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oqmd-6868996
As2CoCr
data_[Cr2Co2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [3.5284] _cell_length_b [5.3990] _cell_length_c [6.0373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [CrCoAs2] _chemical_formula_sum '[Cr2 Co2 As4]' _cell_volume [115.0078] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.7586 0.7988 1 Co Co1 2 0.0000 0.2503 0.6984 1 As As2 2 0.0000 0.4605 0.0865 1 As As3 2 0.0000 0.9377 0.4162 1 ]
agm003594617
BaIn4Sr4
data_[Ba2Sr8In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [10.8466] _cell_length_b [10.8466] _cell_length_c [6.7956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Ba(SrIn)4] _chemical_formula_sum '[Ba2 Sr8 In8]' _cell_volume [799.4931] _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 Sr Sr1 8 0.0995 0.3413 0.6252 1 In In2 8 0.1499 0.2842 0.1256 1 ]
agm006012030
Dy3Nd8Tl
data_[Nd16Dy6Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.7344] _cell_length_b [8.7344] _cell_length_c [11.6398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [Nd8Dy3Tl] _chemical_formula_sum '[Nd16 Dy6 Tl2]' _cell_volume [887.9984] _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 0.1282 0.1282 0.7456 1 Nd Nd1 8 0.2445 0.7555 0.5211 1 Dy Dy2 4 0.0000 0.5000 0.2500 1 Dy Dy3 2 0.0000 0.0000 0.5000 1 Tl Tl4 2 0.0000 0.0000 0.0000 1 ]
agm004494203
K2O12PrRe3
data_[K6Pr3Re9O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.4653] _cell_length_b [7.4653] _cell_length_c [18.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Pr(ReO4)3] _chemical_formula_sum '[K6 Pr3 Re9 O36]' _cell_volume [875.3341] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 6 0.0000 0.0000 0.3700 1 Pr Pr1 3 0.0000 0.0000 0.0000 1 Re Re2 9 0.0000 0.5000 0.5000 1 O O3 18 0.0081 0.5041 0.6024 1 O O4 18 0.0876 0.5438 0.8349 1 ]
agm004476608
Cs2I6NbTc
data_[Cs8Nb4Tc4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nb 1.6000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7869] _cell_length_b [11.7869] _cell_length_c [11.7869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2NbTcI6] _chemical_formula_sum '[Cs8 Nb4 Tc4 I24]' _cell_volume [1637.5833] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.0000 0.0000 0.0000 1 I I3 24 0.0000 0.0000 0.2514 1 ]
mp-2218640
Fe2MgO8Sb2
data_[Mg1Fe2Sb2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.8908] _cell_length_b [5.9732] _cell_length_c [6.0578] _cell_angle_alpha [98.3724] _cell_angle_beta [110.8791] _cell_angle_gamma [117.8581] _symmetry_Int_Tables_number [1] _chemical_formula_structural [MgFe2(SbO4)2] _chemical_formula_sum '[Mg1 Fe2 Sb2 O8]' _cell_volume [163.0234] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.4801 0.4927 0.4983 1 Fe Fe1 1 0.2300 0.8107 0.5768 1 Fe Fe2 1 0.4882 0.4878 0.0036 1 Sb Sb3 1 0.0049 0.9958 0.9974 1 Sb Sb4 1 0.7536 0.1801 0.4278 1 O O5 1 0.1852 0.4440 0.6351 1 O O6 1 0.1857 0.3875 0.1404 1 O O7 1 0.2770 0.0591 0.8633 1 O O8 1 0.3278 0.0504 0.3513 1 O O9 1 0.6819 0.9427 0.6387 1 O O10 1 0.7224 0.9271 0.1565 1 O O11 1 0.7702 0.5034 0.3643 1 O O12 1 0.7740 0.5997 0.8584 1 ]
agm002612922
HfRhTi3
data_[Hf1Ti3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6967] _cell_length_b [4.6967] _cell_length_c [4.6967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfTi3Rh] _chemical_formula_sum '[Hf1 Ti3 Rh1]' _cell_volume [103.6035] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1 Ti Ti1 3 0.0000 0.0000 0.5000 1 Rh Rh2 1 0.0000 0.0000 0.0000 1 ]
agm004903174
KO8Sm2W
data_[K1Sm2W1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sm 1.1700 1.8500 1.2290 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.6836] _cell_length_b [4.9042] _cell_length_c [8.0137] _cell_angle_alpha [93.1123] _cell_angle_beta [95.4362] _cell_angle_gamma [93.5311] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KSm2WO8] _chemical_formula_sum '[K1 Sm2 W1 O8]' _cell_volume [182.5611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.5000 1 Sm Sm1 2 0.4308 0.4629 0.2131 1 W W2 1 0.0000 0.0000 0.0000 1 O O3 2 0.1099 0.7242 0.8366 1 O O4 2 0.2605 0.9044 0.1923 1 O O5 2 0.2951 0.2660 0.9464 1 O O6 2 0.3427 0.4946 0.5050 1 ]
agm002995501
Bi2MgRh2
data_[Mg2Bi4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.3783] _cell_length_b [7.3783] _cell_length_c [3.8468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mg(BiRh)2] _chemical_formula_sum '[Mg2 Bi4 Rh4]' _cell_volume [209.4134] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.1606 0.6606 0.5000 1 Rh Rh2 4 0.1416 0.3584 0.0000 1 ]
oqmd-7324682
MnPmSc
data_[Pm4Sc4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7893] _cell_length_b [6.7893] _cell_length_c [6.7893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmScMn] _chemical_formula_sum '[Pm4 Sc4 Mn4]' _cell_volume [312.9478] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 ]
agm002747779
HgV2W
data_[V8Hg4W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3186] _cell_length_b [6.3186] _cell_length_c [6.3186] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2HgW] _chemical_formula_sum '[V8 Hg4 W4]' _cell_volume [252.2665] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 W W2 4 0.0000 0.0000 0.0000 1 ]
agm003270303
CrCuSe
data_[Cr2Cu2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9286] _cell_length_b [3.9286] _cell_length_c [5.8114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CrCuSe] _chemical_formula_sum '[Cr2 Cu2 Se2]' _cell_volume [89.6947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.5000 0.8075 1 Se Se2 2 0.0000 0.5000 0.2332 1 ]
agm005860075
FeI4Rb2
data_[Rb4Fe2I8] 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 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.7708] _cell_length_b [8.2815] _cell_length_c [11.3773] _cell_angle_alpha [90.0000] _cell_angle_beta [91.6043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Rb2FeI4] _chemical_formula_sum '[Rb4 Fe2 I8]' _cell_volume [731.8960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3079 0.2500 0.4892 1 Rb Rb1 2 0.3111 0.2500 0.0035 1 Fe Fe2 2 0.3204 0.7500 0.2468 1 I I3 4 0.4717 0.5032 0.7484 1 I I4 2 0.1564 0.7500 0.4442 1 I I5 2 0.1619 0.7500 0.0411 1 ]
