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agm004975437
Cu2O6RhSe
data_[Cu8Rh4Se4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7598] _cell_length_b [9.0476] _cell_length_c [5.3026] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4168] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cu2RhSeO6] _chemical_formula_sum '[Cu8 Rh4 Se4 O24]' _cell_volume [463.1948] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.1913 0.4017 0.8115 1 Rh Rh1 4 0.0000 0.0887 0.7500 1 Se Se2 4 0.0000 0.2810 0.2500 1 O O3 8 0.1034 0.2473 0.5983 1 O O4 8 0.1082 0.0773 0.1035 1 O O5 8 0.1223 0.4035 0.1565 1 ]
agm003602889
AcHgSm
data_[Ac2Sm2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.0513] _cell_length_b [5.0513] _cell_length_c [8.0715] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcSmHg] _chemical_formula_sum '[Ac2 Sm2 Hg2]' _cell_volume [205.9534] _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 0.5000 0.1342 1 Sm Sm1 2 0.0000 0.0000 0.5000 1 Hg Hg2 2 0.0000 0.5000 0.7386 1 ]
agm005015528
LiN2TeU
data_[Li2U2Te2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.9346] _cell_length_b [3.9346] _cell_length_c [11.2532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LiUTeN2] _chemical_formula_sum '[Li2 U2 Te2 N4]' _cell_volume [174.2153] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.8180 1 U U1 2 0.0000 0.0000 0.1890 1 Te Te2 2 0.0000 0.0000 0.4985 1 N N3 4 0.0000 0.5000 0.2472 1 ]
oqmd-2884840
AsCoCuGa
data_[Ga4Co4Cu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.0717] _cell_length_b [6.0717] _cell_length_c [6.0717] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GaCoCuAs] _chemical_formula_sum '[Ga4 Co4 Cu4 As4]' _cell_volume [223.8400] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.2500 0.2500 0.2500 1 Co Co1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 As As3 4 0.0000 0.0000 0.0000 1 ]
agm005034720
CuMgNdTe3
data_[Nd2Mg2Cu2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6291] _cell_length_b [4.2237] _cell_length_c [9.3938] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NdMgCuTe3] _chemical_formula_sum '[Nd2 Mg2 Cu2 Te6]' _cell_volume [335.6912] _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 0.1735 0.7500 0.2526 1 Mg Mg1 2 0.3442 0.2500 0.8439 1 Cu Cu2 2 0.0653 0.7500 0.5706 1 Te Te3 2 0.1005 0.7500 0.8622 1 Te Te4 2 0.2455 0.2500 0.5220 1 Te Te5 2 0.4150 0.2500 0.1563 1 ]
agm002967744
Au2Cd2In
data_[Cd4In2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4817] _cell_length_b [8.4817] _cell_length_c [3.0079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Cd2InAu2] _chemical_formula_sum '[Cd4 In2 Au4]' _cell_volume [216.3849] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.1273 0.3727 0.0000 1 In In1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1704 0.6704 0.5000 1 ]
agm003700469
Ga6S8Sn
data_[Ga18Sn3S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.8341] _cell_length_b [9.8341] _cell_length_c [11.3901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Ga6SnS8] _chemical_formula_sum '[Ga18 Sn3 S24]' _cell_volume [953.9564] _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 [ Ga Ga0 18 0.0142 0.2457 0.3709 1 Sn Sn1 3 0.0000 0.0000 0.0000 1 S S2 18 0.0387 0.5957 0.7708 1 S S3 6 0.0000 0.0000 0.3221 1 ]
agm001765804
FeNaP2S
data_[Na1Fe1P2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7610] _cell_length_b [4.7610] _cell_length_c [4.6739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaFeP2S] _chemical_formula_sum '[Na1 Fe1 P2 S1]' _cell_volume [105.9442] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.5000 1 ]
agm005067905
AgCl5HgSr
data_[Sr4Ag4Hg4Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.5206] _cell_length_b [11.6869] _cell_length_c [10.2949] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [SrAgHgCl5] _chemical_formula_sum '[Sr4 Ag4 Hg4 Cl20]' _cell_volume [1017.5841] _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 0.2500 0.2500 0.5000 1 Ag Ag1 4 0.0000 0.4102 0.7500 1 Hg Hg2 4 0.0000 0.0812 0.7500 1 Cl Cl3 8 0.0242 0.2346 0.9361 1 Cl Cl4 8 0.2249 0.0573 0.3110 1 Cl Cl5 4 0.0000 0.3713 0.2500 1 ]
agm001102648
CEuTh3
data_[Eu1Th3C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1933] _cell_length_b [5.1933] _cell_length_c [5.1933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [EuTh3C] _chemical_formula_sum '[Eu1 Th3 C1]' _cell_volume [140.0649] _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 [ Eu Eu0 1 0.5000 0.5000 0.5000 1 Th Th1 3 0.0000 0.0000 0.5000 1 C C2 1 0.0000 0.0000 0.0000 1 ]
agm001335014
AuErPdSn
data_[Er4Sn4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8708] _cell_length_b [6.8708] _cell_length_c [6.8708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErSnPdAu] _chemical_formula_sum '[Er4 Sn4 Pd4 Au4]' _cell_volume [324.3580] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.2500 0.2500 0.2500 1 Sn Sn1 4 0.2500 0.2500 0.7500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm001665498
AuCs2ITe
data_[Cs2Te1Au1I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [7.1412] _cell_length_b [7.1412] _cell_length_c [5.1742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cs2TeAuI] _chemical_formula_sum '[Cs2 Te1 Au1 I1]' _cell_volume [263.8680] _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 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 I I3 1 0.5000 0.5000 0.5000 1 ]
agm004562611
CrNb2S2Se4
data_[Nb2Cr1Se4S2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.3530] _cell_length_b [3.3530] _cell_length_c [20.9061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [Nb2Cr(Se2S)2] _chemical_formula_sum '[Nb2 Cr1 Se4 S2]' _cell_volume [203.5522] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.9843 1 Nb Nb1 1 0.6667 0.3333 0.6458 1 Cr Cr2 1 0.0000 0.0000 0.3289 1 Se Se3 1 0.0000 0.0000 0.5629 1 Se Se4 1 0.0000 0.0000 0.7288 1 Se Se5 1 0.6667 0.3333 0.0673 1 Se Se6 1 0.6667 0.3333 0.9014 1 S S7 1 0.6667 0.3333 0.2625 1 S S8 1 0.6667 0.3333 0.3952 1 ]
