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Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co P P P P P P P 9.09 9.09 3.64 90 90 120

9.1 9.1 3.6 90 90 120 Pr 0.33 0.67 0.00 Pr 0.67 0.33 0.50 Co 0.43 0.06 0.00 Co 0.94 0.37 0.00 Co 0.63 0.57 0.00 Co 0.38 0.43 0.50 Co 0.57 0.95 0.50 Co 0.05 0.62 0.50 Co 0.15 0.27 0.00 Co 0.73 0.88 0.00 Co 0.12 0.85 0.00 Co 0.23 0.10 0.50 Co 0.90 0.13 0.50 Co 0.87 0.77 0.50 P 0.10 0.40 0.50 P 0.60 0.71 0.50 P 0.29 0.90 0.50 P 1.00 1.00 0.00 P 0.40 0.29 0.00 P 0.71 0.11 0.00 P 0.89 0.60 0.00

mb-mp-gap-106008

Pr Pr 1 5.6 Co 2 3.0 1 84 Co 2 3.0 3 86 1 -113 Co 2 3.0 1 27 4 10 Co 5 2.7 1 61 2 0 Co 1 3.0 6 87 5 -85 Co 1 3.0 7 87 6 87 Co 6 2.6 1 67 5 -102 Co 5 2.5 7 36 1 110 Co 8 2.6 1 67 7 86 Co 6 2.6 9 62 3 -46 Co 4 2.8 2 74 3 -87 Co 10 2.7 5 64 2 11 P 9 2.3 8 26 6 52 P 14 2.2 5 53 10 70 P 11 2.3 7 26 8 53 P 10 2.1 14 63 5 -126 P 9 2.2 6 55 5 41 P 3 2.3 4 28 13 -43 P 5 2.3 4 28 14 43

Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co P P P P P P P

data_Pr2Co12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.09 _cell_length_b 9.09 _cell_length_c 3.64 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.01 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Co12P7 _chemical_formula_sum 'Pr2 Co12 P7' _cell_volume 260.39 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.33 0.67 0.0 1.0 Pr Pr1 1 0.67 0.33 0.5 1.0 Co Co2 1 0.43 0.06 0.0 1.0 Co Co3 1 0.94 0.37 0.0 1.0 Co Co4 1 0.63 0.57 0.0 1.0 Co Co5 1 0.38 0.43 0.5 1.0 Co Co6 1 0.57 0.95 0.5 1.0 Co Co7 1 0.05 0.62 0.5 1.0 Co Co8 1 0.15 0.27 0.0 1.0 Co Co9 1 0.73 0.88 0.0 1.0 Co Co10 1 0.12 0.85 0.0 1.0 Co Co11 1 0.23 0.1 0.5 1.0 Co Co12 1 0.9 0.13 0.5 1.0 Co Co13 1 0.87 0.77 0.5 1.0 P P14 1 0.1 0.4 0.5 1.0 P P15 1 0.6 0.71 0.5 1.0 P P16 1 0.29 0.9 0.5 1.0 P P17 1 1.0 1.0 0.0 1.0 P P18 1 0.4 0.29 0.0 1.0 P P19 1 0.71 0.11 0.0 1.0 P P20 1 0.89 0.6 0.0 1.0

Pr Pr Co Co Co Co Co Co Co Co Co Co Co Co P P P P P P P 0 14 o o - 0 14 o o o 0 7 o o - 0 7 o o o 0 3 - o o 0 16 o o - 0 16 o o o 0 2 o + o 0 10 o o o 0 5 o o - 0 5 o o o 0 8 o o o 0 4 o o o 0 15 o o - 0 15 o o o 0 6 o o - 0 6 o o o 0 9 o o o 1 2 o o o 1 2 o o + 1 18 o o o 1 18 o o + 1 11 o o o 1 4 o o o 1 4 o o + 1 13 o o o 1 5 o o o 1 19 o o o 1 19 o o + 1 12 o o o 1 6 o - o 1 20 o o o 1 20 o o + 1 3 o o o 1 3 o o + 1 7 + o o 2 16 o - - 2 16 o - o 2 10 o - o 2 11 o o - 2 11 o o o 2 18 o o o 2 6 o - - 2 6 o - o 2 19 o o o 3 19 o o o 3 7 + o - 3 7 + o o 3 20 o o o 3 12 o o - 3 12 o o o 3 8 + o o 3 14 + o - 3 14 + o o 4 5 o o - 4 5 o o o 4 18 o o o 4 15 o o - 4 15 o o o 4 9 o o o 4 13 o o - 4 13 o o o 4 20 o o o 5 8 o o o 5 8 o o + 5 14 o o o 5 18 o o o 5 18 o o + 5 11 o o o 5 15 o o o 6 16 o o o 6 9 o o o 6 9 o o + 6 15 o o o 6 19 o + o 6 19 o + + 6 12 o + o 7 20 - o o 7 20 - o + 7 10 o o o 7 10 o o + 7 13 - o o 7 14 o o o 7 16 o o o 8 12 - o - 8 12 - o o 8 17 - - o 8 14 o o - 8 14 o o o 8 11 o o - 8 11 o o o 8 18 o o o 9 15 o o - 9 15 o o o 9 19 o + o 9 13 o o - 9 13 o o o 9 12 o + - 9 12 o + o 9 17 o o o 10 13 - o - 10 13 - o o 10 20 - o o 10 11 o + - 10 11 o + o 10 17 - o o 10 16 o o - 10 16 o o o 11 17 - - o 11 17 - - + 11 16 o - o 11 18 o o o 11 18 o o + 12 19 o o o 12 19 o o + 12 17 o - o 12 17 o - + 12 14 + o o 13 15 o o o 13 20 o o o 13 20 o o + 13 17 o o o 13 17 o o +

data_Pr2Co12P7 _symmetry_space_group_name_H-M P-6 _cell_length_a 9.09 _cell_length_b 9.09 _cell_length_c 3.64 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 174 _chemical_formula_structural Pr2Co12P7 _chemical_formula_sum 'Pr2 Co12 P7' _cell_volume 260.41 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.33 0.67 0.0 1.0 Pr Pr1 1 0.67 0.33 0.5 1.0 Co Co2 3 0.05 0.62 0.5 1.0 Co Co3 3 0.12 0.85 0.0 1.0 Co Co4 3 0.23 0.1 0.5 1.0 Co Co5 3 0.43 0.06 0.0 1.0 P P6 3 0.1 0.4 0.5 1.0 P P7 3 0.4 0.29 0.0 1.0 P P8 1 0.0 0.0 0.0 1.0

P-6 P (1a) [Co]1[Co]234[Co][Co]567[Co]3P345[Co]2[Co]1([Co]6)[Co]73 Pr (1c) [Co]1234[Co]567P893[Co]32[Co]2%10%11[Co]%121P145[Co]46[Co]56%13[Co]78P786[Pr]6%1491P12%12[Co]29%11P3%106[Co]79[Co]3%138P45%14[Co]123 Pr (1f) [Co]12[Co@]34[P@@]51[Co]1[Co@@]67[Co]8[P@]94[Co]3[P@]34[Pr]%10%1159[P@@]52[Co]([Co@]35[Co]4[P@]78%11)[P@]16%10 Co (3j) [Co]12[Co]3P451[Co]1P673[Co]3895[P@]52[Co]6[Co]285[Co]7[P@]92[Co@]413 Co (3j) [Co]1[P@]23[Co]4[Co]563[Co]3782P291[Pr]P47([Pr]2)[Co]6[P@@]58[Co]39 P (3j) [Pr]12[Co@]34[Co@]56[Pr@@]73[Co]382P291[Co@@]14[Co@@]32[Co]591[Co@]678 Co (3k) [Co]12[Co]3P452[Co]2678P1[Co]1[P@]32[Co]261[P@@]18[Co]5[Co]4P7[Co]21 Co (3k) [Co]1[P@]23[Co]4[Co]563[Co]3782P291[Co][P@]57[Co@]68P43([Pr]2)[Pr]9 P (3k) [Pr]12[Co@]34[Co@]56[Pr@]73[Co]382P291[Co@@]14[Co@@]32[Co]591[Co@]678

Co12P7Pr2

Sc Sc Sc Sc Sc Sc Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ir Ir Ir Ir Ir Ir Ir 8.75 8.75 8.75 60 60 60

8.8 8.8 8.8 59 59 59 Sc 0.71 0.29 0.29 Sc 0.29 0.71 0.71 Sc 0.29 0.71 0.29 Sc 0.29 0.29 0.71 Sc 0.71 0.29 0.71 Sc 0.71 0.71 0.29 Al 0.33 0.33 0.33 Al 0.33 0.33 1.00 Al 1.00 0.33 0.33 Al 0.33 1.00 0.33 Al 0.67 0.67 0.67 Al 0.67 0.67 0.00 Al 0.67 0.00 0.67 Al 0.00 0.67 0.67 Al 0.12 0.12 0.12 Al 0.12 0.12 0.64 Al 0.64 0.12 0.12 Al 0.12 0.64 0.12 Al 0.88 0.88 0.88 Al 0.88 0.88 0.36 Al 0.88 0.36 0.88 Al 0.36 0.88 0.88 Ir 0.00 0.00 0.00 Ir 0.50 0.00 0.00 Ir 0.00 0.50 0.50 Ir 0.00 0.50 0.00 Ir 0.00 0.00 0.50 Ir 0.50 0.00 0.50 Ir 0.50 0.50 0.00

mb-mp-gap-106014

Sc Sc 1 5.1 Sc 1 3.6 2 45 Sc 1 3.6 3 60 2 55 Sc 4 3.6 1 60 2 -55 Sc 3 3.6 1 60 2 55 Al 1 2.9 3 52 4 63 Al 2 2.9 5 52 4 63 Al 5 2.9 6 52 1 63 Al 6 2.9 2 52 3 63 Al 6 2.9 2 52 5 -63 Al 6 2.9 3 52 1 63 Al 5 2.9 4 52 1 -63 Al 2 2.9 4 52 3 63 Al 7 4.6 1 135 3 141 Al 7 2.8 4 63 13 100 Al 7 2.8 1 63 12 100 Al 7 2.8 3 63 12 -100 Al 11 4.6 2 135 5 -141 Al 11 2.8 6 63 9 100 Al 11 2.8 5 63 9 -100 Al 11 2.8 2 63 10 100 Ir 15 2.6 17 145 16 -145 Ir 15 2.7 17 33 23 0 Ir 7 2.5 14 36 18 -57 Ir 15 2.7 18 33 25 126 Ir 15 2.7 16 33 25 -126 Ir 7 2.5 13 36 16 -57 Ir 7 2.5 12 36 17 -57

Sc Sc Sc Sc Sc Sc Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ir Ir Ir Ir Ir Ir Ir

data_Sc6Al16Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75 _cell_length_b 8.75 _cell_length_c 8.75 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6Al16Ir7 _chemical_formula_sum 'Sc6 Al16 Ir7' _cell_volume 473.95 _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 0.71 0.29 0.29 1.0 Sc Sc1 1 0.29 0.71 0.71 1.0 Sc Sc2 1 0.29 0.71 0.29 1.0 Sc Sc3 1 0.29 0.29 0.71 1.0 Sc Sc4 1 0.71 0.29 0.71 1.0 Sc Sc5 1 0.71 0.71 0.29 1.0 Al Al6 1 0.33 0.33 0.33 1.0 Al Al7 1 0.33 0.33 1.0 1.0 Al Al8 1 1.0 0.33 0.33 1.0 Al Al9 1 0.33 1.0 0.33 1.0 Al Al10 1 0.67 0.67 0.67 1.0 Al Al11 1 0.67 0.67 0.0 1.0 Al Al12 1 0.67 0.0 0.67 1.0 Al Al13 1 0.0 0.67 0.67 1.0 Al Al14 1 0.12 0.12 0.12 1.0 Al Al15 1 0.12 0.12 0.64 1.0 Al Al16 1 0.64 0.12 0.12 1.0 Al Al17 1 0.12 0.64 0.12 1.0 Al Al18 1 0.88 0.88 0.88 1.0 Al Al19 1 0.88 0.88 0.36 1.0 Al Al20 1 0.88 0.36 0.88 1.0 Al Al21 1 0.36 0.88 0.88 1.0 Ir Ir22 1 0.0 0.0 0.0 1.0 Ir Ir23 1 0.5 0.0 0.0 1.0 Ir Ir24 1 0.0 0.5 0.5 1.0 Ir Ir25 1 0.0 0.5 0.0 1.0 Ir Ir26 1 0.0 0.0 0.5 1.0 Ir Ir27 1 0.5 0.0 0.5 1.0 Ir Ir28 1 0.5 0.5 0.0 1.0