agm006016207
Fe8Tc3Ti
data_[Ti1Fe8Tc3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.6473] _cell_length_b [4.6473] _cell_length_c [7.6932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [TiFe8Tc3] _chemical_formula_sum '[Ti1 Fe8 Tc3]' _cell_volume [143.8929] _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 [ Ti Ti0 1 0.0000 0.0000 0.5672 1 Fe Fe1 3 0.1624 0.3248 0.2510 1 Fe Fe2 3 0.5037 0.0074 0.7508 1 Fe Fe3 1 0.3333 0.6667 0.0015 1 Fe Fe4 1 0.3333 0.6667 0.5006 1 Tc Tc5 1 0.0000 0.0000 0.9368 1 Tc Tc6 1 0.6667 0.3333 0.0656 1 Tc Tc7 1 0.6667 0.3333 0.4228 1 ]
agm003647775
Er4Ho5Sc
data_[Ho10Er8Sc2] 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 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [10.4856] _cell_length_b [10.4856] _cell_length_c [5.6957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [Ho5Er4Sc] _chemical_formula_sum '[Ho10 Er8 Sc2]' _cell_volume [626.2227] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1869 0.1869 0.9581 1 Ho Ho1 2 0.0000 0.0000 0.6758 1 Er Er2 8 0.0000 0.3231 0.4487 1 Sc Sc3 2 0.0000 0.0000 0.2074 1 ]
agm003593002
Cu4Dy4Sm
data_[Sm2Dy8Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Dy 1.2200 1.7500 1.1310 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4_2/n] _cell_length_a [8.8352] _cell_length_b [8.8352] _cell_length_c [5.7493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [86] _chemical_formula_structural [Sm(DyCu)4] _chemical_formula_sum '[Sm2 Dy8 Cu8]' _cell_volume [448.7989] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.0000 1 Dy Dy1 8 0.0892 0.3194 0.5986 1 Cu Cu2 8 0.1387 0.2769 0.1161 1 ]
agm001848513
GaLaMg
data_[La2Mg2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4930] _cell_length_b [3.4930] _cell_length_c [12.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaMgGa] _chemical_formula_sum '[La2 Mg2 Ga2]' _cell_volume [152.0828] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9361 1 Mg Mg1 2 0.0000 0.0000 0.6440 1 Ga Ga2 2 0.0000 0.0000 0.2699 1 ]
agm005101819
CuNiO6Te
data_[Cu2Ni2Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2nm] _cell_length_a [4.6063] _cell_length_b [4.6063] _cell_length_c [9.1157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [102] _chemical_formula_structural [CuNiTeO6] _chemical_formula_sum '[Cu2 Ni2 Te2 O12]' _cell_volume [193.4214] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 1.0000 1 Ni Ni1 2 0.0000 0.0000 0.6667 1 Te Te2 2 0.0000 0.0000 0.3345 1 O O3 4 0.1889 0.8111 0.1670 1 O O4 4 0.1932 0.8068 0.4972 1 O O5 4 0.1962 0.8038 0.8352 1 ]
agm002720332
BrO2W
data_[W4Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Fm-3m] _cell_length_a [5.8319] _cell_length_b [5.8319] _cell_length_c [5.8319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [WBrO2] _chemical_formula_sum '[W4 Br4 O8]' _cell_volume [198.3537] _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 [ W W0 4 0.0000 0.0000 0.5000 1 Br Br1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2500 0.2500 0.2500 1 ]
agm002676358
FeLaZr2
data_[La4Zr8Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9430] _cell_length_b [6.9430] _cell_length_c [6.9430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaZr2Fe] _chemical_formula_sum '[La4 Zr8 Fe4]' _cell_volume [334.6853] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Zr Zr1 8 0.2500 0.2500 0.2500 1 Fe Fe2 4 0.0000 0.0000 0.0000 1 ]
agm005709729
Er2In3Y
data_[Y1Er2In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7194] _cell_length_b [3.7194] _cell_length_c [11.3613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YEr2In3] _chemical_formula_sum '[Y1 Er2 In3]' _cell_volume [157.1683] _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 1 0.5000 0.5000 0.5000 1 Er Er1 2 0.5000 0.5000 0.1651 1 In In2 2 0.0000 0.0000 0.3302 1 In In3 1 0.0000 0.0000 0.0000 1 ]
agm003006433
CoIr2P2
data_[Co2P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.8099] _cell_length_b [6.8099] _cell_length_c [2.8970] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Co(PIr)2] _chemical_formula_sum '[Co2 P4 Ir4]' _cell_volume [134.3474] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 P P1 4 0.1577 0.3423 0.0000 1 Ir Ir2 4 0.1456 0.6456 0.5000 1 ]
oqmd-3266659
AuInNiPt
data_[In4Ni4Pt4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3907] _cell_length_b [6.3907] _cell_length_c [6.3907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [InNiPtAu] _chemical_formula_sum '[In4 Ni4 Pt4 Au4]' _cell_volume [260.9990] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.2500 1 Pt Pt2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm002709234
CoNa2Ti
data_[Na8Ti4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7203] _cell_length_b [6.7203] _cell_length_c [6.7203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2TiCo] _chemical_formula_sum '[Na8 Ti4 Co4]' _cell_volume [303.5067] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.0000 0.0000 0.5000 1 ]
oqmd-2858353
InLiMnMo
data_[Li4Mn4In4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1648] _cell_length_b [6.1648] _cell_length_c [6.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMnInMo] _chemical_formula_sum '[Li4 Mn4 In4 Mo4]' _cell_volume [234.2965] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.0000 0.0000 0.5000 1 ]
agm003601253
AcTlTm
data_[Ac2Tm2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tm 1.2500 1.7500 1.0950 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.9372] _cell_length_b [4.9372] _cell_length_c [8.4336] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AcTmTl] _chemical_formula_sum '[Ac2 Tm2 Tl2]' _cell_volume [205.5760] _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 0.1489 1 Tm Tm1 2 0.0000 0.0000 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.7399 1 ]