agm003345720
Ce2Ge5Tc3
data_[Ce8Tc12Ge20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.9197] _cell_length_b [12.7992] _cell_length_c [5.8416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Ce2Tc3Ge5] _chemical_formula_sum '[Ce8 Tc12 Ge20]' _cell_volume [741.6748] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 8 0.2337 0.3629 0.0000 1 Tc Tc1 8 0.0862 0.3495 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.2500 1 Ge Ge3 8 0.0000 0.2048 0.2500 1 Ge Ge4 8 0.1794 0.0882 0.0000 1 Ge Ge5 4 0.0000 0.5000 0.2500 1 ]
agm005099439
AsCl6FeRb
data_[Rb1Fe1As1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.5673] _cell_length_b [6.5673] _cell_length_c [7.3501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbFeAsCl6] _chemical_formula_sum '[Rb1 Fe1 As1 Cl6]' _cell_volume [274.5311] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.3333 0.6667 0.5000 1 As As2 1 0.6667 0.3333 0.5000 1 Cl Cl3 6 0.0043 0.3809 0.6946 1 ]
agm001603432
AuHOsSe2
data_[H1Os1Au1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6812] _cell_length_b [4.6812] _cell_length_c [3.4527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HOsAuSe2] _chemical_formula_sum '[H1 Os1 Au1 Se2]' _cell_volume [75.6597] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 1 0.0000 0.0000 0.0000 1 Os Os1 1 0.5000 0.5000 0.5000 1 Au Au2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm002573681
InPd3Pt
data_[In1Pd3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9218] _cell_length_b [4.9218] _cell_length_c [4.9218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InPd3Pt] _chemical_formula_sum '[In1 Pd3 Pt1]' _cell_volume [119.2276] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Pd Pd1 3 0.0000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.0000 0.0000 1 ]
agm004068642
ReRh2Sr
data_[Sr2Re2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Re 1.9000 1.3500 0.7125 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5879] _cell_length_b [5.2938] _cell_length_c [8.6113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SrReRh2] _chemical_formula_sum '[Sr2 Re2 Rh4]' _cell_volume [163.5571] _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 0.5000 0.5000 1 Re Re1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.3042 1 ]
agm005922704
Cu2PaSe4
data_[Pa4Cu8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4_122] _cell_length_a [7.7590] _cell_length_b [7.7590] _cell_length_c [10.8919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [91] _chemical_formula_structural [Pa(CuSe2)2] _chemical_formula_sum '[Pa4 Cu8 Se16]' _cell_volume [655.7114] _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 [ Pa Pa0 4 0.0000 0.2944 0.0000 1 Cu Cu1 4 0.2413 0.5000 0.7500 1 Cu Cu2 4 0.2501 0.2501 0.3750 1 Se Se3 8 0.0184 0.2445 0.7453 1 Se Se4 8 0.2742 0.4836 0.5191 1 ]
agm005204300
NSbThTm
data_[Tm2Th2Sb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4258] _cell_length_b [4.4258] _cell_length_c [9.7416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [TmThSbN] _chemical_formula_sum '[Tm2 Th2 Sb2 N2]' _cell_volume [190.8111] _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 [ Tm Tm0 2 0.0000 0.0000 0.5000 1 Th Th1 2 0.0000 0.5000 0.8968 1 Sb Sb2 2 0.0000 0.5000 0.2893 1 N N3 2 0.0000 0.0000 0.0000 1 ]
agm004996334
BaGaMgP2
data_[Ba4Mg4Ga4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [6.2449] _cell_length_b [13.5184] _cell_length_c [5.7409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [BaMgGaP2] _chemical_formula_sum '[Ba4 Mg4 Ga4 P8]' _cell_volume [484.6581] _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 0.2500 0.7650 1 Mg Mg1 4 0.2500 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 P P3 8 0.0000 0.1232 0.2681 1 ]
agm004725945
CuLi4S8Th3
data_[Li8Th6Cu2S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.3657] _cell_length_b [7.7202] _cell_length_c [7.7029] _cell_angle_alpha [90.0000] _cell_angle_beta [122.3441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li4Th3CuS8] _chemical_formula_sum '[Li8 Th6 Cu2 S16]' _cell_volume [671.5084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.5000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Th Th3 4 0.2500 0.2500 0.0000 1 Th Th4 2 0.0000 0.5000 0.5000 1 Cu Cu5 2 0.0000 0.0000 0.5000 1 S S6 8 0.0034 0.2344 0.7469 1 S S7 4 0.2336 0.5000 0.2439 1 S S8 4 0.2496 0.0000 0.2682 1 ]
agm004146614
CaKLa2
data_[K3Ca3La6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7921] _cell_length_b [3.7921] _cell_length_c [41.1600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KCaLa2] _chemical_formula_sum '[K3 Ca3 La6]' _cell_volume [512.5710] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 3 0.0000 0.0000 0.0000 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 La La2 6 0.0000 0.0000 0.2422 1 ]
oqmd-9373777
Dy2ErGa2Gd
data_[Gd1Dy2Er1Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [5.1589] _cell_length_b [5.1589] _cell_length_c [6.5902] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [GdDy2ErGa2] _chemical_formula_sum '[Gd1 Dy2 Er1 Ga2]' _cell_volume [151.8963] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.0000 0.0000 0.5000 1 Dy Dy1 2 0.6667 0.3333 0.2476 1 Er Er2 1 0.3333 0.6667 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 Ga Ga4 1 0.3333 0.6667 0.5000 1 ]
agm001738107
HfN2TeTl
data_[Hf1Tl1Te1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 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 [4.2345] _cell_length_b [4.2345] _cell_length_c [6.0035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfTlTeN2] _chemical_formula_sum '[Hf1 Tl1 Te1 N2]' _cell_volume [107.6500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm2000087728
Fe2PbTe3