Sc Sc Sc Sc Sc Sc Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ir Ir Ir Ir Ir Ir Ir 0 27 o o o 0 16 o o o 0 12 o o o 0 28 o o o 0 6 o o o 0 14 + o o 0 19 o - o 0 26 + o o 0 25 + o o 0 11 o o o 0 20 o o - 0 8 o o o 1 13 o o o 1 25 o o + 1 17 o o + 1 7 o o o 1 26 o + o 1 15 o + o 1 18 - o o 1 28 o o + 1 10 o o o 1 9 o o o 1 27 o + o 1 21 o o o 2 24 o o o 2 17 o o o 2 6 o o o 2 13 o o o 2 14 o + o 2 19 - o o 2 26 o + o 2 28 o o o 2 11 o o o 2 23 o + o 2 21 o o - 2 9 o o o 3 15 o o o 3 14 o o + 3 21 o - o 3 24 o o o 3 25 o o + 3 13 o o o 3 20 - o o 3 27 o o o 3 23 o o + 3 12 o o o 3 6 o o o 3 7 o o o 4 12 o o o 4 23 o o + 4 16 o o + 4 28 o o + 4 7 o o o 4 26 + o o 4 15 + o o 4 18 o - o 4 8 o o o 4 24 + o o 4 20 o o o 4 10 o o o 5 11 o o o 5 10 o o o 5 23 o + o 5 27 o + o 5 9 o o o 5 25 + o o 5 24 + o o 5 17 + o o 5 8 o o o 5 18 o o - 5 16 o + o 5 19 o o o 6 9 o - o 6 15 o o o 6 17 o o o 6 8 - o o 6 24 o o o 6 16 o o o 6 27 o o o 6 28 o o o 6 7 o o - 7 14 o o + 7 9 o - + 7 25 o o + 7 17 o o + 7 8 - o + 7 23 o o + 7 16 o o + 7 28 o o + 8 26 + o o 8 14 + o o 8 15 + o o 8 9 + - o 8 25 + o o 8 24 + o o 8 17 + o o 9 14 o + o 9 26 o + o 9 15 o + o 9 23 o + o 9 27 o + o 9 16 o + o 10 28 o o + 10 27 o + o 10 21 o o o 10 24 + o o 10 20 o o o 10 19 o o o 10 13 + o o 10 12 o + o 10 11 o o + 11 28 o o o 11 21 o o - 11 23 o + o 11 20 o o - 11 25 + o o 11 13 + o - 11 12 o + - 11 18 o o - 12 27 o o o 12 23 o o + 12 21 o - o 12 19 o - o 12 26 + o o 12 13 + - o 12 18 o - o 13 24 o o o 13 25 o o + 13 20 - o o 13 19 - o o 13 18 - o o 13 26 o + o 14 22 o o o 14 19 - - o 14 26 o o o 14 20 - o - 14 21 o - - 14 23 o o o 14 25 o o o 15 26 o o o 15 18 - - o 15 22 o o + 15 20 - o o 15 27 o o o 15 21 o - o 15 24 o o o 16 23 o o o 16 27 o o o 16 28 o o o 16 22 + o o 16 18 o - - 16 19 o - o 16 20 o o - 17 25 o o o 17 24 o o o 17 22 o + o 17 18 - o - 17 19 - o o 17 28 o o o 17 21 o o - 18 25 + o + 18 23 o + + 18 26 + + o 18 22 + + + 19 24 + o o 19 27 o + o 19 22 + + o 19 26 + + o 20 28 o o + 20 22 + o + 20 24 + o o 20 25 + o + 21 22 o + + 21 28 o o + 21 27 o + o 21 23 o + +

data_Sc6Al16Ir7 _symmetry_space_group_name_H-M Fm-3m _cell_length_a 12.38 _cell_length_b 12.38 _cell_length_c 12.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 225 _chemical_formula_structural Sc6Al16Ir7 _chemical_formula_sum 'Sc24 Al64 Ir28' _cell_volume 1895.79 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x, z' 4 'y, -x, -z' 5 '-x, -y, z' 6 'x, y, -z' 7 'y, -x, z' 8 '-y, x, -z' 9 'x, -y, -z' 10 '-x, y, z' 11 '-y, -x, -z' 12 'y, x, z' 13 '-x, y, -z' 14 'x, -y, z' 15 'y, x, -z' 16 '-y, -x, z' 17 'z, x, y' 18 '-z, -x, -y' 19 'z, -y, x' 20 '-z, y, -x' 21 'z, -x, -y' 22 '-z, x, y' 23 'z, y, -x' 24 '-z, -y, x' 25 '-z, x, -y' 26 'z, -x, y' 27 '-z, -y, -x' 28 'z, y, x' 29 '-z, -x, y' 30 'z, x, -y' 31 '-z, y, x' 32 'z, -y, -x' 33 'y, z, x' 34 '-y, -z, -x' 35 'x, z, -y' 36 '-x, -z, y' 37 '-y, z, -x' 38 'y, -z, x' 39 '-x, z, y' 40 'x, -z, -y' 41 '-y, -z, x' 42 'y, z, -x' 43 '-x, -z, -y' 44 'x, z, y' 45 'y, -z, -x' 46 '-y, z, x' 47 'x, -z, y' 48 '-x, z, -y' 49 'x+1/2, y+1/2, z' 50 '-x+1/2, -y+1/2, -z' 51 '-y+1/2, x+1/2, z' 52 'y+1/2, -x+1/2, -z' 53 '-x+1/2, -y+1/2, z' 54 'x+1/2, y+1/2, -z' 55 'y+1/2, -x+1/2, z' 56 '-y+1/2, x+1/2, -z' 57 'x+1/2, -y+1/2, -z' 58 '-x+1/2, y+1/2, z' 59 '-y+1/2, -x+1/2, -z' 60 'y+1/2, x+1/2, z' 61 '-x+1/2, y+1/2, -z' 62 'x+1/2, -y+1/2, z' 63 'y+1/2, x+1/2, -z' 64 '-y+1/2, -x+1/2, z' 65 'z+1/2, x+1/2, y' 66 '-z+1/2, -x+1/2, -y' 67 'z+1/2, -y+1/2, x' 68 '-z+1/2, y+1/2, -x' 69 'z+1/2, -x+1/2, -y' 70 '-z+1/2, x+1/2, y' 71 'z+1/2, y+1/2, -x' 72 '-z+1/2, -y+1/2, x' 73 '-z+1/2, x+1/2, -y' 74 'z+1/2, -x+1/2, y' 75 '-z+1/2, -y+1/2, -x' 76 'z+1/2, y+1/2, x' 77 '-z+1/2, -x+1/2, y' 78 'z+1/2, x+1/2, -y' 79 '-z+1/2, y+1/2, x' 80 'z+1/2, -y+1/2, -x' 81 'y+1/2, z+1/2, x' 82 '-y+1/2, -z+1/2, -x' 83 'x+1/2, z+1/2, -y' 84 '-x+1/2, -z+1/2, y' 85 '-y+1/2, z+1/2, -x' 86 'y+1/2, -z+1/2, x' 87 '-x+1/2, z+1/2, y' 88 'x+1/2, -z+1/2, -y' 89 '-y+1/2, -z+1/2, x' 90 'y+1/2, z+1/2, -x' 91 '-x+1/2, -z+1/2, -y' 92 'x+1/2, z+1/2, y' 93 'y+1/2, -z+1/2, -x' 94 '-y+1/2, z+1/2, x' 95 'x+1/2, -z+1/2, y' 96 '-x+1/2, z+1/2, -y' 97 'x+1/2, y, z+1/2' 98 '-x+1/2, -y, -z+1/2' 99 '-y+1/2, x, z+1/2' 100 'y+1/2, -x, -z+1/2' 101 '-x+1/2, -y, z+1/2' 102 'x+1/2, y, -z+1/2' 103 'y+1/2, -x, z+1/2' 104 '-y+1/2, x, -z+1/2' 105 'x+1/2, -y, -z+1/2' 106 '-x+1/2, y, z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 'y+1/2, x, z+1/2' 109 '-x+1/2, y, -z+1/2' 110 'x+1/2, -y, z+1/2' 111 'y+1/2, x, -z+1/2' 112 '-y+1/2, -x, z+1/2' 113 'z+1/2, x, y+1/2' 114 '-z+1/2, -x, -y+1/2' 115 'z+1/2, -y, x+1/2' 116 '-z+1/2, y, -x+1/2' 117 'z+1/2, -x, -y+1/2' 118 '-z+1/2, x, y+1/2' 119 'z+1/2, y, -x+1/2' 120 '-z+1/2, -y, x+1/2' 121 '-z+1/2, x, -y+1/2' 122 'z+1/2, -x, y+1/2' 123 '-z+1/2, -y, -x+1/2' 124 'z+1/2, y, x+1/2' 125 '-z+1/2, -x, y+1/2' 126 'z+1/2, x, -y+1/2' 127 '-z+1/2, y, x+1/2' 128 'z+1/2, -y, -x+1/2' 129 'y+1/2, z, x+1/2' 130 '-y+1/2, -z, -x+1/2' 131 'x+1/2, z, -y+1/2' 132 '-x+1/2, -z, y+1/2' 133 '-y+1/2, z, -x+1/2' 134 'y+1/2, -z, x+1/2' 135 '-x+1/2, z, y+1/2' 136 'x+1/2, -z, -y+1/2' 137 '-y+1/2, -z, x+1/2' 138 'y+1/2, z, -x+1/2' 139 '-x+1/2, -z, -y+1/2' 140 'x+1/2, z, y+1/2' 141 'y+1/2, -z, -x+1/2' 142 '-y+1/2, z, x+1/2' 143 'x+1/2, -z, y+1/2' 144 '-x+1/2, z, -y+1/2' 145 'x, y+1/2, z+1/2' 146 '-x, -y+1/2, -z+1/2' 147 '-y, x+1/2, z+1/2' 148 'y, -x+1/2, -z+1/2' 149 '-x, -y+1/2, z+1/2' 150 'x, y+1/2, -z+1/2' 151 'y, -x+1/2, z+1/2' 152 '-y, x+1/2, -z+1/2' 153 'x, -y+1/2, -z+1/2' 154 '-x, y+1/2, z+1/2' 155 '-y, -x+1/2, -z+1/2' 156 'y, x+1/2, z+1/2' 157 '-x, y+1/2, -z+1/2' 158 'x, -y+1/2, z+1/2' 159 'y, x+1/2, -z+1/2' 160 '-y, -x+1/2, z+1/2' 161 'z, x+1/2, y+1/2' 162 '-z, -x+1/2, -y+1/2' 163 'z, -y+1/2, x+1/2' 164 '-z, y+1/2, -x+1/2' 165 'z, -x+1/2, -y+1/2' 166 '-z, x+1/2, y+1/2' 167 'z, y+1/2, -x+1/2' 168 '-z, -y+1/2, x+1/2' 169 '-z, x+1/2, -y+1/2' 170 'z, -x+1/2, y+1/2' 171 '-z, -y+1/2, -x+1/2' 172 'z, y+1/2, x+1/2' 173 '-z, -x+1/2, y+1/2' 174 'z, x+1/2, -y+1/2' 175 '-z, y+1/2, x+1/2' 176 'z, -y+1/2, -x+1/2' 177 'y, z+1/2, x+1/2' 178 '-y, -z+1/2, -x+1/2' 179 'x, z+1/2, -y+1/2' 180 '-x, -z+1/2, y+1/2' 181 '-y, z+1/2, -x+1/2' 182 'y, -z+1/2, x+1/2' 183 '-x, z+1/2, y+1/2' 184 'x, -z+1/2, -y+1/2' 185 '-y, -z+1/2, x+1/2' 186 'y, z+1/2, -x+1/2' 187 '-x, -z+1/2, -y+1/2' 188 'x, z+1/2, y+1/2' 189 'y, -z+1/2, -x+1/2' 190 '-y, z+1/2, x+1/2' 191 'x, -z+1/2, y+1/2' 192 '-x, z+1/2, -y+1/2' loop_ _atom_site_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 24 0.0 0.0 0.21 1.0 Al Al1 32 0.12 0.12 0.38 1.0 Al Al2 32 0.17 0.17 0.17 1.0 Ir Ir3 24 0.0 0.25 0.25 1.0 Ir Ir4 4 0.0 0.0 0.5 1.0