agm004487259
Dy2S2Se3Y2
data_[Dy4Y4Se6S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.5663] _cell_length_b [5.5663] _cell_length_c [14.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Dy2Y2Se3S2] _chemical_formula_sum '[Dy4 Y4 Se6 S4]' _cell_volume [434.7286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.2132 1 Y Y1 4 0.0000 0.5000 0.0000 1 Se Se2 4 0.0000 0.5000 0.2500 1 Se Se3 2 0.0000 0.0000 0.0000 1 S S4 4 0.0000 0.0000 0.4010 1 ]
oqmd-2034501
Gd2O5Si
data_[Gd8Si4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0941] _cell_length_b [6.9932] _cell_length_c [6.7133] _cell_angle_alpha [90.0000] _cell_angle_beta [107.3558] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Gd2SiO5] _chemical_formula_sum '[Gd8 Si4 O20]' _cell_volume [407.5021] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0270 0.6244 0.2335 1 Gd Gd1 4 0.3850 0.6457 0.0825 1 Si Si2 4 0.2974 0.0885 0.0393 1 O O3 4 0.1128 0.1379 0.9920 1 O O4 4 0.1177 0.6191 0.9483 1 O O5 4 0.2955 0.5704 0.3556 1 O O6 4 0.3671 0.5429 0.7469 1 O O7 4 0.4038 0.2266 0.5494 1 ]
agm001185916
HoTbTc4
data_[Tb4Ho4Tc16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.6441] _cell_length_b [7.6441] _cell_length_c [7.6441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbHoTc4] _chemical_formula_sum '[Tb4 Ho4 Tc16]' _cell_volume [446.6699] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Ho Ho1 4 0.2500 0.2500 0.2500 1 Tc Tc2 16 0.1250 0.1250 0.6250 1 ]
agm004025192
Al2AsIr
data_[Al6As3Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0337] _cell_length_b [3.0337] _cell_length_c [23.9570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al2AsIr] _chemical_formula_sum '[Al6 As3 Ir3]' _cell_volume [190.9460] _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 [ Al Al0 6 0.0000 0.0000 0.2560 1 As As1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
agm005806384
I12La7Se
data_[La21Se3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [16.3451] _cell_length_b [16.3451] _cell_length_c [10.7807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [La7SeI12] _chemical_formula_sum '[La21 Se3 I36]' _cell_volume [2494.3415] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 18 0.0449 0.8834 0.8444 1 La La1 3 0.0000 0.0000 0.5000 1 Se Se2 3 0.0000 0.0000 0.0000 1 I I3 18 0.0228 0.4356 0.6641 1 I I4 18 0.0521 0.8644 0.3414 1 ]
agm005753564
OsRhTc4
data_[Tc16Os4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.3230] _cell_length_b [10.8574] _cell_length_c [7.5165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Tc4OsRh] _chemical_formula_sum '[Tc16 Os4 Rh4]' _cell_volume [352.7996] _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 [ Tc Tc0 8 0.0000 0.0012 0.3333 1 Tc Tc1 8 0.0000 0.1284 0.9928 1 Os Os2 4 0.0000 0.2500 0.6672 1 Rh Rh3 4 0.0000 0.2500 0.3354 1 ]
agm001539900
Ag2AsCrMo
data_[Cr1Ag2Mo1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8149] _cell_length_b [4.8149] _cell_length_c [4.8010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CrAg2MoAs] _chemical_formula_sum '[Cr1 Ag2 Mo1 As1]' _cell_volume [111.3027] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 As As3 1 0.0000 0.0000 0.0000 1 ]
agm002570367
InNi3P
data_[In1Ni3P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6198] _cell_length_b [4.6198] _cell_length_c [4.6198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InNi3P] _chemical_formula_sum '[In1 Ni3 P1]' _cell_volume [98.5995] _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 0.0000 0.0000 0.0000 1 Ni Ni1 3 0.0000 0.0000 0.5000 1 P P2 1 0.5000 0.5000 0.5000 1 ]
agm003564838
Er5NdPr3
data_[Pr12Nd4Er20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.8204] _cell_length_b [8.1795] _cell_length_c [12.3963] _cell_angle_alpha [90.0000] _cell_angle_beta [131.4579] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr3NdEr5] _chemical_formula_sum '[Pr12 Nd4 Er20]' _cell_volume [1278.1831] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0575 0.5000 0.4214 1 Pr Pr1 4 0.2024 0.5000 0.3046 1 Pr Pr2 2 0.0000 0.0000 0.0000 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Nd Nd4 4 0.1585 0.0000 0.3485 1 Er Er5 8 0.2153 0.3020 0.7843 1 Er Er6 4 0.0000 0.3210 0.0000 1 Er Er7 4 0.1140 0.0000 0.8773 1 Er Er8 4 0.1400 0.5000 0.9457 1 ]
agm003490295
La2Sm6Zn
data_[La4Sm12Zn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.6776] _cell_length_b [17.4943] _cell_length_c [3.5768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La2Sm6Zn] _chemical_formula_sum '[La4 Sm12 Zn2]' _cell_volume [605.5672] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.3302 0.5000 1 Sm Sm1 8 0.1700 0.8377 0.0000 1 Sm Sm2 4 0.2292 0.5000 0.5000 1 Zn Zn3 2 0.0000 0.0000 0.0000 1 ]
agm2000073166
As2PbTl4
data_[Tl8As4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.2271] _cell_length_b [4.8258] _cell_length_c [20.6997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Tl4As2Pb] _chemical_formula_sum '[Tl8 As4 Pb2]' _cell_volume [1121.4909] _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 2 0.0767 0.5000 0.3616 1 Tl Tl1 2 0.2318 0.0000 0.6135 1 Tl Tl2 2 0.3454 0.5000 0.4683 1 Tl Tl3 2 0.4113 0.5000 0.6369 1 As As4 2 0.1146 0.0000 0.4734 1 As As5 2 0.2676 0.0000 0.3904 1 Pb Pb6 2 0.0662 0.5000 0.5559 1 ]
agm005024571
ErPrTbY3
data_[Tb4Pr4Y12Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0645] _cell_length_b [15.2154] _cell_length_c [10.1386] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbPrY3Er] _chemical_formula_sum '[Tb4 Pr4 Y12 Er4]' _cell_volume [781.2564] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.4992 0.7500 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Y Y2 8 0.0000 0.3325 0.5003 1 Y Y3 4 0.0000 0.1673 0.7500 1 Er Er4 4 0.0000 0.1667 0.2500 1 ]
agm001180721
KNaZn4
data_[K4Na4Zn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.0637] _cell_length_b [8.0637] _cell_length_c [8.0637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KNaZn4] _chemical_formula_sum '[K4 Na4 Zn16]' _cell_volume [524.3189] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.0000 1 Zn Zn2 16 0.1273 0.1273 0.6273 1 ]