data_[Fe4Te6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.4223] _cell_length_b [6.4052] _cell_length_c [19.1444] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Fe2Te3Pb] _chemical_formula_sum '[Fe4 Te6 Pb2]' _cell_volume [787.5244] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.4260 0.3111 0.4975 1 Te Te1 4 0.1723 0.2480 0.6013 1 Te Te2 2 0.1305 0.5000 0.4178 1 Pb Pb3 2 0.1485 0.0000 0.3848 1 ]
agm003836238
MoP2Sb
data_[Sb1Mo1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1430] _cell_length_b [3.1430] _cell_length_c [6.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbMoP2] _chemical_formula_sum '[Sb1 Mo1 P2]' _cell_volume [68.6159] _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 0.5000 0.5000 0.0000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 P P2 2 0.0000 0.0000 0.3122 1 ]
agm003480116
Hg5PmTm2
data_[Pm2Tm4Hg10] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.2098] _cell_length_b [5.2098] _cell_length_c [14.6024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PmTm2Hg5] _chemical_formula_sum '[Pm2 Tm4 Hg10]' _cell_volume [396.3387] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0000 1 Tm Tm1 4 0.0000 0.0000 0.2653 1 Hg Hg2 8 0.0000 0.5000 0.1298 1 Hg Hg3 2 0.0000 0.0000 0.5000 1 ]
agm003533881
Ac8La2Pb
data_[Ac16La4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.5555] _cell_length_b [5.9413] _cell_length_c [8.5823] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac8La2Pb] _chemical_formula_sum '[Ac16 La4 Pb2]' _cell_volume [932.2475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0211 0.0000 0.7661 1 Ac Ac1 4 0.1026 0.5000 0.4366 1 Ac Ac2 4 0.1666 0.5000 0.9265 1 Ac Ac3 4 0.1777 0.0000 0.2315 1 La La4 4 0.1925 0.0000 0.6601 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
agm004887791
NaO8Te2Tm
data_[Na2Tm2Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.2337] _cell_length_b [5.2337] _cell_length_c [11.3439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [NaTm(TeO4)2] _chemical_formula_sum '[Na2 Tm2 Te4 O16]' _cell_volume [310.7287] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.0000 0.5000 0.2500 1 Te Te2 2 0.0000 0.0000 0.5000 1 Te Te3 2 0.0000 0.5000 0.7500 1 O O4 8 0.1640 0.2491 0.4105 1 O O5 8 0.1822 0.7466 0.8322 1 ]
agm005801374
AgOsSm3
data_[Sm24Ag8Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ag 1.9300 1.6000 1.0867 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.5531] _cell_length_b [10.0982] _cell_length_c [15.7567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sm3AgOs] _chemical_formula_sum '[Sm24 Ag8 Os8]' _cell_volume [1042.6834] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.0000 0.1868 0.1083 1 Sm Sm1 8 0.0000 0.0000 0.3055 1 Ag Ag2 8 0.2065 0.0000 0.5000 1 Os Os3 8 0.2500 0.2500 0.2500 1 ]
agm001359064
AlHfNiOs
data_[Hf4Al4Ni4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2251] _cell_length_b [6.2251] _cell_length_c [6.2251] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfAlNiOs] _chemical_formula_sum '[Hf4 Al4 Ni4 Os4]' _cell_volume [241.2381] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.2500 0.2500 0.2500 1 ]
agm003977867
AuRe2Ta
data_[Ta4Re8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4093] _cell_length_b [6.4093] _cell_length_c [6.4093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaRe2Au] _chemical_formula_sum '[Ta4 Re8 Au4]' _cell_volume [263.2838] _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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Re Re2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm003624424
Er2HoZr
data_[Ho3Er6Zr3] 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 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.4462] _cell_length_b [3.4462] _cell_length_c [33.2932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoEr2Zr] _chemical_formula_sum '[Ho3 Er6 Zr3]' _cell_volume [342.4330] _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 [ Ho Ho0 3 0.0000 0.0000 0.0317 1 Er Er1 3 0.0000 0.0000 0.4534 1 Er Er2 3 0.0000 0.0000 0.6109 1 Zr Zr3 3 0.0000 0.0000 0.8660 1 ]
agm002930727
LiP2Zr2
data_[Li2Zr4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.9795] _cell_length_b [4.9795] _cell_length_c [9.0300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li(ZrP)2] _chemical_formula_sum '[Li2 Zr4 P4]' _cell_volume [223.8986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.3204 1 P P2 4 0.0000 0.5000 0.2500 1 ]
agm003646700
LiRh4Tm5
data_[Li1Tm5Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3970] _cell_length_b [3.3970] _cell_length_c [17.7425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiTm5Rh4] _chemical_formula_sum '[Li1 Tm5 Rh4]' _cell_volume [204.7388] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tm Tm1 2 0.5000 0.5000 0.1237 1 Tm Tm2 2 0.5000 0.5000 0.3104 1 Tm Tm3 1 0.5000 0.5000 0.5000 1 Rh Rh4 2 0.0000 0.0000 0.2115 1 Rh Rh5 2 0.0000 0.0000 0.4048 1 ]
oqmd-2575491
AgCrZn2
data_[Zn8Cr4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2598] _cell_length_b [6.2598] _cell_length_c [6.2598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zn2CrAg] _chemical_formula_sum '[Zn8 Cr4 Ag4]' _cell_volume [245.2869] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.2500 0.2500 0.2500 1 Cr Cr1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0000 0.5000 1 ]
agm003556359
CdCl4Tl3
data_[Tl6Cd2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [6.3755] _cell_length_b [6.3755] _cell_length_c [12.8078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tl3CdCl4] _chemical_formula_sum '[Tl6 Cd2 Cl8]' _cell_volume [520.6053] _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 [ Tl Tl0 4 0.0000 0.5000 0.2500 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.0000 0.0000 0.2377 1 Cl Cl4 4 0.0000 0.5000 0.0000 1 ]
agm003018336
Mn2PSi2
