 8 0.0000 0.0000 0.5000 1 O O3 32 0.0268 0.1763 0.2900 1 ]
agm005530077
Sb2U3
data_[U12Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [7.7431] _cell_length_b [9.0666] _cell_length_c [6.9957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [U3Sb2] _chemical_formula_sum '[U12 Sb8]' _cell_volume [491.1232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 8 0.2423 0.1594 0.4889 1 U U1 4 0.0000 0.2439 0.7208 1 Sb Sb2 4 0.0000 0.0898 0.1314 1 Sb Sb3 4 0.0000 0.4206 0.3323 1 ]
oqmd-8901940
CuN2SnTa4
data_[Ta4Cu1Sn1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1693] _cell_length_b [3.1693] _cell_length_c [13.4398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Ta4CuSnN2] _chemical_formula_sum '[Ta4 Cu1 Sn1 N2]' _cell_volume [116.9062] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.0000 0.0000 0.3246 1 Ta Ta1 2 0.6667 0.3333 0.1518 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.6667 0.3333 0.5000 1 N N4 2 0.3333 0.6667 0.2369 1 ]
agm005507202
Al2Cu3
data_[Al16Cu24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.9398] _cell_length_b [12.3683] _cell_length_c [4.7689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Al2Cu3] _chemical_formula_sum '[Al16 Cu24]' _cell_volume [527.2931] _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 16 0.0388 0.3026 0.6232 1 Cu Cu1 16 0.0524 0.3967 0.0978 1 Cu Cu2 8 0.0000 0.0000 0.0581 1 ]
agm002420996
Ba3BeRe
data_[Ba3Be1Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.9332] _cell_length_b [5.9332] _cell_length_c [5.9332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ba3BeRe] _chemical_formula_sum '[Ba3 Be1 Re1]' _cell_volume [208.8668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Re Re2 1 0.0000 0.0000 0.0000 1 ]
agm2000113287
Au2Rb3
data_[Rb6Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.8056] _cell_length_b [12.2975] _cell_length_c [20.7103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Rb3Au2] _chemical_formula_sum '[Rb6 Au4]' _cell_volume [1223.9157] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1944 0.6379 1 Rb Rb1 2 0.0000 0.5000 0.5247 1 Au Au2 4 0.0000 0.2164 0.4676 1 ]
agm004569051
B4BeHf2Mn2
data_[Hf4Mn4Be2B8] 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 Be 1.5700 1.0500 0.5900 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2733] _cell_length_b [5.2733] _cell_length_c [7.0058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Hf2Mn2BeB4] _chemical_formula_sum '[Hf4 Mn4 Be2 B8]' _cell_volume [194.8159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.5000 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.3555 1 Be Be2 2 0.0000 0.0000 0.0000 1 B B3 8 0.2495 0.7505 0.5000 1 ]
oqmd-3163920
LaScV
data_[La4Sc4V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9161] _cell_length_b [6.9161] _cell_length_c [6.9161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaScV] _chemical_formula_sum '[La4 Sc4 V4]' _cell_volume [330.8145] _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 0.2500 0.2500 0.7500 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 V V2 4 0.0000 0.0000 0.0000 1 ]
agm2000143830
Cl6CsPd
data_[Cs1Pd1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [8.2072] _cell_length_b [8.2072] _cell_length_c [17.7216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CsPdCl6] _chemical_formula_sum '[Cs1 Pd1 Cl6]' _cell_volume [1033.7716] _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 0.3333 0.6667 0.5000 1 Pd Pd1 1 0.6667 0.3333 0.5000 1 Cl Cl2 6 0.4316 0.1068 0.5768 1 ]
agm003483799
Cu6Ga2Nd
data_[Nd2Ga4Cu12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.9099] _cell_length_b [6.4035] _cell_length_c [11.8082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Nd(GaCu3)2] _chemical_formula_sum '[Nd2 Ga4 Cu12]' _cell_volume [295.6472] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.5000 0.1268 1 Cu Cu2 8 0.0000 0.2985 0.3084 1 Cu Cu3 4 0.0000 0.1780 0.5000 1 ]
agm005155306
Rb2S5SnTm