agm001172362
Cd4LaPu
data_[La4Pu4Cd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pu 1.2800 1.7500 0.9675 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.5193] _cell_length_b [8.5193] _cell_length_c [8.5193] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaPuCd4] _chemical_formula_sum '[La4 Pu4 Cd16]' _cell_volume [618.3103] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Cd Cd2 16 0.1249 0.1249 0.6249 1 ]
mp-1228444
BaFeH2O11P3
data_[Ba2Fe2P6H4O22] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.9743] _cell_length_b [7.7863] _cell_length_c [8.8381] _cell_angle_alpha [107.1596] _cell_angle_beta [101.6369] _cell_angle_gamma [95.6013] _symmetry_Int_Tables_number [1] _chemical_formula_structural [BaFeP3H2O11] _chemical_formula_sum '[Ba2 Fe2 P6 H4 O22]' _cell_volume [442.7767] _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 1 0.3303 0.1691 0.8378 1 Ba Ba1 1 0.6684 0.8304 0.1563 1 Fe Fe2 1 0.0025 0.5015 0.0036 1 Fe Fe3 1 0.4936 0.4985 0.4955 1 P P4 1 0.0949 0.2499 0.2239 1 P P5 1 0.2164 0.8032 0.3764 1 P P6 1 0.2905 0.6440 0.8016 1 P P7 1 0.7080 0.3542 0.1954 1 P P8 1 0.7790 0.2028 0.6269 1 P P9 1 0.8984 0.7391 0.7683 1 H H10 1 0.3468 0.0507 0.3349 1 H H11 1 0.6521 0.9482 0.6616 1 H H12 1 0.9816 0.0126 0.4996 1 H H13 1 0.9954 0.9942 0.9829 1 O O14 1 0.0462 0.7027 0.2240 1 O O15 1 0.0671 0.6428 0.6949 1 O O16 1 0.1445 0.9351 0.5120 1 O O17 1 0.1465 0.3342 0.0966 1 O O18 1 0.2609 0.5837 0.9498 1 O O19 1 0.2765 0.2725 0.3624 1 O O20 1 0.3320 0.6716 0.4381 1 O O21 1 0.3739 0.4966 0.6887 1 O O22 1 0.3745 0.9242 0.3215 1 O O23 1 0.4101 0.8340 0.8597 1 O O24 1 0.5861 0.1650 0.1362 1 O O25 1 0.6236 0.5010 0.3086 1 O O26 1 0.6254 0.0753 0.6785 1 O O27 1 0.6617 0.3314 0.5652 1 O O28 1 0.7191 0.7211 0.6308 1 O O29 1 0.7385 0.4157 0.0478 1 O O30 1 0.8457 0.0712 0.4828 1 O O31 1 0.8517 0.6592 0.8983 1 O O32 1 0.9310 0.3546 0.3007 1 O O33 1 0.9553 0.2957 0.7735 1 O O34 1 0.9909 0.9452 0.8505 1 O O35 1 0.9998 0.0487 0.1396 1 ]
agm004786546
AlMnNa2Se4
data_[Na4Mn2Al2Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.2816] _cell_length_b [8.4335] _cell_length_c [6.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [132.0365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Na2MnAlSe4] _chemical_formula_sum '[Na4 Mn2 Al2 Se8]' _cell_volume [402.5275] _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 0.4810 0.0000 1 Na Na1 2 0.0000 0.7049 0.5000 1 Mn Mn2 2 0.0000 0.2618 0.5000 1 Al Al3 2 0.0000 0.0215 0.0000 1 Se Se4 4 0.1892 0.1787 0.9471 1 Se Se5 4 0.2302 0.8931 0.4199 1 ]
agm003943432
CaCuMn
data_[Ca2Mn2Cu2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mn 1.5500 1.4000 0.6483 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.3753] _cell_length_b [3.3753] _cell_length_c [10.6334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [CaMnCu] _chemical_formula_sum '[Ca2 Mn2 Cu2]' _cell_volume [121.1433] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.9953 1 Mn Mn1 2 0.0000 0.0000 0.7083 1 Cu Cu2 2 0.0000 0.0000 0.2965 1 ]
agm003820905
RuSbSr2
data_[Sr4Sb2Ru2] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2686] _cell_length_b [5.1449] _cell_length_c [10.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Sr2SbRu] _chemical_formula_sum '[Sr4 Sb2 Ru2]' _cell_volume [238.8582] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.9769 1 Sr Sr1 2 0.0000 0.5000 0.7552 1 Sb Sb2 2 0.0000 0.5000 0.2002 1 Ru Ru3 2 0.0000 0.0000 0.5678 1 ]
agm2000105491
CrI3K
data_[K2Cr2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnc2] _cell_length_a [18.0961] _cell_length_b [10.7336] _cell_length_c [10.3423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [30] _chemical_formula_structural [KCrI3] _chemical_formula_sum '[K2 Cr2 I6]' _cell_volume [2008.8671] _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 0.0000 0.6217 1 Cr Cr1 2 0.0000 0.0000 0.2039 1 I I2 4 0.0855 0.1294 0.3564 1 I I3 2 0.0000 0.0000 0.9530 1 ]
oqmd-6551969
Ag2HoLaPb2
data_[La1Ho1Ag2Pb2] 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 Ag 1.9300 1.6000 1.0867 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [4.8696] _cell_length_b [4.8696] _cell_length_c [7.6355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [LaHo(AgPb)2] _chemical_formula_sum '[La1 Ho1 Ag2 Pb2]' _cell_volume [156.8032] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.4874 1 Ho Ho1 1 0.0000 0.0000 0.9898 1 Ag Ag2 1 0.3333 0.6667 0.7017 1 Ag Ag3 1 0.6667 0.3333 0.1693 1 Pb Pb4 1 0.3333 0.6667 0.2622 1 Pb Pb5 1 0.6667 0.3333 0.7756 1 ]
oqmd-6455997
GeH6K2Na
data_[K8Na4Ge4H24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2002] _cell_length_b [8.2002] _cell_length_c [8.2002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2NaGeH6] _chemical_formula_sum '[K8 Na4 Ge4 H24]' _cell_volume [551.4094] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Na Na1 4 0.0000 0.0000 0.5000 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 H H3 24 0.0000 0.0000 0.2189 1 ]
agm003984235
Al2CoP
data_[Al4Co2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7123] _cell_length_b [3.7123] _cell_length_c [7.4887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Al2CoP] _chemical_formula_sum '[Al4 Co2 P2]' _cell_volume [103.2026] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.5000 0.2500 1 Co Co1 2 0.0000 0.0000 0.5000 1 P P2 2 0.0000 0.0000 0.0000 1 ]
agm003831552
AuBr
data_[Au6Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9891] _cell_length_b [3.9891] _cell_length_c [23.2339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AuBr] _chemical_formula_sum '[Au6 Br6]' _cell_volume [320.1913] _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 [ Au Au0 6 0.0000 0.0000 0.3672 1 Br Br1 6 0.0000 0.0000 0.0970 1 ]
agm005644526
Cs12Pd2Rb5