data_[Mn4Si4P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.1170] _cell_length_b [6.1170] _cell_length_c [3.3129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2Si2P] _chemical_formula_sum '[Mn4 Si4 P2]' _cell_volume [123.9594] _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 [ Mn Mn0 4 0.1616 0.3384 0.0000 1 Si Si1 4 0.1398 0.6398 0.5000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
agm002720904
AuBi2Os
data_[Bi8Os4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0512] _cell_length_b [7.0512] _cell_length_c [7.0512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Bi2OsAu] _chemical_formula_sum '[Bi8 Os4 Au4]' _cell_volume [350.5847] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 8 0.2500 0.2500 0.2500 1 Os Os1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
oqmd-8059834
B4YYb
data_[Yb1Y1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2672] _cell_length_b [3.2672] _cell_length_c [7.8665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbYB4] _chemical_formula_sum '[Yb1 Y1 B4]' _cell_volume [72.7205] _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 [ Yb Yb0 1 0.0000 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 B B2 4 0.3333 0.6667 0.2440 1 ]
agm003704099
Er12NdTm7
data_[Nd3Er36Tm21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [11.8570] _cell_length_b [11.8570] _cell_length_c [15.7034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [NdEr12Tm7] _chemical_formula_sum '[Nd3 Er36 Tm21]' _cell_volume [1911.9248] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0000 1 Er Er1 18 0.0217 0.4506 0.2180 1 Er Er2 18 0.0517 0.1895 0.2942 1 Tm Tm3 18 0.0475 0.5862 0.5836 1 Tm Tm4 3 -0.0000 0.0000 0.5000 1 ]
agm005046750
BrO4SmW
data_[Sm4W4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7635] _cell_length_b [7.4621] _cell_length_c [7.0936] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0264] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SmWBrO4] _chemical_formula_sum '[Sm4 W4 Br4 O16]' _cell_volume [544.7771] _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 0.2303 0.0000 0.1213 1 W W1 4 0.1352 0.5000 0.2646 1 Br Br2 4 0.0116 0.0000 0.7553 1 O O3 8 0.1968 0.3116 0.1520 1 O O4 4 0.0401 0.5000 0.8033 1 O O5 4 0.2002 0.5000 0.5287 1 ]
agm003333449
Nd2Tb4Tm3
data_[Tb16Nd8Tm12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.1491] _cell_length_b [11.6479] _cell_length_c [6.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [96.0851] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb4Nd2Tm3] _chemical_formula_sum '[Tb16 Nd8 Tm12]' _cell_volume [1151.0661] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0476 0.1405 0.5140 1 Tb Tb1 8 0.2156 0.3606 0.3476 1 Nd Nd2 8 0.1207 0.3551 0.8211 1 Tm Tm3 8 0.1654 0.0985 0.0906 1 Tm Tm4 4 0.0000 0.4009 0.2500 1 ]
agm004130716
FeIr2Ru
data_[Fe2Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.7778] _cell_length_b [4.4259] _cell_length_c [9.1202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [FeIr2Ru] _chemical_formula_sum '[Fe2 Ir4 Ru2]' _cell_volume [112.1238] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 2 0.0000 0.5000 0.2487 1 Ru Ru1 2 0.0000 0.0000 0.5255 1 Ir Ir2 2 0.0000 0.0000 0.9752 1 Ir Ir3 2 0.0000 0.5000 0.7507 1 ]
agm003514516
F8In2Sc
data_[Sc2In4F16] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5868] _cell_length_b [7.2173] _cell_length_c [4.5995] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7818] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScIn2F8] _chemical_formula_sum '[Sc2 In4 F16]' _cell_volume [304.6888] _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 0.0000 0.0000 0.0000 1 In In1 4 0.1579 0.5000 0.3541 1 F F2 8 0.1378 0.1967 0.2574 1 F F3 4 0.0880 0.5000 0.7921 1 F F4 4 0.1363 0.0000 0.7441 1 ]
agm002875332
BrP2Se
data_[P8Se4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9975] _cell_length_b [6.9975] _cell_length_c [7.6816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [P2SeBr] _chemical_formula_sum '[P8 Se4 Br4]' _cell_volume [376.1254] _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 [ P P0 8 0.2136 0.2500 0.6250 1 Se Se1 4 0.0000 0.0000 0.5000 1 Br Br2 4 0.0000 0.0000 0.0000 1 ]
agm003288781
Hg2Pr5
data_[Pr20Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [16.6983] _cell_length_b [8.0574] _cell_length_c [6.7017] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr5Hg2] _chemical_formula_sum '[Pr20 Hg8]' _cell_volume [899.5596] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0812 0.1342 0.0225 1 Pr Pr1 8 0.2317 0.4213 0.2183 1 Pr Pr2 4 0.0000 0.4678 0.7500 1 Hg Hg3 8 0.1191 0.2472 0.5153 1 ]
agm002049064
CPS
data_[P1C1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.6638] _cell_length_b [2.7718] _cell_length_c [6.7918] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6906] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [PCS] _chemical_formula_sum '[P1 C1 S1]' _cell_volume [68.8967] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 1 0.9675 0.0000 0.5344 1 C C1 1 0.9737 0.5000 0.6966 1 S S2 1 0.9818 0.5000 0.9430 1 ]
agm001338386
FeSnTcU
data_[U4Fe4Tc4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5527] _cell_length_b [6.5527] _cell_length_c [6.5527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [UFeTcSn] _chemical_formula_sum '[U4 Fe4 Tc4 Sn4]' _cell_volume [281.3610] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.2500 0.2500 0.7500 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
agm005736799
Cd10Ga2Tl
data_[Tl4Cd40Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [5.5294] _cell_length_b [14.3474] _cell_length_c [15.4558] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Tl(Cd5Ga)2] _chemical_formula_sum '[Tl4 Cd40 Ga8]' _cell_volume [1226.1585] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Cd Cd1 16 0.0000 0.1037 0.3924 1 Cd Cd2 16 0.0000 0.1759 0.1782 1 Cd Cd3 8 0.2500 0.2500 0.0000 1 Ga Ga4 8 0.2500 0.0000 0.2500 1 ]