data_[Rb8Tm4Sn4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9607] _cell_length_b [19.6162] _cell_length_c [14.5546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2TmSnS5] _chemical_formula_sum '[Rb8 Tm4 Sn4 S20]' _cell_volume [1130.7988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1224 0.6857 1 Rb Rb1 4 0.0000 0.1426 0.3197 1 Tm Tm2 4 0.0000 0.2032 0.0280 1 Sn Sn3 4 0.0000 0.4416 0.4239 1 S S4 4 0.0000 0.0495 0.0302 1 S S5 4 0.0000 0.2991 0.6463 1 S S6 4 0.0000 0.3200 0.3926 1 S S7 4 0.0000 0.3336 0.0097 1 S S8 4 0.0000 0.4963 0.7878 1 ]
agm002927226
AsK2Zn2
data_[K4Zn4As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5992] _cell_length_b [3.5992] _cell_length_c [22.1573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Zn2As] _chemical_formula_sum '[K4 Zn4 As2]' _cell_volume [287.0383] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.4006 1 Zn Zn1 4 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 ]
agm005966796
TbTm6Y3
data_[Tb3Y9Tm18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [9.7370] _cell_length_b [9.7370] _cell_length_c [11.5979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Tb(YTm2)3] _chemical_formula_sum '[Tb3 Y9 Tm18]' _cell_volume [952.2696] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.8875 1 Y Y1 3 0.0000 0.0000 0.1287 1 Y Y2 3 0.0000 0.0000 0.3866 1 Y Y3 3 0.0000 0.0000 0.6288 1 Tm Tm4 9 0.0066 0.3373 0.9109 1 Tm Tm5 9 0.0068 0.6683 0.4119 1 ]
agm004803937
AuPd2Pu4Rh
data_[Pu12Pd6Rh3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.0113] _cell_length_b [5.0113] _cell_length_c [24.2095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pu4Pd2RhAu] _chemical_formula_sum '[Pu12 Pd6 Rh3 Au3]' _cell_volume [526.5208] _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 0.1310 1 Pu Pu1 6 0.0000 0.0000 0.3816 1 Pd Pd2 6 0.0000 0.0000 0.2542 1 Rh Rh3 3 -0.0000 -0.0000 0.5000 1 Au Au4 3 0.0000 0.0000 0.0000 1 ]
agm004624646
O6Rb3RhTb2
data_[Rb6Tb4Rh2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tb 1.1000 1.7500 0.9815 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9217] _cell_length_b [10.2494] _cell_length_c [6.7856] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8213] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Rb3Tb2RhO6] _chemical_formula_sum '[Rb6 Tb4 Rh2 O12]' _cell_volume [394.2194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1627 0.5000 1 Rb Rb1 2 0.0000 0.5000 0.5000 1 Tb Tb2 4 0.0000 0.3331 0.0000 1 Rh Rh3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2179 0.1592 0.1762 1 O O5 4 0.2399 0.5000 0.1761 1 ]
mp-559996
AlO9P3
data_[Al6P18O54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [11.0903] _cell_length_b [11.0903] _cell_length_c [9.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Al(PO3)3] _chemical_formula_sum '[Al6 P18 O54]' _cell_volume [993.3559] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.3333 0.6667 0.0020 1 Al Al1 2 0.0000 0.0000 0.0000 1 P P2 12 0.1590 0.4465 0.7567 1 P P3 6 0.0000 0.2040 0.2500 1 O O4 12 0.0379 0.1553 0.1164 1 O O5 12 0.1226 0.3584 0.2846 1 O O6 12 0.1826 0.5356 0.8860 1 O O7 12 0.1995 0.5165 0.6137 1 O O8 6 0.0000 0.3250 0.7500 1 ]
agm005448120
Pb5Zn
data_[Zn1Pb5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.4985] _cell_length_b [6.4985] _cell_length_c [5.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ZnPb5] _chemical_formula_sum '[Zn1 Pb5]' _cell_volume [206.2118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.5000 0.5000 1 Pb Pb2 2 0.3333 0.6667 0.0000 1 ]
agm003699927
KSe8Sm6
data_[K1Sm6Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [11.2704] _cell_length_b [11.2704] _cell_length_c [4.2636] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [K(Sm3Se4)2] _chemical_formula_sum '[K1 Sm6 Se8]' _cell_volume [469.0078] _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 0.5000 1 Sm Sm1 6 0.1378 0.4804 0.2493 1 Se Se2 6 0.0454 0.6882 0.2514 1 Se Se3 2 0.3333 0.6667 0.7493 1 ]
agm003490147
Au6MgZn2