data_[Cs24Rb10Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [27.8304] _cell_length_b [10.4516] _cell_length_c [12.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [98.3638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs12Rb5Pd2] _chemical_formula_sum '[Cs24 Rb10 Pd4]' _cell_volume [3597.2406] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.1070 0.2512 0.8881 1 Cs Cs1 8 0.1571 0.2523 0.4961 1 Cs Cs2 4 0.0414 0.5000 0.1804 1 Cs Cs3 4 0.0492 0.0000 0.1594 1 Rb Rb4 4 0.2344 0.5000 0.1882 1 Rb Rb5 4 0.2353 0.0000 0.1868 1 Rb Rb6 2 0.0000 0.0000 0.5000 1 Pd Pd7 4 0.0000 0.2546 0.0000 1 ]
oqmd-6586996
AuSc2Tc3
data_[Sc2Tc3Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tc 1.9000 1.3500 0.7417 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2506] _cell_length_b [3.2506] _cell_length_c [9.4310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2Tc3Au] _chemical_formula_sum '[Sc2 Tc3 Au1]' _cell_volume [99.6544] _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 0.0000 0.0000 0.4956 1 Sc Sc1 1 0.5000 0.5000 0.9976 1 Tc Tc2 1 0.0000 0.0000 0.8167 1 Tc Tc3 1 0.5000 0.5000 0.3466 1 Tc Tc4 1 0.5000 0.5000 0.6730 1 Au Au5 1 0.0000 0.0000 0.1705 1 ]
agm2000130065
Fe6Tc
data_[Fe6Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [6.4865] _cell_length_b [6.4865] _cell_length_c [15.0000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Fe6Tc] _chemical_formula_sum '[Fe6 Tc1]' _cell_volume [546.5605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 6 0.2166 0.4332 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.5000 1 ]
agm005249384
KY
data_[K1Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.6688] _cell_length_b [3.6688] _cell_length_c [7.1867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [KY] _chemical_formula_sum '[K1 Y1]' _cell_volume [83.7742] _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 0.6667 0.3333 0.5000 1 Y Y1 1 0.3333 0.6667 0.0000 1 ]
agm003629447
CoNiPr2
data_[Pr6Co3Ni3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.9931] _cell_length_b [3.9931] _cell_length_c [21.7085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pr2CoNi] _chemical_formula_sum '[Pr6 Co3 Ni3]' _cell_volume [299.7677] _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 0.3469 1 Pr Pr1 3 0.0000 0.0000 0.5222 1 Co Co2 3 0.0000 0.0000 0.1014 1 Ni Ni3 3 0.0000 0.0000 0.7679 1 ]
oqmd-6542986
C2K
data_[K8C16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.6589] _cell_length_b [6.6589] _cell_length_c [6.6589] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [KC2] _chemical_formula_sum '[K8 C16]' _cell_volume [295.2572] _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 [ K K0 8 0.0000 0.0000 0.5000 1 C C1 16 0.1250 0.1250 0.1250 1 ]
agm004333572
Au2BrFe
data_[Fe2Au4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [8.9214] _cell_length_b [3.2595] _cell_length_c [6.6494] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2546] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [FeAu2Br] _chemical_formula_sum '[Fe2 Au4 Br2]' _cell_volume [190.8426] _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 0.2808 0.5000 0.1672 1 Au Au1 2 0.0500 0.0000 0.0311 1 Au Au2 2 0.3090 0.0000 0.8512 1 Br Br3 2 0.3602 0.0000 0.4505 1 ]
agm002866678
IrNb2Re
data_[Nb8Re4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8554] _cell_length_b [5.8554] _cell_length_c [11.4766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nb2ReIr] _chemical_formula_sum '[Nb8 Re4 Ir4]' _cell_volume [393.4821] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.2495 0.2500 0.1250 1 Re Re1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm005620345
Co2La3Nd4
data_[La6Nd8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.1118] _cell_length_b [3.7822] _cell_length_c [9.3576] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8909] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La3(Nd2Co)2] _chemical_formula_sum '[La6 Nd8 Co4]' _cell_volume [549.3616] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0706 0.0000 0.1946 1 La La1 2 0.0000 0.0000 0.5000 1 Nd Nd2 4 0.1419 0.5000 0.8922 1 Nd Nd3 4 0.2264 0.0000 0.6425 1 Co Co4 4 0.1159 0.5000 0.4276 1 ]
agm002895090
HgLa2Sr
data_[Sr4La8Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [9.4377] _cell_length_b [9.4377] _cell_length_c [6.8331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [SrLa2Hg] _chemical_formula_sum '[Sr4 La8 Hg4]' _cell_volume [608.6276] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 La La1 8 0.1980 0.7500 0.1250 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
oqmd-7547120
AgCaSe2TeTm
data_[Ca4Tm4Ag4Te4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0840] _cell_length_b [14.0524] _cell_length_c [11.0579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTmAgTeSe2] _chemical_formula_sum '[Ca4 Tm4 Ag4 Te4 Se8]' _cell_volume [634.6215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.2120 0.7500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.4803 0.2500 1 Te Te3 4 0.0000 0.1133 0.2500 1 Se Se4 8 0.0000 0.3654 0.0633 1 ]
agm002500754
K3ScTl
data_[K3Sc1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.8688] _cell_length_b [6.8688] _cell_length_c [6.8688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [K3ScTl] _chemical_formula_sum '[K3 Sc1 Tl1]' _cell_volume [324.0674] _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 3 0.0000 0.0000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.5000 0.5000 0.5000 1 ]
agm004865278
Ac4LaPr2Sm
data_[Ac4La1Pr2Sm1] 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 Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7069] _cell_length_b [3.8740] _cell_length_c [12.5655] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2957] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ac4LaPr2Sm] _chemical_formula_sum '[Ac4 La1 Pr2 Sm1]' _cell_volume [321.2286] _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 2 0.2504 0.0000 0.7480 1 Ac Ac1 2 0.2510 0.5000 0.2525 1 La La2 1 0.5000 0.5000 0.0000 1 Pr Pr3 1 0.0000 0.0000 0.0000 1 Pr Pr4 1 0.0000 0.5000 0.5000 1 Sm Sm5 1 0.5000 0.0000 0.5000 1 ]