agm002840542
ILa2Pb
data_[La8Pb4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9844] _cell_length_b [6.9844] _cell_length_c [15.9255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2PbI] _chemical_formula_sum '[La8 Pb4 I4]' _cell_volume [776.8762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2317 0.2500 0.1250 1 Pb Pb1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm004930356
Ce6FeGa2H
data_[Ce24Ga8Fe4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ga 1.8100 1.3000 0.7600 Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.6888] _cell_length_b [9.6888] _cell_length_c [9.6888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ce6Ga2FeH] _chemical_formula_sum '[Ce24 Ga8 Fe4 H4]' _cell_volume [909.5106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 24 0.0000 0.0000 0.2341 1 Ga Ga1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 H H3 4 0.0000 0.0000 0.0000 1 ]
agm006107654
Er4HoN5
data_[Ho2Er8N10] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [7.6752] _cell_length_b [7.6752] _cell_length_c [4.8534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [HoEr4N5] _chemical_formula_sum '[Ho2 Er8 N10]' _cell_volume [285.9094] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.0000 1 Er Er1 8 0.0999 0.6998 0.5000 1 N N2 8 0.1003 0.6992 0.0000 1 N N3 2 0.0000 0.0000 0.5000 1 ]
agm004000328
AgKRe2
data_[K2Re4Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.6657] _cell_length_b [4.8802] _cell_length_c [11.5927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KRe2Ag] _chemical_formula_sum '[K2 Re4 Ag2]' _cell_volume [150.8082] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.0000 1 Re Re1 4 0.0000 0.0000 0.2218 1 Ag Ag2 2 0.0000 0.5000 0.5000 1 ]
agm005839476
Cd5Hg2Sn
data_[Cd10Sn2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.0753] _cell_length_b [6.4192] _cell_length_c [15.5402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cd5SnHg2] _chemical_formula_sum '[Cd10 Sn2 Hg4]' _cell_volume [406.5407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.0000 0.2516 0.3829 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.5000 0.2229 1 ]
agm005648101
As4Ca3Rh2
data_[Ca6As8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.0839] _cell_length_b [4.3234] _cell_length_c [8.4312] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0883] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3(As2Rh)2] _chemical_formula_sum '[Ca6 As8 Rh4]' _cell_volume [379.4407] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1210 0.5000 0.7040 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 As As2 4 0.0933 0.0000 0.3906 1 As As3 4 0.2069 0.5000 0.0853 1 Rh Rh4 4 0.1947 0.5000 0.3768 1 ]
agm003775112
Ac6PbPm
data_[Ac6Pm1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4211] _cell_length_b [5.4211] _cell_length_c [11.1167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac6PmPb] _chemical_formula_sum '[Ac6 Pm1 Pb1]' _cell_volume [326.6987] _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 4 0.0000 0.5000 0.2460 1 Ac Ac1 1 0.5000 0.5000 0.0000 1 Ac Ac2 1 0.5000 0.5000 0.5000 1 Pm Pm3 1 0.0000 0.0000 0.5000 1 Pb Pb4 1 0.0000 0.0000 0.0000 1 ]
agm001258593
AuGeZn
data_[Zn1Ge1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6999] _cell_length_b [4.6999] _cell_length_c [2.9709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZnGeAu] _chemical_formula_sum '[Zn1 Ge1 Au1]' _cell_volume [56.8317] _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 0.6667 0.3333 0.3489 1 Ge Ge1 1 0.0000 0.0000 0.3128 1 Au Au2 1 0.3333 0.6667 0.3383 1 ]
agm005999959
Ir2SbSr8
data_[Sr8Sb1Ir2] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.0850] _cell_length_b [8.6920] _cell_length_c [9.5450] _cell_angle_alpha [111.8724] _cell_angle_beta [93.5435] _cell_angle_gamma [97.2353] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sr8SbIr2] _chemical_formula_sum '[Sr8 Sb1 Ir2]' _cell_volume [461.5249] _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 0.2119 0.0725 0.3818 1 Sr Sr1 2 0.2400 0.3015 0.8705 1 Sr Sr2 2 0.2440 0.5636 0.3802 1 Sr Sr3 2 0.3362 0.7545 0.8282 1 Sb Sb4 1 0.0000 0.0000 0.0000 1 Ir Ir5 2 0.2461 0.4016 0.6168 1 ]
agm005881630
Ho2LaSc3
data_[La4Ho8Sc12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.9297] _cell_length_b [10.2704] _cell_length_c [11.3545] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9778] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LaHo2Sc3] _chemical_formula_sum '[La4 Ho8 Sc12]' _cell_volume [681.0405] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0813 0.2500 1 Ho Ho1 4 0.0000 0.2507 0.7500 1 Ho Ho2 4 0.2500 0.2500 0.5000 1 Sc Sc3 8 0.2440 0.4174 0.9993 1 Sc Sc4 4 0.0000 0.4189 0.2500 1 ]
agm004489345
Nd4O2Sn3Tm2
data_[Nd8Tm4Sn6O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8012] _cell_length_b [4.8012] _cell_length_c [25.2504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd4Tm2Sn3O2] _chemical_formula_sum '[Nd8 Tm4 Sn6 O4]' _cell_volume [582.0497] _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 8 0.0000 0.5000 0.0846 1 Tm Tm1 4 0.0000 0.0000 0.3055 1 Sn Sn2 4 0.0000 0.0000 0.1812 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.0000 0.3921 1 ]
oqmd-5967324
CaSi2Tc2
data_[Ca2Si4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3134] _cell_length_b [7.3134] _cell_length_c [2.9416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ca(SiTc)2] _chemical_formula_sum '[Ca2 Si4 Tc4]' _cell_volume [157.3352] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.1367 0.3633 0.0000 1 Tc Tc2 4 0.1463 0.6463 0.5000 1 ]
agm004913978
CeCl8Na2Rb