data_[Mg2Zn4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1227] _cell_length_b [7.5895] _cell_length_c [11.3090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg(ZnAu3)2] _chemical_formula_sum '[Mg2 Zn4 Au12]' _cell_volume [353.8541] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.0000 0.3121 1 Au Au2 8 0.0000 0.2749 0.1655 1 Au Au3 4 0.0000 0.2299 0.5000 1 ]
agm2000127812
ScTi3
data_[Sc2Ti6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [4.8933] _cell_length_b [4.8933] _cell_length_c [20.0653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ScTi3] _chemical_formula_sum '[Sc2 Ti6]' _cell_volume [416.0858] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3333 0.6667 0.0000 1 Ti Ti1 6 0.0000 0.3285 0.1262 1 ]
agm003477466
AcCd2Hg5
data_[Ac2Cd4Hg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1218] _cell_length_b [8.4002] _cell_length_c [12.3259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AcCd2Hg5] _chemical_formula_sum '[Ac2 Cd4 Hg10]' _cell_volume [426.7711] _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 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.0000 0.5000 0.2427 1 Hg Hg2 8 0.0000 0.2162 0.3725 1 Hg Hg3 2 0.0000 0.5000 0.0000 1 ]
agm004689349
Er3Li3PuSe8
data_[Li9Er9Pu3Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1181] _cell_length_b [8.1181] _cell_length_c [19.4632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li3Er3PuSe8] _chemical_formula_sum '[Li9 Er9 Pu3 Se24]' _cell_volume [1110.8311] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 9 0.0000 0.5000 0.5000 1 Er Er1 9 0.0000 0.5000 0.0000 1 Pu Pu2 3 -0.0000 -0.0000 0.0000 1 Se Se3 18 0.0020 0.5010 0.7491 1 Se Se4 6 0.0000 0.0000 0.2496 1 ]
agm003598705
AsPRe
data_[Re4As4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.8718] _cell_length_b [6.2450] _cell_length_c [6.1951] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3582] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ReAsP] _chemical_formula_sum '[Re4 As4 P4]' _cell_volume [199.9083] _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 [ Re Re0 4 0.2650 0.0046 0.0060 1 As As1 4 0.1669 0.6202 0.8419 1 P P2 4 0.3360 0.1366 0.6794 1 ]
agm004988048
AcS2SeTi
data_[Ac1Ti1Se1S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ti 1.5400 1.4000 0.8517 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.7742] _cell_length_b [4.7742] _cell_length_c [5.2795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AcTiSeS2] _chemical_formula_sum '[Ac1 Ti1 Se1 S2]' _cell_volume [120.3368] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.6145 1 Ti Ti1 1 0.0000 0.0000 0.9754 1 Se Se2 1 0.0000 0.0000 0.4728 1 S S3 2 0.0000 0.5000 0.9686 1 ]
agm004995887
AuCsNdS2
data_[Cs2Nd2Au2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [8.0481] _cell_length_b [5.1653] _cell_length_c [8.0487] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CsNdAuS2] _chemical_formula_sum '[Cs2 Nd2 Au2 S4]' _cell_volume [327.8775] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.5000 0.1719 0.2500 1 Nd Nd1 2 0.0000 0.4937 0.7500 1 Au Au2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2220 0.3212 0.5418 1 ]
agm002886386
BiSc2V
data_[Sc8V4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.8116] _cell_length_b [7.8116] _cell_length_c [6.1425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2VBi] _chemical_formula_sum '[Sc8 V4 Bi4]' _cell_volume [374.8177] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 8 0.2212 0.7500 0.6250 1 V V1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm004941390
GaPm2Pt6Sb
data_[Pm6Ga3Sb3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Sb 2.0500 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.6378] _cell_length_b [5.6378] _cell_length_c [24.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm2GaSbPt6] _chemical_formula_sum '[Pm6 Ga3 Sb3 Pt18]' _cell_volume [677.4161] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 6 0.0000 0.0000 0.2016 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 Sb Sb2 3 0.0000 0.0000 0.0000 1 Pt Pt3 18 0.0008 0.5004 0.2459 1 ]
agm002673647
F2TiZr