oqmd-6319071
PaPtTl
data_[Pa2Tl2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.7559] _cell_length_b [4.7559] _cell_length_c [6.9112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PaTlPt] _chemical_formula_sum '[Pa2 Tl2 Pt2]' _cell_volume [156.3223] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pa Pa0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.5000 0.6283 1 Pt Pt2 2 0.0000 0.5000 0.2236 1 ]
oqmd-5509770
CaO6SnTe
data_[Ca1Sn1Te1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.3085] _cell_length_b [5.3085] _cell_length_c [4.9614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [CaSnTeO6] _chemical_formula_sum '[Ca1 Sn1 Te1 O6]' _cell_volume [121.0814] _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 Sn Sn1 1 0.3333 0.6667 0.5000 1 Te Te2 1 0.6667 0.3333 0.5000 1 O O3 6 0.3743 0.0186 0.7215 1 ]
agm004624026
Cd2K3O6Te
data_[K6Cd4Te2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9796] _cell_length_b [10.3467] _cell_length_c [6.4666] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9931] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Cd2TeO6] _chemical_formula_sum '[K6 Cd4 Te2 O12]' _cell_volume [380.5132] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1725 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Cd Cd2 4 0.0000 0.3338 0.0000 1 Te Te3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2103 0.1475 0.1869 1 O O5 4 0.2306 0.0000 0.8115 1 ]
agm005144909
AuCdLa2O5
data_[La4Cd2Au2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.0685] _cell_length_b [7.0685] _cell_length_c [5.8805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2CdAuO5] _chemical_formula_sum '[La4 Cd2 Au2 O10]' _cell_volume [293.8123] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.1807 0.3193 0.5000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Au Au2 2 0.0000 0.5000 0.0000 1 O O3 8 0.1326 0.6326 0.2579 1 O O4 2 0.0000 0.0000 0.5000 1 ]
agm003495196
Hg6InNa2
data_[Na4In2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [9.2739] _cell_length_b [9.6673] _cell_length_c [5.1345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Na2InHg6] _chemical_formula_sum '[Na4 In2 Hg12]' _cell_volume [460.3263] _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 0.1680 0.2718 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 Hg Hg2 4 0.0028 0.1674 0.0000 1 Hg Hg3 4 0.1640 0.9340 0.5000 1 Hg Hg4 4 0.1665 0.6055 0.5000 1 ]
agm2000132566
Dy2ErI6
data_[Dy4Er2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [22.4700] _cell_length_b [4.0655] _cell_length_c [19.8127] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy2ErI6] _chemical_formula_sum '[Dy4 Er2 I12]' _cell_volume [1809.9394] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.1461 0.0000 0.5239 1 Er Er1 2 0.0000 0.5000 0.5000 1 I I2 4 0.0798 0.5000 0.6215 1 I I3 4 0.1101 0.5000 0.4125 1 I I4 4 0.2396 0.5000 0.5835 1 ]
agm003880873
NiReW2
data_[Re3Ni3W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7536] _cell_length_b [2.7536] _cell_length_c [27.2040] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ReNiW2] _chemical_formula_sum '[Re3 Ni3 W6]' _cell_volume [178.6396] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 3 -0.0000 -0.0000 0.5000 1 Ni Ni1 3 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.0000 0.2535 1 ]
oqmd-2872174
CrLiMoNb
data_[Li4Nb4Cr4Mo4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2068] _cell_length_b [6.2068] _cell_length_c [6.2068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiNbCrMo] _chemical_formula_sum '[Li4 Nb4 Cr4 Mo4]' _cell_volume [239.1091] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Nb Nb1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 Mo Mo3 4 0.2500 0.2500 0.7500 1 ]
agm005992380
LiRh3Sc3
data_[Li4Sc12Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [8.9133] _cell_length_b [8.9897] _cell_length_c [6.2357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li(ScRh)3] _chemical_formula_sum '[Li4 Sc12 Rh12]' _cell_volume [499.6495] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2468 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.2423 0.0000 1 Sc Sc2 4 0.0000 0.2554 0.5000 1 Sc Sc3 4 0.2443 0.5000 0.0000 1 Rh Rh4 8 0.2500 0.2500 0.2521 1 Rh Rh5 4 0.0000 0.0000 0.2545 1 ]
agm005883070
Ce2O4Pu
data_[Ce4Pu2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.0351] _cell_length_b [3.5801] _cell_length_c [6.0923] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0666] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2PuO4] _chemical_formula_sum '[Ce4 Pu2 O8]' _cell_volume [233.7487] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1939 0.5000 0.6962 1 Pu Pu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.1367 0.0000 0.4291 1 O O3 4 0.1471 0.5000 0.0292 1 ]
agm002139762
Al4C5Mn2
data_[Mn6Al12C15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2478] _cell_length_b [3.2478] _cell_length_c [37.9822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn2Al4C5] _chemical_formula_sum '[Mn6 Al12 C15]' _cell_volume [346.9732] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 6 0.0000 0.0000 0.3597 1 Al Al1 6 0.0000 0.0000 0.0817 1 Al Al2 6 0.0000 0.0000 0.1914 1 C C3 6 0.0000 0.0000 0.1326 1 C C4 6 0.0000 0.0000 0.2739 1 C C5 3 0.0000 0.0000 0.0000 1 ]
agm004048160
InKSi2
data_[K2In2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.7437] _cell_length_b [4.1417] _cell_length_c [14.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [KInSi2] _chemical_formula_sum '[K2 In2 Si4]' _cell_volume [225.0804] _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 0.2918 1 In In1 2 0.0000 0.0000 0.4968 1 Si Si2 2 0.0000 0.0000 0.0550 1 Si Si3 2 0.0000 0.5000 0.6564 1 ]
agm005207321
DyGaNiTm
data_[Dy2Tm2Ga2Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3269] _cell_length_b [3.6799] _cell_length_c [10.8046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [DyTmGaNi] _chemical_formula_sum '[Dy2 Tm2 Ga2 Ni2]' _cell_volume [172.0359] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.0000 0.1439 1 Tm Tm1 2 0.5000 0.0000 0.8616 1 Ga Ga2 2 0.0000 0.0000 0.4281 1 Ni Ni3 2 0.5000 0.0000 0.5664 1 ]