data_[Rb1Na2Ce1Cl8] 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 Ce 1.1200 1.8500 1.0800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [5.7552] _cell_length_b [9.4826] _cell_length_c [6.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.7532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [RbNa2CeCl8] _chemical_formula_sum '[Rb1 Na2 Ce1 Cl8]' _cell_volume [374.8831] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.5000 0.0000 1 Na Na1 2 0.5000 0.2300 0.5000 1 Ce Ce2 1 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2470 0.2060 0.8481 1 Cl Cl4 2 0.2504 0.0000 0.3253 1 Cl Cl5 2 0.2509 0.5000 0.4857 1 ]
agm002928962
CaLi2Mg2
data_[Li4Ca2Mg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2688] _cell_length_b [4.2688] _cell_length_c [14.6050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Li2CaMg2] _chemical_formula_sum '[Li4 Ca2 Mg4]' _cell_volume [266.1384] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.5000 0.2500 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.3941 1 ]
agm005690258
CeCo2Nd
data_[Ce4Nd4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [6.1679] _cell_length_b [6.2141] _cell_length_c [9.2390] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CeNdCo2] _chemical_formula_sum '[Ce4 Nd4 Co8]' _cell_volume [328.9680] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1962 0.1309 0.6574 1 Nd Nd1 4 0.3030 0.3642 0.3462 1 Co Co2 4 0.1002 0.3320 0.0165 1 Co Co3 4 0.3476 0.1255 0.9132 1 ]
agm005619974
Ca3I8In2
data_[Ca6In4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1521] _cell_length_b [9.1987] _cell_length_c [7.9811] _cell_angle_alpha [90.0000] _cell_angle_beta [107.7772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3(InI4)2] _chemical_formula_sum '[Ca6 In4 I16]' _cell_volume [1199.1100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2578 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.5000 1 In In2 4 0.2375 0.5000 0.6614 1 I I3 8 0.1099 0.2361 0.3981 1 I I4 4 0.1061 0.0000 0.9038 1 I I5 4 0.1135 0.5000 0.9345 1 ]
agm004629943
N6TaTb3Y2
data_[Tb6Y4Ta2N12] 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 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9012] _cell_length_b [10.2151] _cell_length_c [5.8959] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4833] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb3Y2TaN6] _chemical_formula_sum '[Tb6 Y4 Ta2 N12]' _cell_volume [335.0578] _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 0.1662 0.5000 1 Tb Tb1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.0000 0.3334 0.0000 1 Ta Ta3 2 0.0000 0.0000 0.0000 1 N N4 8 0.2318 0.1544 0.2319 1 N N5 4 0.2311 0.0000 0.7642 1 ]
agm006033211
CePr8Tb6
data_[Tb18Ce3Pr24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2112] _cell_length_b [9.2112] _cell_length_c [21.0524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6CePr8] _chemical_formula_sum '[Tb18 Ce3 Pr24]' _cell_volume [1546.9197] _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 18 0.0471 0.8022 0.7063 1 Ce Ce1 3 0.0000 0.0000 0.0000 1 Pr Pr2 18 0.0805 0.5182 0.8040 1 Pr Pr3 6 0.0000 0.0000 0.4217 1 ]
agm002886392
GaSc2V
data_[Sc8V4Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4980] _cell_length_b [7.4980] _cell_length_c [5.6005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Sc2VGa] _chemical_formula_sum '[Sc8 V4 Ga4]' _cell_volume [314.8635] _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 0.2487 0.7500 0.1250 1 V V1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 ]
agm003312424
Ga3Na2Zn2
data_[Na4Zn4Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9473] _cell_length_b [3.8096] _cell_length_c [7.0854] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3700] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Zn2Ga3] _chemical_formula_sum '[Na4 Zn4 Ga6]' _cell_volume [290.6688] _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 0.1444 0.5000 0.3387 1 Zn Zn1 4 0.0715 0.0000 0.6620 1 Ga Ga2 4 0.1868 0.5000 0.8877 1 Ga Ga3 2 0.0000 0.0000 0.0000 1 ]
agm004526806
Nd2Rh3Sn4Zn
data_[Nd2Zn1Sn4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4940] _cell_length_b [4.4940] _cell_length_c [10.9350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Nd2ZnSn4Rh3] _chemical_formula_sum '[Nd2 Zn1 Sn4 Rh3]' _cell_volume [220.8445] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.5000 0.7521 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.3643 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.1286 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 ]
agm003818686
Br2ScTl
data_[Sc1Tl1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7652] _cell_length_b [4.7562] _cell_length_c [5.9709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScTlBr2] _chemical_formula_sum '[Sc1 Tl1 Br2]' _cell_volume [106.9248] _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 0.0000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 Br Br3 1 0.5000 0.0000 0.5000 1 ]
agm003666053
CdHg7Th4
data_[Th8Cd2Hg14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3106] _cell_length_b [5.2572] _cell_length_c [9.9105] _cell_angle_alpha [90.0000] _cell_angle_beta [121.7673] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th4CdHg7] _chemical_formula_sum '[Th8 Cd2 Hg14]' _cell_volume [678.1992] _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 [ Th Th0 4 0.0638 0.5000 0.7545 1 Th Th1 4 0.2296 0.5000 0.2741 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0990 0.0000 0.3509 1 Hg Hg4 4 0.1625 0.5000 0.5461 1 Hg Hg5 4 0.1846 0.0000 0.9652 1 Hg Hg6 2 0.0000 0.5000 0.0000 1 ]
agm002915009
CaCr2Sb2
data_[Ca2Cr4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cr 1.6600 1.4000 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6637] _cell_length_b [3.6637] _cell_length_c [15.8550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(CrSb)2] _chemical_formula_sum '[Ca2 Cr4 Sb4]' _cell_volume [212.8184] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.5000 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.3717 1 ]