data_[Zr4Ti4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0575] _cell_length_b [6.0575] _cell_length_c [6.0575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrTiF2] _chemical_formula_sum '[Zr4 Ti4 F8]' _cell_volume [222.2722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.0000 0.0000 0.5000 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm001939585
HMn2Sn
data_[Mn6Sn3H3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0100] _cell_length_b [3.0100] _cell_length_c [18.2628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2SnH] _chemical_formula_sum '[Mn6 Sn3 H3]' _cell_volume [143.2920] _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 6 0.0000 0.0000 0.2866 1 Sn Sn1 3 -0.0000 -0.0000 0.5000 1 H H2 3 0.0000 0.0000 0.0000 1 ]
agm002582590
S3SbSr
data_[Sr1Sb1S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0518] _cell_length_b [5.0518] _cell_length_c [5.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrSbS3] _chemical_formula_sum '[Sr1 Sb1 S3]' _cell_volume [128.9232] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Sb Sb1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.0000 0.5000 1 ]
agm005865898
Bi3HgSn
data_[Sn2Hg2Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.1922] _cell_length_b [4.5708] _cell_length_c [8.7969] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5446] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SnHgBi3] _chemical_formula_sum '[Sn2 Hg2 Bi6]' _cell_volume [329.0723] _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 [ Sn Sn0 2 0.4932 0.2500 0.3296 1 Hg Hg1 2 0.1867 0.2500 0.6752 1 Bi Bi2 2 0.0169 0.2500 0.1234 1 Bi Bi3 2 0.2546 0.7500 0.3921 1 Bi Bi4 2 0.3653 0.7500 0.9932 1 ]
agm004936863
Br6CsTl2V
data_[Cs3Tl6V3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.0728] _cell_length_b [8.0728] _cell_length_c [20.9464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [CsTl2VBr6] _chemical_formula_sum '[Cs3 Tl6 V3 Br18]' _cell_volume [1182.2001] _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 [ Cs Cs0 3 0.0000 0.0000 0.1852 1 Tl Tl1 3 0.0000 0.0000 0.4711 1 Tl Tl2 3 0.0000 0.0000 0.9884 1 V V3 3 0.0000 0.0000 0.6725 1 Br Br4 9 0.0052 0.7474 0.5982 1 Br Br5 9 0.0142 0.2705 0.7412 1 ]
agm005465259
BrHg4Os
data_[Hg16Os4Br4] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.3538] _cell_length_b [8.3538] _cell_length_c [8.3538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Hg4OsBr] _chemical_formula_sum '[Hg16 Os4 Br4]' _cell_volume [582.9829] _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 [ Hg Hg0 16 0.1245 0.1245 0.6245 1 Os Os1 4 0.2500 0.2500 0.2500 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm002446521
Cl3ITe
data_[Te1I1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3613] _cell_length_b [5.3613] _cell_length_c [5.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TeICl3] _chemical_formula_sum '[Te1 I1 Cl3]' _cell_volume [154.0990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.0000 0.0000 0.0000 1 I I1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
agm003949090
ClScSr
data_[Sr2Sc2Cl2] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4969] _cell_length_b [3.4969] _cell_length_c [13.7842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SrScCl] _chemical_formula_sum '[Sr2 Sc2 Cl2]' _cell_volume [168.5562] _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 0.3452 1 Sc Sc1 2 0.0000 0.0000 0.6509 1 Cl Cl2 2 0.0000 0.0000 0.0038 1 ]
oqmd-2012668
AlKO3
data_[K4Al4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6239] _cell_length_b [7.4639] _cell_length_c [6.7431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [KAlO3] _chemical_formula_sum '[K4 Al4 O12]' _cell_volume [283.0473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0102 0.2500 0.3932 1 O O2 8 0.0545 0.1433 0.6252 1 O O3 4 0.2409 0.2500 0.2257 1 ]
agm004986890
CuPaS6Tm2