Fm-3m Ir (1b) [Al][Ir]([Al])([Al])([Al])([Al])[Al].[Al].[Al] Ir (6d) [Al]123[Al]456[Sc]783[Sc]395[Al]5%104[Al]4%111[Sc]1%122[Sc]2%10%11[Al]%10%11%12[Ir]%12654[Al]71%10[Al]83%12[Al]92%11 Sc (6e) [Al]12[Ir]345[Al]6782[Ir]291[Al@]1%10[Al]%11%12%132[Sc]279[Sc]756[Al]5694[Al]3[Ir]346[Sc]679[Sc]7%132[Ir]2%10%12[Al@@]93[Sc]81%115[Al]46729 Al (8f) [Al]12[Ir]3456[Al]7891[Sc]1%105[Sc]5%114[Al]4%1223[Al]2367[Ir]6791[Al]8[Al]1837[Al]4[Ir]5%1221[Sc]%10%1168 Al (8f) [Al]12[Ir]3456[Sc]782[Ir]29%101[Al]1%11%126[Al@]63[Sc]3%135[Al@@]47[Ir@@]4%12[Al@]89[Sc]57%10[Al@]21[Ir]%11635[Al@]%1347

Al16Ir7Sc6

Tm Tm Al Al Al Al Al Al C C C C C C 3.41 3.41 17.21 90 90 120

3.4 3.4 17.2 90 90 119 Tm 0.00 0.00 0.00 Tm 0.00 0.00 0.50 Al 0.33 0.67 0.13 Al 0.67 0.33 0.25 Al 0.33 0.67 0.37 Al 0.67 0.33 0.63 Al 0.33 0.67 0.75 Al 0.67 0.33 0.87 C 0.67 0.33 0.09 C 0.33 0.67 0.25 C 0.67 0.33 0.41 C 0.33 0.67 0.59 C 0.67 0.33 0.75 C 0.33 0.67 0.91

mb-mp-gap-106018

Tm Tm 1 8.6 Al 1 3.0 2 41 Al 3 2.8 1 108 2 40 Al 4 2.8 2 37 3 44 Al 2 3.0 5 111 4 103 Al 6 2.8 2 108 5 103 Al 7 2.8 6 91 2 143 C 3 2.1 1 56 4 41 C 4 2.0 3 46 5 0 C 5 2.1 2 56 4 -41 C 6 2.1 2 56 7 -41 C 7 2.0 8 46 6 0 C 8 2.1 7 66 13 180

Tm Tm Al Al Al Al Al Al C C C C C C

data_Tm(AlC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41 _cell_length_b 3.41 _cell_length_c 17.21 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(AlC)3 _chemical_formula_sum 'Tm2 Al6 C6' _cell_volume 173.76 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.0 0.0 0.0 1.0 Tm Tm1 1 0.0 0.0 0.5 1.0 Al Al2 1 0.33 0.67 0.13 1.0 Al Al3 1 0.67 0.33 0.25 1.0 Al Al4 1 0.33 0.67 0.37 1.0 Al Al5 1 0.67 0.33 0.63 1.0 Al Al6 1 0.33 0.67 0.75 1.0 Al Al7 1 0.67 0.33 0.87 1.0 C C8 1 0.67 0.33 0.09 1.0 C C9 1 0.33 0.67 0.25 1.0 C C10 1 0.67 0.33 0.41 1.0 C C11 1 0.33 0.67 0.59 1.0 C C12 1 0.67 0.33 0.75 1.0 C C13 1 0.33 0.67 0.91 1.0

Tm Tm Al Al Al Al Al Al C C C C C C 0 13 - - - 0 13 o o - 0 13 o - - 0 2 - - o 0 2 o o o 0 2 o - o 0 7 - o - 0 7 - - - 0 7 o o - 0 8 - o o 0 8 - - o 0 8 o o o 1 4 - - o 1 4 o o o 1 4 o - o 1 11 - - o 1 11 o o o 1 11 o - o 1 10 - o o 1 10 - - o 1 10 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 8 - o o 2 8 o + o 2 8 o o o 2 9 o o o 3 9 o o o 3 9 o - o 3 9 + o o 4 10 - o o 4 10 o + o 4 10 o o o 4 9 o o o 5 11 o o o 5 11 o - o 5 11 + o o 5 12 o o o 6 12 - o o 6 12 o + o 6 12 o o o 7 13 o o o 7 13 o - o 7 13 + o o 7 12 o o o

data_Tm(AlC)3 _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 3.41 _cell_length_b 3.41 _cell_length_c 17.21 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Tm(AlC)3 _chemical_formula_sum 'Tm2 Al6 C6' _cell_volume 173.76 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 2 0.0 0.0 0.0 1.0 Al Al1 4 0.33 0.67 0.13 1.0 Al Al2 2 0.33 0.67 0.75 1.0 C C3 4 0.33 0.67 0.59 1.0 C C4 2 0.33 0.67 0.25 1.0

P6_3/mmc Tm (2a) [C][Tm]([C])([C])([C])([C])[C] C (2c) [Al]C12[Al][Al]([Al]1)[Al]2 Al (2d) [C][Al]([C])[C].[C].[C] Al (4f) [C][Al]([C])([C])[C] C (4f) [Tm][C@]12[Al]3[Al]4[Al]1[Tm]1[Al@]24[Tm]31

C6Al6Tm2

Sm Sm Cd Cd Cd Cd Cd Cd 6.76 6.76 5.03 90 90 120

6.8 6.8 5.0 90 90 119 Sm 0.33 0.67 0.75 Sm 0.67 0.33 0.25 Cd 0.16 0.32 0.25 Cd 0.68 0.84 0.25 Cd 0.16 0.84 0.25 Cd 0.84 0.68 0.75 Cd 0.32 0.16 0.75 Cd 0.84 0.16 0.75

mb-mp-gap-106023

Sm Sm 1 4.6 Cd 1 3.2 2 47 Cd 1 3.2 2 47 3 -96 Cd 1 3.2 4 66 3 -73 Cd 4 3.1 2 59 1 60 Cd 3 3.1 2 59 1 -60 Cd 2 3.2 7 66 6 73

Sm Sm Cd Cd Cd Cd Cd Cd

data_SmCd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76 _cell_length_b 6.76 _cell_length_c 5.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCd3 _chemical_formula_sum 'Sm2 Cd6' _cell_volume 199.15 _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 1 0.33 0.67 0.75 1.0 Sm Sm1 1 0.67 0.33 0.25 1.0 Cd Cd2 1 0.16 0.32 0.25 1.0 Cd Cd3 1 0.68 0.84 0.25 1.0 Cd Cd4 1 0.16 0.84 0.25 1.0 Cd Cd5 1 0.84 0.68 0.75 1.0 Cd Cd6 1 0.32 0.16 0.75 1.0 Cd Cd7 1 0.84 0.16 0.75 1.0

Sm Sm Cd Cd Cd Cd Cd Cd 0 7 - o o 0 7 o + o 0 4 o o o 0 4 o o + 0 6 o + o 0 6 o o o 0 5 - o o 0 5 o o o 0 2 o o o 0 2 o o + 0 3 o o o 0 3 o o + 1 6 o o - 1 6 o o o 1 2 o o o 1 2 + o o 1 4 o - o 1 4 + o o 1 5 o o - 1 5 o o o 1 3 o o o 1 3 o - o 1 7 o o - 1 7 o o o 2 7 - o - 2 7 - o o 2 3 - - o 2 3 o o o 2 4 o o o 2 4 o - o 2 6 o o - 2 6 o o o 3 4 o o o 3 4 + o o 3 5 o o - 3 5 o o o 3 7 o + - 3 7 o + o 4 5 - o - 4 5 - o o 4 6 o + - 4 6 o + o 5 6 o o o 5 6 + + o 5 7 o + o 5 7 o o o 6 7 - o o 6 7 o o o

data_SmCd3 _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 6.76 _cell_length_b 6.76 _cell_length_c 5.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural SmCd3 _chemical_formula_sum 'Sm2 Cd6' _cell_volume 199.15 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_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 0.33 0.67 0.75 1.0 Cd Cd1 6 0.16 0.32 0.25 1.0

P6_3/mmc Sm (2d) [Cd]12[Cd]3[Cd]1[Sm]14([Cd]23)([Cd]2[Cd]3[Cd]1[Cd]23)[Cd]1[Cd]2[Cd]4[Cd]12 Cd (6h) [Cd]12[Sm]345[Cd]6[Sm]781[Cd]19%105[Cd]5%113[Sm@@]32[Cd]28%10[Cd]879[Sm@@]76[Cd]415[Cd@]87[Cd@]%1132

Cd6Sm2

Y Y Y Y Y Y Y Y Au Au Au Au 7.18 4.98 9.0 90 90 90

7.2 5.0 9.0 90 89 89 Y 0.15 0.25 0.08 Y 0.48 0.75 0.18 Y 0.98 0.75 0.32 Y 0.65 0.25 0.42 Y 0.35 0.75 0.58 Y 0.02 0.25 0.68 Y 0.52 0.25 0.82 Y 0.85 0.75 0.92 Au 0.74 0.25 0.10 Au 0.24 0.25 0.40 Au 0.76 0.75 0.60 Au 0.26 0.75 0.90

mb-mp-gap-106025

Y Y 1 3.6 Y 2 3.8 1 136 Y 2 3.5 3 58 1 33 Y 4 3.6 2 64 3 104 Y 5 3.6 4 91 1 69 Y 5 3.5 4 64 6 62 Y 7 3.6 5 83 4 98 Au 4 3.0 2 58 3 -77 Au 4 2.9 1 37 6 0 Au 5 2.9 8 37 3 0 Au 5 3.0 7 58 6 77

Y Y Y Y Y Y Y Y Au Au Au Au

data_Y2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18 _cell_length_b 4.98 _cell_length_c 9.0 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Au _chemical_formula_sum 'Y8 Au4' _cell_volume 322.07 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.15 0.25 0.08 1.0 Y Y1 1 0.48 0.75 0.18 1.0 Y Y2 1 0.98 0.75 0.32 1.0 Y Y3 1 0.65 0.25 0.42 1.0 Y Y4 1 0.35 0.75 0.58 1.0 Y Y5 1 0.02 0.25 0.68 1.0 Y Y6 1 0.52 0.25 0.82 1.0 Y Y7 1 0.85 0.75 0.92 1.0 Au Au8 1 0.74 0.25 0.1 1.0 Au Au9 1 0.24 0.25 0.4 1.0 Au Au10 1 0.76 0.75 0.6 1.0 Au Au11 1 0.26 0.75 0.9 1.0

Y Y Y Y Y Y Y Y Au Au Au Au 0 7 - - - 0 7 - o - 0 2 - - o 0 2 - o o 0 5 o o - 0 8 - o o 0 11 o - - 0 11 o o - 0 9 o o o 0 1 o - o 0 1 o o o 0 6 o o - 1 11 o o - 1 9 o o o 1 9 o + o 1 2 - o o 1 2 o o o 1 4 o o o 1 8 o o o 1 8 o + o 1 3 o o o 1 3 o + o 1 7 o o - 2 8 o o o 2 8 o + o 2 3 o o o 2 3 o + o 2 7 o o - 2 10 o o o 2 9 + o o 2 9 + + o 2 4 + o o 3 9 o o o 3 4 o - o 3 4 o o o 3 6 o o o 3 5 + o o 3 10 o - o 3 10 o o o 3 8 o o o 4 9 o o o 4 9 o + o 4 11 o o o 4 5 o o o 4 5 o + o 4 10 o o o 4 6 o o o 4 6 o + o 5 10 - - o 5 10 - o o 5 7 - - o 5 7 - o o 5 6 - o o 5 6 o o o 5 9 o o o 5 11 o - o 5 11 o o o 6 11 o - o 6 11 o o o 6 10 o - o 6 10 o o o 6 7 o - o 6 7 o o o 6 8 o o + 7 10 o o o 7 8 o o + 7 8 o + + 7 11 + o o

data_Y2Au _symmetry_space_group_name_H-M Pnma _cell_length_a 7.18 _cell_length_b 4.98 _cell_length_c 9.0 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Y2Au _chemical_formula_sum 'Y8 Au4' _cell_volume 322.07 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 4 0.02 0.25 0.18 1.0 Y Y1 4 0.15 0.25 0.58 1.0 Au Au2 4 0.24 0.25 0.9 1.0

Pnma Au (4c) [Y@@]123[Y]456[Y]781[Y]193[Au]3%1068[Y]624[Y@@]21[Y]1%106[Y]573[Y@]921 Y (4c) [Y]1234[Y@@]56[Au]783[Y]39%104[Au]4%112[Y@]21[Au]1%125[Y]5%136[Y]79%11%12[Au]6%13([Y@@]21[Y@]346)[Y@@]8%105 Y (4c) [Y]12[Au]3[Y]4[Y]562[Au@@]21[Y]178[Y]9%10%113[Y@]3%12[Au@]%139[Y]9%11([Y]521[Au@]469)[Y]8%12%13[Au@@]7%103