agm002991687
La2LiTe2
data_[Li2La4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.8094] _cell_length_b [8.8094] _cell_length_c [4.1284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Li(LaTe)2] _chemical_formula_sum '[Li2 La4 Te4]' _cell_volume [320.3880] _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 La La1 4 0.1503 0.3497 0.0000 1 Te Te2 4 0.1499 0.6499 0.5000 1 ]
agm001141271
Au2BaPa
data_[Ba1Pa1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pa 1.5000 1.8000 1.0400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7777] _cell_length_b [3.7777] _cell_length_c [7.8758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaPaAu2] _chemical_formula_sum '[Ba1 Pa1 Au2]' _cell_volume [112.3956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1 Pa Pa1 1 0.5000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.1949 1 ]
oqmd-5318281
CeHfN2
data_[Ce3Hf3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Hf 1.3000 1.5500 0.8500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3499] _cell_length_b [3.3499] _cell_length_c [17.5199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeHfN2] _chemical_formula_sum '[Ce3 Hf3 N6]' _cell_volume [170.2631] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Hf Hf1 3 -0.0000 -0.0000 0.5000 1 N N2 6 0.0000 0.0000 0.2335 1 ]
agm002366311
Ba2NdO6Y
data_[Ba4Nd2Y2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [6.2809] _cell_length_b [6.2809] _cell_length_c [9.1133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Ba2NdYO6] _chemical_formula_sum '[Ba4 Nd2 Y2 O12]' _cell_volume [359.5205] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.5000 0.2500 1 Nd Nd1 2 0.0000 0.0000 0.0000 1 Y Y2 2 0.0000 0.0000 0.5000 1 O O3 8 0.1762 0.6860 0.5000 1 O O4 4 0.0000 0.0000 0.2538 1 ]
agm004867742
Ho2Pr4TbTh
data_[Tb1Pr4Ho2Th1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1324] _cell_length_b [5.1324] _cell_length_c [10.2881] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbPr4Ho2Th] _chemical_formula_sum '[Tb1 Pr4 Ho2 Th1]' _cell_volume [271.0000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Pr Pr1 4 0.0000 0.5000 0.2517 1 Ho Ho2 1 0.0000 0.0000 0.0000 1 Ho Ho3 1 0.5000 0.5000 0.5000 1 Th Th4 1 0.0000 0.0000 0.5000 1 ]
agm001234729
AlBi5
data_[Al2Bi10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0011] _cell_length_b [17.6065] _cell_length_c [5.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [AlBi5] _chemical_formula_sum '[Al2 Bi10]' _cell_volume [369.3635] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.1785 0.5000 1 Bi Bi2 4 0.0000 0.3691 0.0000 1 Bi Bi3 2 0.0000 0.5000 0.5000 1 ]
oqmd-1947146
Co2Li3O12Ta3
data_[Li24Ta24Co16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ta 1.5000 1.4500 0.8200 Co 1.8800 1.3500 0.7683 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [11.3352] _cell_length_b [11.3352] _cell_length_c [11.3352] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Li3Ta3(CoO6)2] _chemical_formula_sum '[Li24 Ta24 Co16 O96]' _cell_volume [1456.4370] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 24 0.0000 0.2500 0.3750 1 Ta Ta1 24 0.0000 0.2500 0.1250 1 Co Co2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0220 0.9340 0.8476 1 ]
agm001241127
ErOsPu
data_[Er4Pu4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6907] _cell_length_b [6.6907] _cell_length_c [6.6907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErPuOs] _chemical_formula_sum '[Er4 Pu4 Os4]' _cell_volume [299.5068] _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 0.0000 0.0000 0.5000 1 Pu Pu1 4 0.0000 0.0000 0.0000 1 Os Os2 4 0.2500 0.2500 0.2500 1 ]
agm004559173
As4Ba2RbSn2
data_[Rb2Ba4Sn4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0205] _cell_length_b [4.9440] _cell_length_c [7.5155] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbBa2(SnAs2)2] _chemical_formula_sum '[Rb2 Ba4 Sn4 As8]' _cell_volume [593.9046] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Ba Ba1 4 0.1323 0.0000 0.5603 1 Sn Sn2 4 0.1659 0.5000 0.9873 1 As As3 4 0.0085 0.5000 0.6724 1 As As4 4 0.2184 0.0000 0.1930 1 ]
agm001128957
Ac2PuSn
data_[Ac2Pu1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pu 1.2800 1.7500 0.9675 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3241] _cell_length_b [4.3241] _cell_length_c [7.4875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ac2PuSn] _chemical_formula_sum '[Ac2 Pu1 Sn1]' _cell_volume [139.9978] _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 2 0.0000 0.0000 0.2325 1 Pu Pu1 1 0.5000 0.5000 0.5000 1 Sn Sn2 1 0.5000 0.5000 0.0000 1 ]
oqmd-8908502
AuC2TlW4
data_[Tl1W4Au1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 W 2.3600 1.3500 0.7667 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.1476] _cell_length_b [3.1476] _cell_length_c [13.8192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [TlW4AuC2] _chemical_formula_sum '[Tl1 W4 Au1 C2]' _cell_volume [118.5670] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.6667 0.3333 0.5000 1 W W1 2 0.0000 0.0000 0.3231 1 W W2 2 0.6667 0.3333 0.1629 1 Au Au3 1 0.0000 0.0000 0.0000 1 C C4 2 0.3333 0.6667 0.2433 1 ]
agm005791417
Er2Pm12Tl
data_[Pm24Er4Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/nbm] _cell_length_a [6.6741] _cell_length_b [6.6741] _cell_length_c [23.7501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [125] _chemical_formula_structural [Pm12Er2Tl] _chemical_formula_sum '[Pm24 Er4 Tl2]' _cell_volume [1057.9218] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 8 0.1666 0.3334 0.4344 1 Pm Pm1 8 0.2465 0.2535 0.9065 1 Pm Pm2 4 0.0000 0.0000 0.2002 1 Pm Pm3 4 0.0000 0.0000 0.3275 1 Er Er4 4 0.0000 0.5000 0.2494 1 Tl Tl5 2 0.0000 0.5000 0.0000 1 ]
oqmd-3150278
CrNdSm