agm001040793
CRhTm
data_[Tm4Rh4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [4.5209] _cell_length_b [4.5209] _cell_length_c [9.0073] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [TmRhC] _chemical_formula_sum '[Tm4 Rh4 C4]' _cell_volume [184.0949] _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 [ Tm Tm0 4 0.0000 0.0000 0.4991 1 Rh Rh1 4 0.0000 0.0000 0.9847 1 C C2 4 0.0000 0.0000 0.7661 1 ]
agm005211697
GaSeTeZn
data_[Zn1Ga1Te1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.0292] _cell_length_b [4.0292] _cell_length_c [7.8657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [ZnGaTeSe] _chemical_formula_sum '[Zn1 Ga1 Te1 Se1]' _cell_volume [110.5869] _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 0.6667 0.3333 0.4990 1 Ga Ga1 1 0.6667 0.3333 0.8138 1 Te Te2 1 0.0000 0.0000 0.3505 1 Se Se3 1 0.3333 0.6667 0.9528 1 ]
agm004527230
LiPm2Rh3Sn4
data_[Li1Pm2Sn4Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5518] _cell_length_b [4.5518] _cell_length_c [10.5524] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [LiPm2Sn4Rh3] _chemical_formula_sum '[Li1 Pm2 Sn4 Rh3]' _cell_volume [218.6368] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Pm Pm1 2 0.0000 0.5000 0.7499 1 Sn Sn2 2 0.0000 0.5000 0.3727 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Rh Rh5 2 0.0000 0.5000 0.1291 1 Rh Rh6 1 0.0000 0.0000 0.5000 1 ]
agm003086927
KSnTl
data_[K2Tl2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.9290] _cell_length_b [4.4593] _cell_length_c [7.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [91.2746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KTlSn] _chemical_formula_sum '[K2 Tl2 Sn2]' _cell_volume [232.4883] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0973 0.7500 0.7538 1 Tl Tl1 2 0.3993 0.7500 0.1625 1 Sn Sn2 2 0.3565 0.2500 0.4851 1 ]
agm2000017135
PSb
data_[Sb6P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [17.8806] _cell_length_b [9.1268] _cell_length_c [6.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [SbP] _chemical_formula_sum '[Sb6 P6]' _cell_volume [1113.3850] _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 [ Sb Sb0 2 0.4174 0.0735 0.0280 1 Sb Sb1 2 0.4964 0.2516 0.7270 1 Sb Sb2 2 0.5785 0.2625 0.2390 1 P P3 2 0.4399 0.3278 0.2298 1 P P4 2 0.5093 0.4482 0.0155 1 P P5 2 0.5584 0.0612 0.9647 1 ]
agm002889042
HgSe2Zr
data_[Zr4Hg4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.6540] _cell_length_b [7.6540] _cell_length_c [10.8485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrHgSe2] _chemical_formula_sum '[Zr4 Hg4 Se8]' _cell_volume [635.5481] _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 Hg Hg1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.1283 0.2500 0.6250 1 ]
agm005748158
Ac4CaDy
data_[Ca1Ac4Dy1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9591] _cell_length_b [3.9591] _cell_length_c [16.1485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaAc4Dy] _chemical_formula_sum '[Ca1 Ac4 Dy1]' _cell_volume [253.1230] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Ac Ac1 2 0.0000 0.0000 0.3457 1 Ac Ac2 2 0.5000 0.5000 0.1767 1 Dy Dy3 1 0.5000 0.5000 0.5000 1 ]
agm001537852
BiGaKSi2
data_[K1Ga1Si2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0324] _cell_length_b [5.0324] _cell_length_c [5.6623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KGaSi2Bi] _chemical_formula_sum '[K1 Ga1 Si2 Bi1]' _cell_volume [143.3990] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.5000 1 ]
agm005104649
BrNd2Si
data_[Nd6Si3Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2129] _cell_length_b [4.2129] _cell_length_c [22.9483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Nd2SiBr] _chemical_formula_sum '[Nd6 Si3 Br3]' _cell_volume [352.7256] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 3 0.0000 0.0000 0.0692 1 Nd Nd1 3 0.0000 0.0000 0.2651 1 Si Si2 3 0.0000 0.0000 0.6679 1 Br Br3 3 0.0000 0.0000 0.4978 1 ]
agm001591274
CoLi2OOs
data_[Li2Co1Os1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1829] _cell_length_b [4.1829] _cell_length_c [4.2905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2CoOsO] _chemical_formula_sum '[Li2 Co1 Os1 O1]' _cell_volume [75.0696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
agm002324009
OsTlYb
data_[Yb4Tl4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Tl 1.6200 1.9000 1.3325 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.3445] _cell_length_b [4.2803] _cell_length_c [8.5235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [YbTlOs] _chemical_formula_sum '[Yb4 Tl4 Os4]' _cell_volume [267.9512] _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 [ Yb Yb0 4 0.0232 0.2500 0.3231 1 Tl Tl1 4 0.1601 0.2500 0.9325 1 Os Os2 4 0.2285 0.7500 0.1279 1 ]
agm005964835
AlCd3Pm3
data_[Pm6Al2Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6301] _cell_length_b [4.8794] _cell_length_c [21.0102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pm3AlCd3] _chemical_formula_sum '[Pm6 Al2 Cd6]' _cell_volume [372.1537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.0042 1 Pm Pm1 2 0.0000 0.5000 0.1945 1 Pm Pm2 2 0.0000 0.5000 0.8016 1 Al Al3 2 0.0000 0.0000 0.5665 1 Cd Cd4 2 0.0000 0.0000 0.4355 1 Cd Cd5 2 0.0000 0.5000 0.3590 1 Cd Cd6 2 0.0000 0.5000 0.6388 1 ]
agm003530783
Be2GaPd8
data_[Be4Ga2Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.0897] _cell_length_b [3.9983] _cell_length_c [5.8025] _cell_angle_alpha [90.0000] _cell_angle_beta [108.0469] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Be2GaPd8] _chemical_formula_sum '[Be4 Ga2 Pd16]' _cell_volume [310.7995] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 4 0.1882 0.0000 0.6970 1 Ga Ga1 2 0.0000 0.5000 0.0000 1 Pd Pd2 4 0.0319 0.0000 0.7625 1 Pd Pd3 4 0.0978 0.5000 0.4774 1 Pd Pd4 4 0.1754 0.5000 0.9657 1 Pd Pd5 4 0.1957 0.0000 0.3095 1 ]