Au4Y8

Sm Sm Sm Sm Sm Sm Hg Hg 7.04 7.04 5.5 90 90 120

7.0 7.0 5.5 90 90 120 Sm 0.17 0.35 0.25 Sm 0.65 0.83 0.25 Sm 0.17 0.83 0.25 Sm 0.83 0.65 0.75 Sm 0.35 0.17 0.75 Sm 0.83 0.17 0.75 Hg 0.33 0.67 0.75 Hg 0.67 0.33 0.25

mb-mp-gap-106035

Sm Sm 1 3.4 Sm 1 3.4 2 60 Sm 2 3.5 1 90 3 128 Sm 4 3.4 1 46 2 -180 Sm 5 3.4 4 60 2 128 Hg 1 3.4 3 60 2 71 Hg 6 3.4 5 60 4 -71

Sm Sm Sm Sm Sm Sm Hg Hg

data_Sm3Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04 _cell_length_b 7.04 _cell_length_c 5.5 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Hg _chemical_formula_sum 'Sm6 Hg2' _cell_volume 236.0 _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 1 0.17 0.35 0.25 1.0 Sm Sm1 1 0.65 0.83 0.25 1.0 Sm Sm2 1 0.17 0.83 0.25 1.0 Sm Sm3 1 0.83 0.65 0.75 1.0 Sm Sm4 1 0.35 0.17 0.75 1.0 Sm Sm5 1 0.83 0.17 0.75 1.0 Hg Hg6 1 0.33 0.67 0.75 1.0 Hg Hg7 1 0.67 0.33 0.25 1.0

Sm Sm Sm Sm Sm Sm Hg Hg 0 7 - o o 0 7 o o o 0 5 - o - 0 5 - o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 7 o + o 1 7 o o o 1 5 o + - 1 5 o + o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 7 - o o 2 7 o + o 2 3 - o - 2 3 - o o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 3 7 o o o 3 7 o o + 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o +

data_Sm3Hg _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 7.04 _cell_length_b 7.04 _cell_length_c 5.5 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Sm3Hg _chemical_formula_sum 'Sm6 Hg2' _cell_volume 236.0 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_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 6 0.17 0.35 0.25 1.0 Hg Hg1 2 0.33 0.67 0.75 1.0

P6_3/mmc Hg (2d) [Sm]1234[Sm]567[Sm]891[Hg]1%1045[Sm]45%11[Sm@@]%122[Sm@@]34[Sm@]27[Sm@]36[Sm@]48[Sm@]9%12[Sm]154[Sm]%10%1123 Sm (6h) [Sm]12345[Sm]678[Sm]9%101[Hg]146[Sm]462[Sm]231[Hg]154[Sm@]34[Sm@@]9([Sm@]57[Hg@]82[Sm@]145)[Hg@@]%1063

Hg2Sm6

Sm Sm Ni Ni Ge Ge Ge Ge 4.23 4.18 8.62 75 90 90

4.2 4.2 8.6 75 90 90 Sm 0.25 0.89 0.22 Sm 0.75 0.11 0.78 Ni 0.75 0.32 0.36 Ni 0.25 0.68 0.64 Ge 0.75 0.46 0.08 Ge 0.25 0.25 0.50 Ge 0.75 0.75 0.50 Ge 0.25 0.54 0.92

mb-mp-gap-106037

Sm Sm 1 5.6 Ni 1 3.2 2 36 Ni 2 3.2 1 36 3 180 Ge 3 2.3 1 68 4 -180 Ge 4 2.4 3 38 1 89 Ge 3 2.4 4 38 6 -180 Ge 4 2.3 2 68 7 -138

Sm Sm Ni Ni Ge Ge Ge Ge

data_SmNiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23 _cell_length_b 4.18 _cell_length_c 8.62 _cell_angle_alpha 75.96 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmNiGe2 _chemical_formula_sum 'Sm2 Ni2 Ge4' _cell_volume 147.88 _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 1 0.25 0.89 0.22 1.0 Sm Sm1 1 0.75 0.11 0.78 1.0 Ni Ni2 1 0.75 0.32 0.36 1.0 Ni Ni3 1 0.25 0.68 0.64 1.0 Ge Ge4 1 0.75 0.46 0.08 1.0 Ge Ge5 1 0.25 0.25 0.5 1.0 Ge Ge6 1 0.75 0.75 0.5 1.0 Ge Ge7 1 0.25 0.54 0.92 1.0

Sm Sm Ni Ni Ge Ge Ge Ge 0 4 - o o 0 4 - + o 0 4 o o o 0 4 o + o 0 6 - o o 0 6 o o o 0 2 - o o 0 2 - + o 0 2 o o o 0 2 o + o 0 7 o o - 0 7 o + - 0 5 o o o 0 5 o + o 0 3 o o o 1 3 o - o 1 3 o o o 1 3 + - o 1 3 + o o 1 7 o - o 1 7 o o o 1 7 + - o 1 7 + o o 1 5 o o o 1 5 + o o 1 6 o - o 1 6 o o o 1 4 o - + 1 4 o o + 1 2 o o o 2 5 o o o 2 5 + o o 2 6 o - o 2 6 o o o 2 4 o o o 3 6 - o o 3 6 o o o 3 5 o o o 3 5 o + o 3 7 o o o 4 7 o o - 4 7 + o -

data_SmNiGe2 _symmetry_space_group_name_H-M Cmcm _cell_length_a 4.18 _cell_length_b 16.72 _cell_length_c 4.23 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 63 _chemical_formula_structural SmNiGe2 _chemical_formula_sum 'Sm4 Ni4 Ge8' _cell_volume 295.76 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z+1/2' 4 'x, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z+1/2' 8 'x, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x+1/2, -y+1/2, z+1/2' 12 'x+1/2, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x+1/2, y+1/2, -z+1/2' 16 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 4 0.0 0.11 0.75 1.0 Ni Ni1 4 0.0 0.32 0.75 1.0 Ge Ge2 4 0.0 0.25 0.25 1.0 Ge Ge3 4 0.0 0.46 0.75 1.0

Cmcm Ge (2c) [Ge@@]123[Ni@@]45[Sm@]67[Ni@]82[Sm@]25[Ni@]51[Sm@@]42[Ni@]36[Sm@]785 Sm (2c) [Ge]1[Ni]2[Ge]3[Ge][Ge]4[Sm]5673[Ge]2[Ni]4[Ge][Ni]2[Ge]6[Ni]1[Ge]5[Ge][Ge]72 Ni (2c) [Ge][Ni]([Ge])([Ge])([Ge])[Ge] Ge (2c) [Sm][Ge@]12[Ge]3[Sm@]45[Ge@@]62[Sm]234[Sm]3[Ni@]41[Sm@@]23[Sm@]564

Ge4Ni2Sm2

Zn Zn C C O O O O O O 5.77 5.77 5.77 48 48 48

5.8 5.8 5.8 48 48 48 Zn 0.50 0.50 0.50 Zn 0.00 0.00 0.00 C 0.75 0.75 0.75 C 0.25 0.25 0.25 O 0.75 0.48 0.02 O 0.02 0.75 0.48 O 0.52 0.98 0.25 O 0.25 0.52 0.98 O 0.98 0.25 0.52 O 0.48 0.02 0.75

mb-mp-gap-106041

Zn Zn 1 7.6 C 1 3.8 2 180 C 1 3.8 2 0 3 0 O 1 2.1 4 54 3 -81 O 1 2.1 5 88 4 -44 O 1 2.1 5 92 6 -91 O 1 2.1 7 88 3 44 O 1 2.1 8 88 7 89 O 1 2.1 6 88 5 -89

Zn Zn C C O O O O O O

data_ZnCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77 _cell_length_b 5.77 _cell_length_c 5.77 _cell_angle_alpha 48.31 _cell_angle_beta 48.31 _cell_angle_gamma 48.31 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCO3 _chemical_formula_sum 'Zn2 C2 O6' _cell_volume 98.14 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn8 1 0.5 0.5 0.5 1.0 Zn Zn9 1 0.0 0.0 0.0 1.0 C C0 1 0.75 0.75 0.75 1.0 C C1 1 0.25 0.25 0.25 1.0 O O2 1 0.75 0.48 0.02 1.0 O O3 1 0.02 0.75 0.48 1.0 O O4 1 0.52 0.98 0.25 1.0 O O5 1 0.25 0.52 0.98 1.0 O O6 1 0.98 0.25 0.52 1.0 O O7 1 0.48 0.02 0.75 1.0

Zn Zn C C O O O O O O 0 9 o o o 0 5 o o o 0 7 o o o 0 4 o o o 0 8 o o o 0 6 o o o 1 6 - - o 1 5 o - o 1 4 - o o 1 7 o - - 1 8 - o - 1 9 o o - 2 4 o o + 2 9 o + o 2 5 + o o 3 8 - o o 3 6 o - o 3 7 o o -

data_ZnCO3 _symmetry_space_group_name_H-M R-3c _cell_length_a 4.72 _cell_length_b 4.72 _cell_length_c 15.25 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 167 _chemical_formula_structural ZnCO3 _chemical_formula_sum 'Zn6 C6 O18' _cell_volume 294.42 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z+1/2' 8 '-y, -x, z+1/2' 9 'x-y, -y, -z+1/2' 10 '-x+y, y, z+1/2' 11 '-x, -x+y, -z+1/2' 12 'x, x-y, z+1/2' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+5/6' 20 '-y+2/3, -x+1/3, z+5/6' 21 'x-y+2/3, -y+1/3, -z+5/6' 22 '-x+y+2/3, y+1/3, z+5/6' 23 '-x+2/3, -x+y+1/3, -z+5/6' 24 'x+2/3, x-y+1/3, z+5/6' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+1/6' 32 '-y+1/3, -x+2/3, z+1/6' 33 'x-y+1/3, -y+2/3, -z+1/6' 34 '-x+y+1/3, y+2/3, z+1/6' 35 '-x+1/3, -x+y+2/3, -z+1/6' 36 'x+1/3, x-y+2/3, z+1/6' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 6 0.0 -0.0 0.0 1.0 C C1 6 0.0 0.0 0.25 1.0 O O2 18 0.0 0.27 0.75 1.0

R-3c C (2a) [O]C(=O)[O] Zn (2b) [O][Zn]([O])([O])([O])([O])[O] O (6e) [C]=O

C2O6Zn2

Sm Sm Sm In In In Pd Pd Pd 7.85 7.85 3.88 90 90 120

7.9 7.9 3.9 90 90 120 Sm 0.59 0.00 0.50 Sm 1.00 0.59 0.50 Sm 0.41 0.41 0.50 In 0.26 0.00 0.00 In 1.00 0.26 0.00 In 0.74 0.74 0.00 Pd 0.00 0.00 0.50 Pd 0.33 0.67 0.00 Pd 0.67 0.33 0.00

mb-mp-gap-106048

Sm Sm 1 4.1 Sm 2 4.1 1 60 In 1 3.3 3 54 2 -132 In 2 3.3 1 54 4 -95 In 3 3.3 2 54 4 -97 Pd 4 2.8 3 61 1 110 Pd 6 3.0 3 59 7 63 Pd 5 3.0 4 30 6 0

Sm Sm Sm In In In Pd Pd Pd

data_SmInPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85 _cell_length_b 7.85 _cell_length_c 3.88 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmInPd _chemical_formula_sum 'Sm3 In3 Pd3' _cell_volume 206.96 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.59 0.0 0.5 1.0 Sm Sm1 1 1.0 0.59 0.5 1.0 Sm Sm2 1 0.41 0.41 0.5 1.0 In In3 1 0.26 0.0 0.0 1.0 In In4 1 1.0 0.26 0.0 1.0 In In5 1 0.74 0.74 0.0 1.0 Pd Pd6 1 0.0 0.0 0.5 1.0 Pd Pd7 1 0.33 0.67 0.0 1.0 Pd Pd8 1 0.67 0.33 0.0 1.0