data_[Nd4Sm4Cr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1535] _cell_length_b [7.1535] _cell_length_c [7.1535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdSmCr] _chemical_formula_sum '[Nd4 Sm4 Cr4]' _cell_volume [366.0608] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 ]
agm005761718
NdScSn6
data_[Nd1Sc1Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8119] _cell_length_b [4.8119] _cell_length_c [8.9791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdScSn6] _chemical_formula_sum '[Nd1 Sc1 Sn6]' _cell_volume [207.9048] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.5000 1 Sn Sn2 4 0.0000 0.5000 0.2622 1 Sn Sn3 1 0.5000 0.5000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.5000 1 ]
oqmd-4053182
Ba2TbW2
data_[Ba4Tb2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [5.1680] _cell_length_b [5.1829] _cell_length_c [12.6161] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8869] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ba2TbW2] _chemical_formula_sum '[Ba4 Tb2 W4]' _cell_volume [332.9022] _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 0.1080 0.5000 0.2572 1 Ba Ba1 2 0.3932 0.0000 0.7431 1 Tb Tb2 2 0.0085 0.0000 0.0000 1 W W3 4 0.4951 0.2508 0.4999 1 ]
agm001588300
Ca2NbOsTa
data_[Ca2Ta1Nb1Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Nb 1.6000 1.4500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1877] _cell_length_b [5.1877] _cell_length_c [4.7382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TaNbOs] _chemical_formula_sum '[Ca2 Ta1 Nb1 Os1]' _cell_volume [127.5172] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.0000 1 Ta Ta1 1 0.5000 0.5000 0.5000 1 Nb Nb2 1 0.0000 0.0000 0.0000 1 Os Os3 1 0.0000 0.0000 0.5000 1 ]
agm004820150
NaPmSn2Te4
data_[Na1Pm1Sn2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.8006] _cell_length_b [4.5203] _cell_length_c [7.9379] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7199] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaPm(SnTe2)2] _chemical_formula_sum '[Na1 Pm1 Sn2 Te4]' _cell_volume [265.0956] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Pm Pm1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.5000 0.5000 1 Sn Sn3 1 0.5000 0.0000 0.5000 1 Te Te4 2 0.2419 0.0000 0.7493 1 Te Te5 2 0.2438 0.5000 0.2477 1 ]
agm005890107
Mg3PbTl3
data_[Mg12Tl12Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [10.1557] _cell_length_b [10.3907] _cell_length_c [7.1358] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Mg3Tl3Pb] _chemical_formula_sum '[Mg12 Tl12 Pb4]' _cell_volume [753.0076] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2567 1 Mg Mg1 4 0.0000 0.0000 0.2536 1 Tl Tl2 4 0.0000 0.2424 0.5000 1 Tl Tl3 4 0.0000 0.2766 0.0000 1 Tl Tl4 4 0.2016 0.5000 0.5000 1 Pb Pb5 4 0.2485 0.5000 0.0000 1 ]
agm005503292
Fe4Os5
data_[Fe8Os10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.9277] _cell_length_b [7.9277] _cell_length_c [3.7531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Fe4Os5] _chemical_formula_sum '[Fe8 Os10]' _cell_volume [235.8725] _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 8 0.0000 0.3331 0.0000 1 Os Os1 8 0.1685 0.1685 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
agm002812280
CaCd2Rh
data_[Ca4Cd8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cd 1.6900 1.5500 1.0900 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.1926] _cell_length_b [4.1926] _cell_length_c [20.7739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [CaCd2Rh] _chemical_formula_sum '[Ca4 Cd8 Rh4]' _cell_volume [365.1675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2175 0.2500 0.1250 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
agm002908148
Al2Mn2Os
data_[Mn4Al4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.0983] _cell_length_b [3.0983] _cell_length_c [14.4987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Mn2Al2Os] _chemical_formula_sum '[Mn4 Al4 Os2]' _cell_volume [139.1763] _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 0.0000 0.5000 0.2500 1 Al Al1 4 0.0000 0.0000 0.4014 1 Os Os2 2 0.0000 0.0000 0.0000 1 ]
agm001394754
CePaPuTl
data_[Ce4Pu4Pa4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4823] _cell_length_b [7.4823] _cell_length_c [7.4823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CePuPaTl] _chemical_formula_sum '[Ce4 Pu4 Pa4 Tl4]' _cell_volume [418.8972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.2500 0.2500 0.2500 1 Pu Pu1 4 0.2500 0.2500 0.7500 1 Pa Pa2 4 0.0000 0.0000 0.5000 1 Tl Tl3 4 0.0000 0.0000 0.0000 1 ]
agm005453512
K4TeZr
data_[K16Zr4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.9959] _cell_length_b [9.9959] _cell_length_c [9.9959] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K4ZrTe] _chemical_formula_sum '[K16 Zr4 Te4]' _cell_volume [998.7797] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.1238 0.1238 0.6238 1 Zr Zr1 4 0.0000 0.0000 0.0000 1 Te Te2 4 0.2500 0.2500 0.2500 1 ]
agm006127923
Ac12AuRu6
data_[Ac24Ru12Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ru 2.2000 1.3000 0.6610 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [10.6909] _cell_length_b [10.6909] _cell_length_c [10.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Ac12Ru6Au] _chemical_formula_sum '[Ac24 Ru12 Au2]' _cell_volume [1221.9078] _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 24 0.0000 0.3057 0.1903 1 Ru Ru1 12 0.0000 0.1205 0.5000 1 Au Au2 2 0.0000 0.0000 0.0000 1 ]
agm006026264
NdTm15Y4
data_[Nd1Y4Tm15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9694] _cell_length_b [4.9694] _cell_length_c [24.8497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdY4Tm15] _chemical_formula_sum '[Nd1 Y4 Tm15]' _cell_volume [613.6639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Y Y1 2 0.0000 0.0000 0.2006 1 Y Y2 2 0.0000 0.0000 0.4003 1 Tm Tm3 4 0.0000 0.5000 0.1009 1 Tm Tm4 4 0.0000 0.5000 0.3005 1 Tm Tm5 2 0.0000 0.5000 0.5000 1 Tm Tm6 2 0.5000 0.5000 0.2010 1 Tm Tm7 2 0.5000 0.5000 0.4001 1 Tm Tm8 1 0.5000 0.5000 0.0000 1 ]