data_[Tm2Pa1Cu1S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [6.3195] _cell_length_b [6.3195] _cell_length_c [6.2505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Tm2PaCuS6] _chemical_formula_sum '[Tm2 Pa1 Cu1 S6]' _cell_volume [249.6209] _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 2 0.0000 0.5000 0.9859 1 Pa Pa1 1 0.5000 0.5000 0.5932 1 Cu Cu2 1 0.0000 0.0000 0.5404 1 S S3 4 0.2364 0.2364 0.7469 1 S S4 1 0.0000 0.0000 0.1863 1 S S5 1 0.5000 0.5000 0.1673 1 ]
agm006052336
Hf4N2Tc
data_[Hf16Tc4N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.3006] _cell_length_b [11.1063] _cell_length_c [11.6505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Hf4TcN2] _chemical_formula_sum '[Hf16 Tc4 N8]' _cell_volume [427.0739] _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 8 0.0000 0.2297 0.6089 1 Hf Hf1 4 0.0000 0.0774 0.2500 1 Hf Hf2 4 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.0000 0.3950 0.2500 1 N N4 8 0.0000 0.1335 0.0574 1 ]
agm003363643
In4Pm5Tm2
data_[Pm10Tm4In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.3489] _cell_length_b [3.5843] _cell_length_c [11.8186] _cell_angle_alpha [90.0000] _cell_angle_beta [115.7006] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm5(TmIn2)2] _chemical_formula_sum '[Pm10 Tm4 In8]' _cell_volume [662.2232] _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 0.1162 0.5000 0.5974 1 Pm Pm1 4 0.1512 0.5000 0.9021 1 Pm Pm2 2 0.0000 0.5000 0.0000 1 Tm Tm3 4 0.0347 0.0000 0.3016 1 In In4 4 0.1803 0.0000 0.1580 1 In In5 4 0.2056 0.5000 0.3827 1 ]
agm003451386
AgAs2O4
data_[Ag2As4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.8610] _cell_length_b [6.8610] _cell_length_c [5.8334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ag(AsO2)2] _chemical_formula_sum '[Ag2 As4 O8]' _cell_volume [274.6010] _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 [ Ag Ag0 2 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.5000 0.2500 1 O O2 8 0.0976 0.3322 0.5000 1 ]
agm003499183
F6Ge2Sb
data_[Ge8Sb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.5989] _cell_length_b [7.7424] _cell_length_c [8.9476] _cell_angle_alpha [90.0000] _cell_angle_beta [133.3585] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ge2SbF6] _chemical_formula_sum '[Ge8 Sb4 F24]' _cell_volume [634.5875] _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 [ Ge Ge0 8 0.1574 0.4991 0.7429 1 Sb Sb1 4 0.0000 0.0430 0.2500 1 F F2 8 0.0722 0.5028 0.9503 1 F F3 8 0.1016 0.1349 0.7228 1 F F4 8 0.1494 0.2589 0.2397 1 ]
agm006028602
NbSi6U3
data_[U18Nb6Si36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [10.8080] _cell_length_b [10.8080] _cell_length_c [10.9166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [U3NbSi6] _chemical_formula_sum '[U18 Nb6 Si36]' _cell_volume [1104.3569] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 18 0.0000 0.4371 0.2500 1 Nb Nb1 6 0.0000 0.0000 0.0000 1 Si Si2 36 0.0706 0.2125 0.3397 1 ]
agm004424087
Br2SeZn
data_[Zn2Se2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3805] _cell_length_b [6.3927] _cell_length_c [12.5074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnSeBr2] _chemical_formula_sum '[Zn2 Se2 Br4]' _cell_volume [270.2957] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 Se Se1 2 0.0000 0.5000 0.5000 1 Br Br2 4 0.0000 0.0000 0.3548 1 ]
agm002622472
Cs3VZn
data_[Cs3V1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7972] _cell_length_b [6.7972] _cell_length_c [6.7972] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Cs3VZn] _chemical_formula_sum '[Cs3 V1 Zn1]' _cell_volume [314.0420] _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 3 0.0000 0.0000 0.5000 1 V V1 1 0.0000 0.0000 0.0000 1 Zn Zn2 1 0.5000 0.5000 0.5000 1 ]
agm003611562
GaHfNb
data_[Hf4Nb4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.1073] _cell_length_b [3.6635] _cell_length_c [7.3195] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3241] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [HfNbGa] _chemical_formula_sum '[Hf4 Nb4 Ga4]' _cell_volume [226.4649] _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 0.0758 0.5000 0.8182 1 Nb Nb1 4 0.1627 0.0000 0.5582 1 Ga Ga2 4 0.1383 0.0000 0.1601 1 ]