Sm Sm Sm In In In Pd Pd Pd 0 7 o - o 0 7 o - + 0 3 o o o 0 3 o o + 0 8 o o o 0 8 o o + 0 5 o - o 0 5 o - + 0 4 o o o 0 4 o o + 0 6 + o o 1 8 o o o 1 8 o o + 1 5 o o o 1 5 o o + 1 6 + + o 1 4 o o o 1 4 o o + 1 3 + + o 1 3 + + + 1 7 + o o 1 7 + o + 2 4 - o o 2 4 - o + 2 6 o o o 2 7 o o o 2 7 o o + 2 3 o o o 2 3 o o + 2 8 o o o 2 8 o o + 2 5 o o o 2 5 o o + 3 5 - - o 3 6 o o - 3 6 o o o 3 4 - o o 3 7 o - o 3 8 o o o 4 8 o o o 4 6 + o - 4 6 + o o 4 5 o - o 4 7 + o o 5 7 o o o 5 8 o o o 5 6 + + - 5 6 + + o

data_SmInPd _symmetry_space_group_name_H-M P-62m _cell_length_a 7.85 _cell_length_b 7.85 _cell_length_c 3.88 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 189 _chemical_formula_structural SmInPd _chemical_formula_sum 'Sm3 In3 Pd3' _cell_volume 206.96 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 'y, x, z' 8 '-x, -x+y, -z' 9 'x-y, -y, z' 10 'y, x, -z' 11 '-x, -x+y, z' 12 'x-y, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 3 0.0 0.59 0.5 1.0 In In1 3 0.0 0.26 0.0 1.0 Pd Pd2 2 0.33 0.67 0.0 1.0 Pd Pd3 1 0.0 0.0 0.5 1.0

P-62m Pd (1b) [In]12[Sm]34[In]5[Sm]61[In]1[Pd]7825[In]3[Sm]1([In]47)[In]68 Pd (2c) [In]12[Sm@@]34[Sm@@]51[Sm]167[Pd]89%102[Sm]24([Sm@]31[In]7%10)[Sm]568[In]92 In (3f) [In]12[Pd]3[Sm@]45[Pd]672[Sm@@]24[Pd]1[Sm@]14[Sm@]83[Sm]357[Sm]621[Pd@]483 Sm (3g) [In]1[Pd]2[In][Pd]345[Sm]672([Pd]1[In]3)[Pd]([In]7[Pd]6[In]4)[In]5

In3Pd3Sm3

Np Np Np Np Np Np Np Np Np Np Np Np S S S S S S S S S S S S S S S S S S S S 11.5 7.92 7.31 89 90 89

11.5 7.9 7.3 89 90 89 Np 0.18 0.00 0.52 Np 0.32 1.00 0.02 Np 0.68 0.50 0.98 Np 0.82 0.50 0.48 Np 0.82 1.00 0.48 Np 0.68 0.00 0.98 Np 0.32 0.50 0.02 Np 0.18 0.50 0.52 Np 0.01 0.25 0.08 Np 0.49 0.75 0.58 Np 0.51 0.25 0.42 Np 0.99 0.75 0.92 S 0.19 0.25 0.83 S 0.31 0.75 0.33 S 0.69 0.25 0.67 S 0.81 0.75 0.17 S 1.00 0.25 0.46 S 0.50 0.75 0.96 S 0.50 0.25 0.04 S 0.00 0.75 0.54 S 0.10 0.55 0.17 S 0.40 0.45 0.67 S 0.60 0.95 0.33 S 0.90 0.05 0.83 S 0.90 0.45 0.83 S 0.60 0.55 0.33 S 0.40 0.05 0.67 S 0.10 0.95 0.17 S 0.28 0.25 0.30 S 0.22 0.75 0.80 S 0.78 0.25 0.20 S 0.72 0.75 0.70

mb-mp-gap-106052

Np Np 1 8.8 Np 1 7.7 2 66 Np 3 4.0 2 58 1 102 Np 4 3.9 3 91 2 59 Np 3 3.9 4 91 1 59 Np 2 3.9 1 27 4 80 Np 1 3.9 7 45 2 0 Np 7 4.1 1 49 8 -92 Np 8 4.1 3 37 4 -53 Np 10 4.1 4 58 7 45 Np 3 4.1 5 49 4 93 S 8 3.0 1 49 11 -97 S 10 2.7 8 44 7 44 S 11 2.8 4 44 6 2 S 4 3.0 5 49 10 97 S 4 2.9 15 85 16 -131 S 10 2.8 3 44 15 155 S 11 2.8 7 44 14 -155 S 8 2.9 14 84 13 130 S 9 2.7 8 39 7 -54 S 10 2.6 11 40 8 47 S 10 2.7 5 39 16 -66 S 6 2.8 15 66 17 5 S 12 2.6 4 39 3 54 S 11 2.6 10 40 4 -47 S 11 2.7 1 39 13 66 S 2 2.8 14 66 21 49 S 11 2.8 1 39 8 -52 S 8 2.9 20 66 22 12 S 4 2.9 17 67 26 -13 S 10 2.8 5 39 4 52

Np Np Np Np Np Np Np Np Np Np Np Np S S S S S S S S S S S S S S S S S S S S

data_Np3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.5 _cell_length_b 7.92 _cell_length_c 7.31 _cell_angle_alpha 89.96 _cell_angle_beta 90.02 _cell_angle_gamma 89.99 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np3S5 _chemical_formula_sum 'Np12 S20' _cell_volume 665.8 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.18 0.0 0.52 1.0 Np Np1 1 0.32 1.0 0.02 1.0 Np Np2 1 0.68 0.5 0.98 1.0 Np Np3 1 0.82 0.5 0.48 1.0 Np Np4 1 0.82 1.0 0.48 1.0 Np Np5 1 0.68 0.0 0.98 1.0 Np Np6 1 0.32 0.5 0.02 1.0 Np Np7 1 0.18 0.5 0.52 1.0 Np Np8 1 0.01 0.25 0.08 1.0 Np Np9 1 0.49 0.75 0.58 1.0 Np Np10 1 0.51 0.25 0.42 1.0 Np Np11 1 0.99 0.75 0.92 1.0 S S12 1 0.19 0.25 0.83 1.0 S S13 1 0.31 0.75 0.33 1.0 S S14 1 0.69 0.25 0.67 1.0 S S15 1 0.81 0.75 0.17 1.0 S S16 1 1.0 0.25 0.46 1.0 S S17 1 0.5 0.75 0.96 1.0 S S18 1 0.5 0.25 0.04 1.0 S S19 1 0.0 0.75 0.54 1.0 S S20 1 0.1 0.55 0.17 1.0 S S21 1 0.4 0.45 0.67 1.0 S S22 1 0.6 0.95 0.33 1.0 S S23 1 0.9 0.05 0.83 1.0 S S24 1 0.9 0.45 0.83 1.0 S S25 1 0.6 0.55 0.33 1.0 S S26 1 0.4 0.05 0.67 1.0 S S27 1 0.1 0.95 0.17 1.0 S S28 1 0.28 0.25 0.3 1.0 S S29 1 0.22 0.75 0.8 1.0 S S30 1 0.78 0.25 0.2 1.0 S S31 1 0.72 0.75 0.7 1.0

Np Np Np Np Np Np Np Np Np Np Np Np S S S S S S S S S S S S S S S S S S S S 0 27 o - o 0 19 o - o 0 16 - o o 0 13 o - o 0 29 o - o 0 28 o o o 0 26 o o o 0 12 o o o 1 29 o o - 1 27 o o o 1 13 o o o 1 12 o + - 1 28 o + o 1 17 o o - 1 26 o + - 1 18 o + o 2 18 o o + 2 17 o o o 2 25 o o + 2 24 o o o 2 14 o o o 2 30 o o + 2 31 o o o 2 15 o o + 3 30 o o o 3 14 o o o 3 25 o o o 3 15 o o o 3 31 o o o 3 16 o o o 3 24 o o o 3 19 + o o 4 22 o o o 4 15 o o o 4 31 o o o 4 30 o + o 4 14 o + o 4 19 + o o 4 16 o + o 4 23 o + o 5 17 o - o 5 22 o - + 5 18 o o + 5 31 o - o 5 15 o - + 5 23 o o o 5 14 o o o 5 30 o o + 6 12 o o - 6 28 o o o 6 29 o o - 6 20 o o o 6 13 o o o 6 21 o o - 6 18 o o o 6 17 o o - 7 16 - o o 7 20 o o o 7 19 o o o 7 28 o o o 7 21 o o o 7 12 o o o 7 13 o o o 7 29 o o o 8 23 - o - 8 16 - o o 8 24 - o - 8 30 - o o 8 27 o - o 8 12 o o - 8 20 o o o 9 13 o o o 9 21 o o o 9 26 o + o 9 25 o o o 9 31 o o o 9 17 o o o 9 22 o o o 10 26 o o o 10 28 o o o 10 18 o o o 10 21 o o o 10 22 o - o 10 25 o o o 10 14 o o o 11 24 o o o 11 23 o + o 11 15 o o + 11 29 + o o 11 20 + o + 11 19 + o o 11 27 + o + 12 16 - o o 12 26 o o o 12 21 o o o 13 20 o o o 13 27 o o o 13 17 o o - 14 18 o o + 14 23 o o o 14 24 o o o 15 25 o o o 15 22 o o o 15 19 + o o 16 23 o o o 16 30 o o o 16 24 o o o 16 27 + - o 16 28 + o o 16 20 + o o 17 21 o o o 17 26 o + o 17 29 o o o 17 25 o o + 17 31 o o o 17 22 o o + 18 26 o o - 18 28 o o o 18 21 o o - 18 30 o o o 18 22 o - o 18 25 o o o 19 31 - o o 19 24 - o o 19 23 - + o 19 20 o o o 19 29 o o o 19 27 o o o 20 28 o o o 20 27 o o o 20 29 o o - 21 26 o o o 21 29 o o o 21 25 o o o 21 28 o o o 22 25 o o o 22 30 o + o 22 26 o + o 22 31 o o o 23 31 o - o 23 24 o o o 23 30 o o + 24 31 o o o 24 30 o o + 25 30 o o o 25 31 o o o 26 29 o - o 26 28 o o o 27 28 o + o 27 29 o o -

data_Np3S5 _symmetry_space_group_name_H-M Pnma _cell_length_a 11.5 _cell_length_b 7.92 _cell_length_c 7.31 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Np3S5 _chemical_formula_sum 'Np12 S20' _cell_volume 665.8 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 8 0.18 0.0 0.48 1.0 Np Np1 4 0.01 0.25 0.92 1.0 S S2 8 0.1 0.55 0.83 1.0 S S3 4 0.0 0.75 0.46 1.0 S S4 4 0.19 0.25 0.17 1.0 S S5 4 0.22 0.75 0.2 1.0

Pm S (1a) S1[Np]234[S@@]5[Np]6[S@]2[Np]273[S]384[Np@@]1(S2)[S@@]1[Np@]53[Np@]81[S@]67 S (1a) S1[Np]234[S@@]5[Np]6[S@]2[Np]273[S]384[Np@@]1(S2)[S@@]1[Np@]53[Np@]81[S@]67 S (1a) [Np][S]123[Np]S[Np@@]43[Np@@]2(S[Np]1)S4 S (1a) [Np][S]123[Np]S[Np@@]43[Np@@]2(S[Np]1)S4 S (1a) [S][Np@]12[S@@]3[Np@]1([S]142[Np@@]23S[Np]354[Np]1(S2)(S3)S5)[S] S (1a) [S][Np@]12[S@@]3[Np@]1([S]142[Np@@]23S[Np]354[Np]1(S2)(S3)S5)[S] Np (1a) [S][Np]([S])([S])([S])([S])[S].[S] Np (1a) [S][Np]([S])([S])([S])([S])[S].[S] S (1b) S1[Np]234[S@@]5[Np]6[S@]2[Np]273[S]384[Np@@]1(S2)[S@]([Np]53)[Np]8[S@]67 S (1b) S1[Np]2[Np]3[S]452[Np@@]21[S@]([Np@@]42S3)[Np]5 S (1b) [Np][S]123[Np]4[Np]1S[Np@]12[Np@]3(S4)S1 S (1b) [Np][S]123[Np]4[Np]1S[Np@]12[Np@]3(S4)S1 S (1b) [S][Np@]12[S@@]3[Np@]1([S]142[Np@@]23S[Np@@]34[Np@@]1(S2)S3)[S] S (1b) [S][Np@]12[S@@]3[Np@]1([S]142[Np@@]23S[Np@@]34[Np@@]1(S2)S3)[S] Np (1b) [S][Np]([S])([S])([S])([S])[S].[S] Np (1b) [S][Np]([S])([S])([S])([S])[S].[S] Np (2c) [S][Np]([S])([S])([S])([S])[S].[S].[S] Np (2c) [S][Np]([S])([S])([S])([S])[S].[S].[S] Np (2c) [S][Np]([S])([S])([S])([S])[S].[S].[S] Np (2c) [S][Np]([S])([S])([S])([S])[S].[S].[S] S (2c) [S][Np]12([S])S[Np]3[S@]42[Np@@]2(S1)S[Np]4(S3)(S2)[S] S (2c) [S][Np][S@@]12[Np]S[Np]32(S[Np]1S3)[S] S (2c) [S][Np][S@@]12[Np]S[Np]32(S[Np]1S3)[S] S (2c) [S][Np][S@@]12[Np]S[Np]32(S[Np]1S3)[S]