mp-14058
KMgO9P3
data_[K2Mg2P6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6c2] _cell_length_a [6.7176] _cell_length_b [6.7176] _cell_length_c [9.9329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [188] _chemical_formula_structural [KMg(PO3)3] _chemical_formula_sum '[K2 Mg2 P6 O18]' _cell_volume [388.1861] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.5000 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 P P2 6 0.3835 0.1104 0.2500 1 O O3 12 0.2611 0.0074 0.1203 1 O O4 6 0.4785 0.0948 0.7500 1 ]
agm004418111
AsNiTc2
data_[Tc4Ni2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.7763] _cell_length_b [2.8702] _cell_length_c [4.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7904] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tc2NiAs] _chemical_formula_sum '[Tc4 Ni2 As2]' _cell_volume [111.1770] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 2 0.2574 0.0000 0.7636 1 Tc Tc1 2 0.4986 0.5000 0.9991 1 Ni Ni2 2 0.2404 0.5000 0.2506 1 As As3 2 0.0036 0.5000 0.4867 1 ]
oqmd-3412252
BaOSSn
data_[Ba2Sn2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3299] _cell_length_b [4.3299] _cell_length_c [11.8230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaSnSO] _chemical_formula_sum '[Ba2 Sn2 S2 O2]' _cell_volume [221.6584] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.1388 1 Sn Sn1 2 0.0000 0.5000 0.5802 1 S S2 2 0.0000 0.5000 0.8795 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm003476712
BaPb2Pd5
data_[Ba2Pd10Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2510] _cell_length_b [7.2984] _cell_length_c [11.4855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaPd5Pb2] _chemical_formula_sum '[Ba2 Pd10 Pb4]' _cell_volume [356.3457] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Pd Pd1 8 0.0000 0.1899 0.3764 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 Pb Pb3 4 0.0000 0.5000 0.2408 1 ]
agm003141794
GaScSr
data_[Sr4Sc4Ga4] 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 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5893] _cell_length_b [11.9281] _cell_length_c [6.4397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [SrScGa] _chemical_formula_sum '[Sr4 Sc4 Ga4]' _cell_volume [352.5197] _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 2 0.0000 0.0000 0.7726 1 Sr Sr1 2 0.5000 0.0000 0.2843 1 Sc Sc2 4 0.0000 0.2172 0.1538 1 Ga Ga3 4 0.5000 0.2171 0.8951 1 ]
agm005745063
NaS3U
data_[Na6U6S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [6.7942] _cell_length_b [6.7942] _cell_length_c [20.1638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [NaUS3] _chemical_formula_sum '[Na6 U6 S18]' _cell_volume [806.0915] _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 [ Na Na0 6 0.0000 0.0000 0.1372 1 U U1 6 0.0000 0.0000 0.6651 1 S S2 18 0.0038 0.4119 0.9190 1 ]
agm006099446
Cr5Ir6Ni
data_[Cr10Ni2Ir12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.8131] _cell_length_b [7.2927] _cell_length_c [11.4797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cr5NiIr6] _chemical_formula_sum '[Cr10 Ni2 Ir12]' _cell_volume [319.2231] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.3395 1 Cr Cr1 4 0.0000 0.5000 0.3314 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 Ni Ni3 2 0.0000 0.0000 0.0000 1 Ir Ir4 8 0.0000 0.2498 0.1668 1 Ir Ir5 4 0.0000 0.2521 0.5000 1 ]
agm001122841
FNPu2
data_[Pu2N1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0931] _cell_length_b [3.0931] _cell_length_c [6.5085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pu2NF] _chemical_formula_sum '[Pu2 N1 F1]' _cell_volume [62.2693] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pu Pu0 2 0.0000 0.0000 0.2805 1 N N1 1 0.5000 0.5000 0.5000 1 F F2 1 0.5000 0.5000 0.0000 1 ]
agm005674574
InZnZr
data_[Zr6Zn6In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [13.5085] _cell_length_b [3.4061] _cell_length_c [7.7795] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [ZrZnIn] _chemical_formula_sum '[Zr6 Zn6 In6]' _cell_volume [357.9388] _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 [ Zr Zr0 4 0.0645 0.0000 0.7698 1 Zr Zr1 2 0.2500 0.0000 0.2053 1 Zn Zn2 4 0.0852 0.5000 0.0745 1 Zn Zn3 2 0.2500 0.0000 0.5758 1 In In4 4 0.1019 0.5000 0.4281 1 In In5 2 0.2500 0.5000 0.8687 1 ]
agm001981298
Ni2PrU
data_[Pr3U3Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 U 1.3800 1.7500 0.9913 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7039] _cell_length_b [3.7039] _cell_length_c [21.5763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrUNi2] _chemical_formula_sum '[Pr3 U3 Ni6]' _cell_volume [256.3416] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 3 -0.0000 -0.0000 0.5000 1 U U1 3 0.0000 0.0000 0.0000 1 Ni Ni2 6 0.0000 0.0000 0.2616 1 ]
agm003336300
P4Rh3U2
data_[U8P16Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 P 2.1900 1.0000 0.5500 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.6327] _cell_length_b [14.0047] _cell_length_c [7.2410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [U2P4Rh3] _chemical_formula_sum '[U8 P16 Rh12]' _cell_volume [571.1980] _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 0.0000 0.1079 0.4226 1 P P1 8 0.0000 0.1805 0.0379 1 P P2 8 0.2500 0.0464 0.7500 1 Rh Rh3 8 0.2500 0.2168 0.7500 1 Rh Rh4 4 0.0000 0.0000 0.0000 1 ]
agm004515736
Ga3Pt4SnY2
data_[Y2Ga3Sn1Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1407] _cell_length_b [4.1407] _cell_length_c [11.3033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Y2Ga3SnPt4] _chemical_formula_sum '[Y2 Ga3 Sn1 Pt4]' _cell_volume [193.8022] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.5000 0.7563 1 Ga Ga1 2 0.0000 0.5000 0.1310 1 Ga Ga2 1 0.0000 0.0000 0.5000 1 Sn Sn3 1 0.5000 0.5000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3470 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]