Np12S20

Ho Ho Ga Ga Ga Ga Pd Pd 5.53 5.53 6.6 90 90 47

5.5 5.5 6.6 90 90 47 Ho 0.41 0.41 0.25 Ho 0.59 0.59 0.75 Ga 0.13 0.13 0.05 Ga 0.87 0.87 0.55 Ga 0.87 0.87 0.95 Ga 0.13 0.13 0.45 Pd 0.70 0.70 0.25 Pd 0.30 0.30 0.75

mb-mp-gap-106054

Ho Ho 1 3.8 Ga 1 3.2 2 143 Ga 2 3.2 1 94 3 180 Ga 4 2.6 2 66 1 -180 Ga 3 2.6 1 66 2 0 Pd 4 2.7 1 26 2 -180 Pd 6 2.7 2 26 1 180

Ho Ho Ga Ga Ga Ga Pd Pd

data_HoGa2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53 _cell_length_b 5.53 _cell_length_c 6.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 47.17 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoGa2Pd _chemical_formula_sum 'Ho2 Ga4 Pd2' _cell_volume 148.35 _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 1 0.41 0.41 0.25 1.0 Ho Ho1 1 0.59 0.59 0.75 1.0 Ga Ga2 1 0.13 0.13 0.05 1.0 Ga Ga3 1 0.87 0.87 0.55 1.0 Ga Ga4 1 0.87 0.87 0.95 1.0 Ga Ga5 1 0.13 0.13 0.45 1.0 Pd Pd6 1 0.7 0.7 0.25 1.0 Pd Pd7 1 0.3 0.3 0.75 1.0

Ho Ho Ga Ga Ga Ga Pd Pd 0 2 o o o 0 2 + o o 0 2 o + o 0 7 o o - 0 7 o o o 0 5 o o o 0 5 + o o 0 5 o + o 0 6 o - o 0 6 - o o 0 6 o o o 0 4 - o - 0 4 o - - 0 3 - o o 0 3 o - o 1 3 o - o 1 3 - o o 1 3 o o o 1 7 o o o 1 7 + o o 1 7 o + o 1 4 o - o 1 4 - o o 1 4 o o o 1 5 o + o 1 5 + o o 1 2 o + + 1 2 + o + 1 6 o o o 1 6 o o + 2 4 - - - 2 6 - o o 2 6 o - o 2 7 o o - 2 5 o o o 3 6 o o o 3 7 o + o 3 7 + o o 3 5 + + o 3 4 o o o 4 6 o o + 4 7 o + o 4 7 + o o 5 6 - o o 5 6 o - o 5 7 o o o

data_HoGa2Pd _symmetry_space_group_name_H-M Cmcm _cell_length_a 4.43 _cell_length_b 10.14 _cell_length_c 6.6 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 63 _chemical_formula_structural HoGa2Pd _chemical_formula_sum 'Ho4 Ga8 Pd4' _cell_volume 296.7 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z+1/2' 4 'x, y, -z+1/2' 5 'x, -y, -z' 6 '-x, y, z' 7 '-x, y, -z+1/2' 8 'x, -y, z+1/2' 9 'x+1/2, y+1/2, z' 10 '-x+1/2, -y+1/2, -z' 11 '-x+1/2, -y+1/2, z+1/2' 12 'x+1/2, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x+1/2, y+1/2, -z+1/2' 16 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 4 0.0 0.09 0.75 1.0 Ga Ga1 8 0.0 0.37 0.55 1.0 Pd Pd2 4 0.0 0.2 0.25 1.0

Cmcm Ho (2c) [Ga]12[Ga]3[Ga]4[Pd]563[Ho]3782[Ga]4[Pd]21[Ga]1[Ga]2[Pd]281[Ga]3[Ga]6[Ga]5[Ga]72 Pd (2c) [Ga]12[Ga]3[Ho]41[Ga]1[Pd]5623[Ga]4[Ho]21[Ga]5[Ga]62.[Ho] Ga (4f) [Ga]12[Ga]3[Ga]4[Pd@]56[Ho]1[Ho]5[Pd@@]13[Ho]3[Ho]2[Pd@]43[Ho]61

Ga4Ho2Pd2

Sm Sm Sm Sm Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ir Ir Ir Ir Ir Ir 8.44 8.44 8.44 104 90 137

8.4 8.4 8.4 104 90 137 Sm 0.63 0.23 0.86 Sm 0.37 0.77 0.14 Sm 0.87 0.73 0.59 Sm 0.13 0.27 0.41 Ge 0.75 0.25 0.50 Ge 0.25 0.75 0.50 Ge 0.97 0.75 0.22 Ge 0.53 0.75 0.78 Ge 0.03 0.25 0.78 Ge 0.47 0.25 0.22 Ge 0.90 0.16 0.06 Ge 0.10 0.84 0.94 Ge 0.60 0.66 0.26 Ge 0.40 0.34 0.74 Ir 0.64 0.89 0.53 Ir 0.36 0.11 0.47 Ir 0.75 0.75 0.00 Ir 0.25 0.25 0.00 Ir 0.86 0.39 0.25 Ir 0.14 0.61 0.75

mb-mp-gap-106060

Sm Sm 1 9.6 Sm 1 4.4 2 25 Sm 3 4.2 2 47 1 0 Ge 1 3.2 3 47 4 96 Ge 2 3.2 4 47 3 -96 Ge 3 3.3 5 88 2 -54 Ge 4 3.3 6 61 3 43 Ge 8 3.0 4 62 6 109 Ge 7 3.0 3 62 5 56 Ge 5 4.0 10 73 7 -66 Ge 6 4.0 8 73 9 66 Ge 7 2.7 10 56 2 15 Ge 9 2.7 8 56 1 -15 Ir 13 2.4 8 28 6 57 Ir 14 2.4 10 28 5 -57 Ir 13 2.5 7 61 2 23 Ir 13 2.5 10 61 17 64 Ir 11 2.4 10 28 7 45 Ir 12 2.4 9 28 8 45

Sm Sm Sm Sm Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ir Ir Ir Ir Ir Ir

data_Sm2Ge5Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44 _cell_length_b 8.44 _cell_length_c 8.44 _cell_angle_alpha 104.93 _cell_angle_beta 90.16 _cell_angle_gamma 137.69 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ge5Ir3 _chemical_formula_sum 'Sm4 Ge10 Ir6' _cell_volume 373.8 _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 1 0.63 0.23 0.86 1.0 Sm Sm1 1 0.37 0.77 0.14 1.0 Sm Sm2 1 0.87 0.73 0.59 1.0 Sm Sm3 1 0.13 0.27 0.41 1.0 Ge Ge4 1 0.75 0.25 0.5 1.0 Ge Ge5 1 0.25 0.75 0.5 1.0 Ge Ge6 1 0.97 0.75 0.22 1.0 Ge Ge7 1 0.53 0.75 0.78 1.0 Ge Ge8 1 0.03 0.25 0.78 1.0 Ge Ge9 1 0.47 0.25 0.22 1.0 Ge Ge10 1 0.9 0.16 0.06 1.0 Ge Ge11 1 0.1 0.84 0.94 1.0 Ge Ge12 1 0.6 0.66 0.26 1.0 Ge Ge13 1 0.4 0.34 0.74 1.0 Ir Ir14 1 0.64 0.89 0.53 1.0 Ir Ir15 1 0.36 0.11 0.47 1.0 Ir Ir16 1 0.75 0.75 0.0 1.0 Ir Ir17 1 0.25 0.25 0.0 1.0 Ir Ir18 1 0.86 0.39 0.25 1.0 Ir Ir19 1 0.14 0.61 0.75 1.0

Sm Sm Sm Sm Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ir Ir Ir Ir Ir Ir 0 15 o o o 0 5 o - o 0 19 o - o 0 19 + o o 0 11 o - o 0 11 + o o 0 13 o o o 0 17 o o + 0 16 o o + 0 9 o o + 0 6 o o + 0 14 o - o 0 10 o o + 0 7 o - o 0 8 + o o 0 4 o o o 0 18 o o + 1 19 o o - 1 5 o o o 1 18 - o o 1 18 o + o 1 10 - o o 1 10 o + o 1 6 - o o 1 9 o + o 1 11 o o - 1 15 o + o 1 17 o o o 1 16 o o o 1 8 o o - 1 7 o o - 1 12 o o o 1 4 o + o 1 14 o o o 2 12 o o o 2 9 o o o 2 15 o o o 2 15 + + o 2 13 o o o 2 13 + + o 2 14 o o o 2 17 + + + 2 8 + + o 2 16 o o + 2 7 o o o 2 18 o o o 2 19 + o o 2 4 o o o 2 5 + o o 2 6 o o o 2 11 + o o 3 10 - o o 3 8 o o o 3 4 - o o 3 14 - - o 3 14 o o o 3 12 - - o 3 12 o o o 3 5 o o o 3 18 - o o 3 19 o o o 3 17 o o o 3 9 o o o 3 16 - - o 3 6 - - o 3 15 o o o 3 13 o o o 3 7 o o o 4 15 o o o 4 5 o - o 4 5 + o o 4 14 o - o 4 18 o o o 4 19 + o o 5 18 - o o 5 19 o o o 5 15 o + o 5 14 o o o 6 12 o o o 6 9 o o o 6 9 + + o 6 16 o o o 6 18 o o o 6 11 + o - 6 15 + + o 7 19 o o o 7 8 o o o 7 8 + + o 7 16 o o + 7 13 o o o 7 14 o o o 7 10 o + + 8 14 - - o 8 10 - o + 8 19 o o o 8 17 o o + 8 13 o o o 9 11 o - - 9 15 o o o 9 17 o o o 9 12 o o o 9 18 o o o 10 18 o o o 10 16 o - o 10 17 + o o 11 16 - o + 11 17 o + + 11 19 o o o 12 17 o o o 12 14 o o o 12 16 o o o 13 17 o o + 13 15 o o o 13 16 o o + 16 17 o o o 16 17 + + o

data_Sm2Ge5Ir3 _symmetry_space_group_name_H-M Ibam _cell_length_a 10.29 _cell_length_b 11.92 _cell_length_c 6.09 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 72 _chemical_formula_structural Sm2Ge5Ir3 _chemical_formula_sum 'Sm8 Ge20 Ir12' _cell_volume 747.61 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, -y, z' 4 'x, y, -z' 5 'x, -y, -z+1/2' 6 '-x, y, z+1/2' 7 '-x, y, -z+1/2' 8 'x, -y, z+1/2' 9 'x+1/2, y+1/2, z+1/2' 10 '-x+1/2, -y+1/2, -z+1/2' 11 '-x+1/2, -y+1/2, z+1/2' 12 'x+1/2, y+1/2, -z+1/2' 13 'x+1/2, -y+1/2, -z' 14 '-x+1/2, y+1/2, z' 15 '-x+1/2, y+1/2, -z' 16 'x+1/2, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 8 0.23 0.37 0.5 1.0 Ge Ge1 8 0.0 0.22 0.25 1.0 Ge Ge2 8 0.16 0.1 0.5 1.0 Ge Ge3 4 0.0 0.5 0.25 1.0 Ir Ir4 8 0.11 0.36 0.0 1.0 Ir Ir5 4 0.0 0.0 0.25 1.0

Ibam Ir (2a) [Ir]1[Ge]2[Ge]3[Ir]4562[Ge]1[Ge]4[Ge]6[Ir][Ge]35 Ge (2b) [Sm]1[Ir]2[Ge@@]34[Sm][Ir]5[Ge@@]61[Sm][Ir]4[Ge@@]25[Ir]6[Sm]3 Ge (4g) [Sm][Ir@@]12[Ge]3[Sm]4[Ge@]53[Ir]3[Ge@@]62[Ge@]23[Sm]1[Ge]2[Ir@]46[Sm]5 Ge (4j) [Ge]12[Sm]345[Sm]671[Ir]182[Sm]297[Sm]7%104[Ge@@]43[Ge@@]1([Ir]5627)[Ir]89%104 Sm (4j) [Ge][Sm@@]12[Ge][Ir]3[Ge][Ge][Ir@@]42[Ge]=[Ge][Ir]([Ge]1)[Ge][Ge]4[Ge]3 Ir (4j) [Sm][Ir]1234[Ge][Sm]([Ge]1)[Ge]4[Sm]([Ge]2)[Ge]3

Ge10Ir6Sm4

Hf Zr 3.22 3.22 5.13 89 90 120

3.2 3.2 5.1 89 90 119 Hf 0.67 0.33 0.75 Zr 0.33 0.67 0.25

mb-mp-gap-106061

Hf Zr 1 3.2

Hf Zr

data_HfZr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22 _cell_length_b 3.22 _cell_length_c 5.13 _cell_angle_alpha 89.99 _cell_angle_beta 90.01 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfZr _chemical_formula_sum 'Hf1 Zr1' _cell_volume 45.99 _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 0.67 0.33 0.75 1.0 Zr Zr1 1 0.33 0.67 0.25 1.0

Hf Zr 0 1 o - o 0 1 o - + 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o

data_HfZr _symmetry_space_group_name_H-M P-6m2 _cell_length_a 3.22 _cell_length_b 3.22 _cell_length_c 5.13 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 187 _chemical_formula_structural HfZr _chemical_formula_sum 'Hf1 Zr1' _cell_volume 45.98 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, -z' 3 '-y, x-y, z' 4 'x, y, -z' 5 '-x+y, -x, z' 6 '-y, x-y, -z' 7 '-y, -x, -z' 8 'x, x-y, z' 9 '-x+y, y, -z' 10 '-y, -x, z' 11 'x, x-y, -z' 12 '-x+y, y, z' loop_ _atom_site_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 0.67 0.33 0.5 1.0 Zr Zr1 1 0.33 0.67 0.0 1.0

P-6m2 Zr (1c) [Hf]1234[Hf]567[Hf]891[Zr]1%1045[Hf]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@@]48[Zr@@]9%12[Hf]154[Hf]%10%1123 Hf (1f) [Zr]1234[Zr]567[Zr]891[Hf]1%1045[Zr]45%11[Hf@@]%122[Hf@]34[Hf@@]27[Hf@@]36[Hf@]48[Hf@]9%12[Zr]154[Zr]%10%1123

HfZr

Na Na Na Na Na Na Cd Cd 7.06 7.06 5.67 90 90 120

7.1 7.1 5.7 90 90 120 Na 0.17 0.34 0.25 Na 0.66 0.83 0.25 Na 0.17 0.83 0.25 Na 0.83 0.66 0.75 Na 0.34 0.17 0.75 Na 0.83 0.17 0.75 Cd 0.33 0.67 0.75 Cd 0.67 0.33 0.25

mb-mp-gap-106063

Na Na 1 3.4 Na 1 3.4 2 60 Na 2 3.5 1 90 3 126 Na 4 3.4 1 46 2 180 Na 5 3.4 4 60 2 126 Cd 2 3.5 3 60 1 -71 Cd 4 3.5 5 60 6 71

Na Na Na Na Na Na Cd Cd

data_Na3Cd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06 _cell_length_b 7.06 _cell_length_c 5.67 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Cd _chemical_formula_sum 'Na6 Cd2' _cell_volume 244.75 _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 1 0.17 0.34 0.25 1.0 Na Na1 1 0.66 0.83 0.25 1.0 Na Na2 1 0.17 0.83 0.25 1.0 Na Na3 1 0.83 0.66 0.75 1.0 Na Na4 1 0.34 0.17 0.75 1.0 Na Na5 1 0.83 0.17 0.75 1.0 Cd Cd6 1 0.33 0.67 0.75 1.0 Cd Cd7 1 0.67 0.33 0.25 1.0

Na Na Na Na Na Na Cd Cd 0 5 - o - 0 5 - o o 0 7 - o o 0 7 o o o 0 1 - - o 0 1 o o o 0 2 o o o 0 2 o - o 0 4 o o - 0 4 o o o 0 6 o o - 0 6 o o o 1 6 o o - 1 6 o o o 1 5 o + - 1 5 o + o 1 7 o + o 1 7 o o o 1 2 o o o 1 2 + o o 1 3 o o - 1 3 o o o 2 3 - o - 2 3 - o o 2 7 - o o 2 7 o + o 2 6 o o - 2 6 o o o 2 4 o + - 2 4 o + o 3 7 o o o 3 7 o o + 3 4 o o o 3 4 + + o 3 5 o + o 3 5 o o o 3 6 o o o 3 6 + o o 4 6 o o o 4 6 o - o 4 5 - o o 4 5 o o o 4 7 o o o 4 7 o o + 5 6 o - o 5 6 + o o 5 7 o o o 5 7 o o +

data_Na3Cd _symmetry_space_group_name_H-M P6_3/mmc _cell_length_a 7.06 _cell_length_b 7.06 _cell_length_c 5.67 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 194 _chemical_formula_structural Na3Cd _chemical_formula_sum 'Na6 Cd2' _cell_volume 244.75 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 'x-y, x, z+1/2' 4 '-x+y, -x, -z+1/2' 5 '-y, x-y, z' 6 'y, -x+y, -z' 7 '-x, -y, z+1/2' 8 'x, y, -z+1/2' 9 '-x+y, -x, z' 10 'x-y, x, -z' 11 'y, -x+y, z+1/2' 12 '-y, x-y, -z+1/2' 13 '-y, -x, -z+1/2' 14 'y, x, z+1/2' 15 '-x, -x+y, -z' 16 'x, x-y, z' 17 '-x+y, y, -z+1/2' 18 'x-y, -y, z+1/2' 19 'y, x, -z' 20 '-y, -x, z' 21 'x, x-y, -z+1/2' 22 '-x, -x+y, z+1/2' 23 'x-y, -y, -z' 24 '-x+y, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 6 0.17 0.34 0.25 1.0 Cd Cd1 2 0.33 0.67 0.75 1.0

P6_3/mmc Cd (2d) [Na][Cd][Na].[Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][Na] Na (6h) [Na][Cd][Na].[Na][Cd][Na].[Na][Na].[Na].[Na].[Na].[Cd].[Cd]

Cd2Na6

Ca Ca Ca Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt Pt Pt 7.64 7.64 7.64 70 109 109

7.6 7.6 7.6 70 109 109 Ca 0.00 0.00 0.00 Ca 0.60 0.67 0.15 Ca 0.80 0.20 0.20 Ca 0.15 0.60 0.33 Ca 0.33 0.15 0.40 Ca 0.67 0.85 0.60 Ca 0.85 0.40 0.67 Ca 0.20 0.80 0.80 Ca 0.40 0.33 0.85 Pt 0.16 0.41 0.05 Pt 0.41 0.95 0.16 Pt 0.95 0.84 0.41 Pt 0.05 0.16 0.59 Pt 0.59 0.05 0.84 Pt 0.84 0.59 0.95

mb-mp-gap-106073

Ca Ca 1 5.8 Ca 2 4.2 1 66 Ca 2 3.9 1 67 3 -144 Ca 1 3.5 4 44 2 64 Ca 2 3.9 4 60 5 -109 Ca 6 3.9 2 60 5 55 Ca 6 4.2 4 62 5 -126 Ca 5 3.9 7 60 6 -55 Pt 5 3.0 4 50 1 32 Pt 4 3.0 2 50 6 67 Pt 2 3.0 6 50 7 -67 Pt 9 3.0 5 50 4 67 Pt 7 3.0 9 50 5 -67 Pt 6 3.0 7 50 9 67

Ca Ca Ca Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt Pt Pt

data_Ca3Pt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64 _cell_length_b 7.64 _cell_length_c 7.64 _cell_angle_alpha 70.84 _cell_angle_beta 109.16 _cell_angle_gamma 109.16 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Pt2 _chemical_formula_sum 'Ca9 Pt6' _cell_volume 385.12 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.0 0.0 0.0 1.0 Ca Ca1 1 0.6 0.67 0.15 1.0 Ca Ca2 1 0.8 0.2 0.2 1.0 Ca Ca3 1 0.15 0.6 0.33 1.0 Ca Ca4 1 0.33 0.15 0.4 1.0 Ca Ca5 1 0.67 0.85 0.6 1.0 Ca Ca6 1 0.85 0.4 0.67 1.0 Ca Ca7 1 0.2 0.8 0.8 1.0 Ca Ca8 1 0.4 0.33 0.85 1.0 Pt Pt9 1 0.16 0.41 0.05 1.0 Pt Pt10 1 0.41 0.95 0.16 1.0 Pt Pt11 1 0.95 0.84 0.41 1.0 Pt Pt12 1 0.05 0.16 0.59 1.0 Pt Pt13 1 0.59 0.05 0.84 1.0 Pt Pt14 1 0.84 0.59 0.95 1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Pt Pt Pt Pt Pt Pt 0 14 - - - 0 5 - - - 0 11 - - o 0 1 - - o 0 13 - o - 0 6 - o - 0 2 - o o 0 7 o - - 0 10 o - o 0 3 o - o 0 12 o o - 0 8 o o - 0 9 o o o 0 4 o o o 1 9 o o o 1 8 o o - 1 13 o + - 1 7 o o - 1 10 o o o 1 14 o o - 1 11 o o o 2 13 o o - 2 10 o - o 2 5 o - o 2 14 o o - 2 8 o o - 2 12 + o o 2 11 o - o 2 9 + o o 2 3 + o o 3 14 - o - 3 6 - o o 3 11 - o o 3 9 o o o 3 12 o o o 3 10 o o o 4 7 o - o 4 11 - - o 4 9 o o o 4 12 o o o 4 10 o - o 4 5 o - o 4 13 o o o 5 10 o o o 5 13 o + o 5 11 o o o 5 14 o o o 5 12 + + o 6 13 o o o 6 11 o o o 6 14 o o o 6 12 + o o 6 9 + o + 6 7 + o o 7 14 - o o 7 12 o + o 7 11 - o o 7 9 o o + 7 13 o + o 7 10 o o + 8 12 o o o 8 9 o o + 8 13 o o o 8 10 o - + 8 14 o o o 9 14 - o - 10 13 o + - 11 12 + + o

data_Ca3Pt2 _symmetry_space_group_name_H-M R-3 _cell_length_a 8.85 _cell_length_b 8.85 _cell_length_c 17.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 148 _chemical_formula_structural Ca3Pt2 _chemical_formula_sum 'Ca27 Pt18' _cell_volume 1155.37 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'x+2/3, y+1/3, z+1/3' 8 '-x+2/3, -y+1/3, -z+1/3' 9 '-y+2/3, x-y+1/3, z+1/3' 10 'y+2/3, -x+y+1/3, -z+1/3' 11 '-x+y+2/3, -x+1/3, z+1/3' 12 'x-y+2/3, x+1/3, -z+1/3' 13 'x+1/3, y+2/3, z+2/3' 14 '-x+1/3, -y+2/3, -z+2/3' 15 '-y+1/3, x-y+2/3, z+2/3' 16 'y+1/3, -x+y+2/3, -z+2/3' 17 '-x+y+1/3, -x+2/3, z+2/3' 18 'x-y+1/3, x+2/3, -z+2/3' loop_ _atom_site_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 18 0.01 0.75 0.59 1.0 Ca Ca1 6 0.0 0.0 0.2 1.0 Ca Ca2 3 0.0 -0.0 0.0 1.0 Pt Pt3 18 0.02 0.41 0.57 1.0

R-3 Ca (1a) [Pt]1[Ca][Pt]2[Ca][Pt]3[Ca][Pt]4[Ca][Pt]([Ca]1)([Ca]2)[Ca][Pt]([Ca]3)[Ca]4 Ca (2c) [Ca]1[Pt]([Pt]1[Ca][Pt]1[Pt][Ca]1)[Ca][Pt]1[Pt][Ca]1 Pt (6f) [Ca][Ca][Pt]123([Ca])[Ca][Ca][Pt]3([Ca]1)([Ca]2)[Ca] Ca (6f) [Pt]1[Ca][Ca][Pt]2[Ca][Pt][Ca][Pt]([Pt][Ca]1)[Ca]2

Ca9Pt6

Ca Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 9.15 9.15 9.15 54 54 54

9.1 9.1 9.1 54 54 54 Ca 0.00 0.00 0.00 Sn 0.35 0.35 0.35 Sn 0.65 0.65 0.65 Sn 0.15 0.15 0.15 Sn 0.85 0.85 0.85 P 0.46 0.04 0.75 P 0.75 0.46 0.04 P 0.04 0.75 0.46 P 0.54 0.96 0.25 P 0.25 0.54 0.96 P 0.96 0.25 0.54 O 0.60 0.02 0.80 O 0.80 0.60 0.02 O 0.02 0.80 0.60 O 0.40 0.98 0.20 O 0.20 0.40 0.98 O 0.98 0.20 0.40 O 0.47 0.84 0.79 O 0.79 0.47 0.84 O 0.84 0.79 0.47 O 0.53 0.16 0.21 O 0.21 0.53 0.16 O 0.16 0.21 0.53 O 0.49 0.17 0.54 O 0.54 0.49 0.17 O 0.17 0.54 0.49 O 0.51 0.83 0.46 O 0.46 0.51 0.83 O 0.83 0.46 0.51 O 0.25 0.12 0.89 O 0.89 0.25 0.12 O 0.12 0.89 0.25 O 0.75 0.88 0.11 O 0.11 0.75 0.88 O 0.88 0.11 0.75

mb-mp-gap-106074

Ca Sn 1 8.1 Sn 2 7.0 1 180 Sn 1 3.4 2 0 3 -120 Sn 3 4.7 2 180 4 -164 P 2 3.4 3 63 4 138 P 2 3.4 6 101 3 52 P 2 3.4 7 101 6 104 P 3 3.4 8 52 7 69 P 3 3.4 6 52 8 69 P 3 3.4 6 52 7 -69 O 6 1.5 11 33 2 -178 O 7 1.5 9 33 2 -178 O 8 1.5 10 33 2 -178 O 9 1.5 14 46 13 66 O 10 1.5 12 46 14 66 O 11 1.5 12 74 13 -43 O 3 2.1 10 73 5 -36 O 3 2.1 18 92 11 -23 O 3 2.1 18 92 19 -92 O 2 2.1 7 73 4 36 O 2 2.1 21 92 8 23 O 2 2.1 21 92 22 92 O 6 1.5 2 22 12 -25 O 7 1.5 2 22 13 -25 O 8 1.5 2 22 14 -25 O 9 1.5 3 22 15 25 O 10 1.5 3 22 16 25 O 11 1.5 3 22 17 25 O 6 1.6 12 109 24 -121 O 7 1.6 13 109 25 -121 O 8 1.6 14 109 26 -121 O 9 1.6 15 109 27 121 O 10 1.6 16 109 28 121 O 11 1.6 17 109 29 121

Ca Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O

data_CaSn4(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.15 _cell_length_b 9.15 _cell_length_c 9.15 _cell_angle_alpha 54.82 _cell_angle_beta 54.82 _cell_angle_gamma 54.82 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn4(PO4)6 _chemical_formula_sum 'Ca1 Sn4 P6 O24' _cell_volume 475.7 _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 0.0 0.0 0.0 1.0 Sn Sn1 1 0.35 0.35 0.35 1.0 Sn Sn2 1 0.65 0.65 0.65 1.0 Sn Sn3 1 0.15 0.15 0.15 1.0 Sn Sn4 1 0.85 0.85 0.85 1.0 P P5 1 0.46 0.04 0.75 1.0 P P6 1 0.75 0.46 0.04 1.0 P P7 1 0.04 0.75 0.46 1.0 P P8 1 0.54 0.96 0.25 1.0 P P9 1 0.25 0.54 0.96 1.0 P P10 1 0.96 0.25 0.54 1.0 O O11 1 0.6 0.02 0.8 1.0 O O12 1 0.8 0.6 0.02 1.0 O O13 1 0.02 0.8 0.6 1.0 O O14 1 0.4 0.98 0.2 1.0 O O15 1 0.2 0.4 0.98 1.0 O O16 1 0.98 0.2 0.4 1.0 O O17 1 0.47 0.84 0.79 1.0 O O18 1 0.79 0.47 0.84 1.0 O O19 1 0.84 0.79 0.47 1.0 O O20 1 0.53 0.16 0.21 1.0 O O21 1 0.21 0.53 0.16 1.0 O O22 1 0.16 0.21 0.53 1.0 O O23 1 0.49 0.17 0.54 1.0 O O24 1 0.54 0.49 0.17 1.0 O O25 1 0.17 0.54 0.49 1.0 O O26 1 0.51 0.83 0.46 1.0 O O27 1 0.46 0.51 0.83 1.0 O O28 1 0.83 0.46 0.51 1.0 O O29 1 0.25 0.12 0.89 1.0 O O30 1 0.89 0.25 0.12 1.0 O O31 1 0.12 0.89 0.25 1.0 O O32 1 0.75 0.88 0.11 1.0 O O33 1 0.11 0.75 0.88 1.0 O O34 1 0.88 0.11 0.75 1.0

Ca Sn Sn Sn Sn P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 0 32 - - o 0 34 - o - 0 30 - o o 0 33 o - - 0 31 o - o 0 29 o o - 1 22 o o o 1 21 o o o 1 25 o o o 1 20 o o o 1 23 o o o 1 24 o o o 2 27 o o o 2 26 o o o 2 17 o o o 2 28 o o o 2 18 o o o 2 19 o o o 3 31 o - o 3 30 - o o 3 16 - o o 3 29 o o - 3 14 o - o 3 15 o o - 4 12 o o + 4 11 o + o 4 32 o o + 4 13 + o o 4 33 + o o 4 34 o + o 5 17 o - o 5 29 o o o 5 11 o o o 5 23 o o o 6 24 o o o 6 30 o o o 6 18 o o - 6 12 o o o 7 19 - o o 7 13 o o o 7 25 o o o 7 31 o o o 8 26 o o o 8 14 o o o 8 32 o o o 8 20 o + o 9 15 o o o 9 21 o o + 9 33 o o o 9 27 o o o 10 34 o o o 10 28 o o o 10 16 o o o 10 22 + o o

data_CaSn4(PO4)6 _symmetry_space_group_name_H-M R-3 _cell_length_a 8.42 _cell_length_b 8.42 _cell_length_c 23.24 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 148 _chemical_formula_structural CaSn4(PO4)6 _chemical_formula_sum 'Ca3 Sn12 P18 O72' _cell_volume 1427.1 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'x+2/3, y+1/3, z+1/3' 8 '-x+2/3, -y+1/3, -z+1/3' 9 '-y+2/3, x-y+1/3, z+1/3' 10 'y+2/3, -x+y+1/3, -z+1/3' 11 '-x+y+2/3, -x+1/3, z+1/3' 12 'x-y+2/3, x+1/3, -z+1/3' 13 'x+1/3, y+2/3, z+2/3' 14 '-x+1/3, -y+2/3, -z+2/3' 15 '-y+1/3, x-y+2/3, z+2/3' 16 'y+1/3, -x+y+2/3, -z+2/3' 17 '-x+y+1/3, -x+2/3, z+2/3' 18 'x-y+1/3, x+2/3, -z+2/3' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 3 0.0 0.0 0.0 1.0 Sn Sn1 6 0.0 0.0 0.15 1.0 Sn Sn2 6 0.0 0.0 0.35 1.0 P P3 18 0.0 0.29 0.75 1.0 O O4 18 0.01 0.8 0.19 1.0 O O5 18 0.04 0.2 0.09 1.0 O O6 18 0.09 0.23 0.4 1.0 O O7 18 0.09 0.23 0.7 1.0

R-3 Ca (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] Sn (2c) [O][Sn]([O])([O])[O].[O].[O] Sn (2c) [O][Sn]([O])([O])[O].[O].[O] P (6f) [O]P(=O)([O])[O] O (6f) [P]O[Sn] O (6f) [P]O[Sn] O (6f) [P]O[Sn] O (6f) [P]O[Sn]

CaO24P6Sn4

Er Er Er Er Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Rh Rh Rh Rh Rh Rh 8.35 8.35 5.88 71 108 86

8.3 8.3 5.9 71 108 86 Er 0.13 0.59 0.77 Er 0.59 0.13 0.73 Er 0.87 0.41 0.23 Er 0.41 0.87 0.27 Ge 0.74 0.07 0.33 Ge 0.79 0.79 0.75 Ge 0.21 0.21 0.25 Ge 0.49 0.49 0.75 Ge 0.51 0.51 0.25 Ge 0.22 0.22 0.75 Ge 0.78 0.78 0.25 Ge 0.93 0.26 0.83 Ge 0.26 0.93 0.67 Ge 0.07 0.74 0.17 Rh 1.00 1.00 0.75 Rh 0.00 0.00 0.25 Rh 0.74 0.54 0.62 Rh 0.54 0.74 0.88 Rh 0.26 0.46 0.38 Rh 0.46 0.26 0.12

mb-mp-gap-106075

Er Er 1 5.3 Er 2 4.5 1 109 Er 1 4.5 3 39 2 -180 Ge 3 3.0 2 44 4 -142 Ge 4 3.4 3 69 2 89 Ge 2 3.4 5 83 1 47 Ge 2 3.1 1 30 4 37 Ge 8 3.0 4 58 3 -30 Ge 7 2.9 1 33 2 59 Ge 6 2.9 4 60 3 33 Ge 2 3.0 3 45 5 123 Ge 1 3.0 4 44 8 118 Ge 4 3.0 1 45 13 -123 Rh 6 2.5 11 93 4 -127 Rh 7 2.5 10 93 2 128 Rh 12 2.4 6 27 8 49 Rh 13 2.4 6 27 8 49 Rh 14 2.4 7 27 9 -49 Rh 5 2.4 7 27 9 -49

Er Er Er Er Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Rh Rh Rh Rh Rh Rh

data_Er2Ge5Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35 _cell_length_b 8.35 _cell_length_c 5.88 _cell_angle_alpha 71.04 _cell_angle_beta 108.96 _cell_angle_gamma 86.39 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Ge5Rh3 _chemical_formula_sum 'Er4 Ge10 Rh6' _cell_volume 360.16 _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 Er Er0 1 0.13 0.59 0.77 1.0 Er Er1 1 0.59 0.13 0.73 1.0 Er Er2 1 0.87 0.41 0.23 1.0 Er Er3 1 0.41 0.87 0.27 1.0 Ge Ge4 1 0.74 0.07 0.33 1.0 Ge Ge5 1 0.79 0.79 0.75 1.0 Ge Ge6 1 0.21 0.21 0.25 1.0 Ge Ge7 1 0.49 0.49 0.75 1.0 Ge Ge8 1 0.51 0.51 0.25 1.0 Ge Ge9 1 0.22 0.22 0.75 1.0 Ge Ge10 1 0.78 0.78 0.25 1.0 Ge Ge11 1 0.93 0.26 0.83 1.0 Ge Ge12 1 0.26 0.93 0.67 1.0 Ge Ge13 1 0.07 0.74 0.17 1.0 Rh Rh14 1 1.0 1.0 0.75 1.0 Rh Rh15 1 0.0 0.0 0.25 1.0 Rh Rh16 1 0.74 0.54 0.62 1.0 Rh Rh17 1 0.54 0.74 0.88 1.0 Rh Rh18 1 0.26 0.46 0.38 1.0 Rh Rh19 1 0.46 0.26 0.12 1.0

Er Er Er Er Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Rh Rh Rh Rh Rh Rh 0 16 - o o 0 11 - o o 0 15 o + o 0 13 o o o 0 13 o o + 0 10 - o o 0 14 - o o 0 5 - o o 0 18 o o o 0 18 o o + 0 9 o o o 0 7 o o o 0 19 o o + 0 8 o o + 0 6 o o + 0 17 o o o 0 12 o o o 1 17 o - o 1 12 o - o 1 19 o o o 1 19 o o + 1 18 o o o 1 8 o o o 1 6 o o o 1 9 o o o 1 7 o o o 1 4 o o o 1 4 o o + 1 14 o - o 1 5 o - o 1 15 + o + 1 10 o - + 1 16 o o o 1 11 o o o 2 19 o o o 2 4 o o o 2 17 o o - 2 16 o o - 2 16 o o o 2 7 o o - 2 5 o o - 2 10 o o o 2 8 o o o 2 15 + o o 2 6 + o o 2 11 o o - 2 11 o o o 2 9 + o o 2 14 o - o 2 18 + o o 2 13 + o o 3 18 o o o 3 13 o o o 3 9 o + - 3 12 o o - 3 12 o o o 3 14 - o - 3 15 o + o 3 6 o + o 3 10 o o o 3 8 o o o 3 17 o o - 3 17 o o o 3 16 o o o 3 7 o o o 3 5 o o o 3 19 o + o 3 4 o + o 4 10 o - o 4 19 o o o 4 15 + o o 4 14 o - o 4 5 o - o 5 16 o o o 5 10 o o o 5 10 o o + 5 17 o o o 5 13 + o + 5 14 o o o 6 15 o o o 6 11 - o - 6 12 o - o 6 19 o o o 6 9 o o - 6 9 o o o 6 18 o o o 7 18 o o o 7 19 o o + 7 16 o o o 7 8 o o o 7 8 o o + 7 17 o o o 8 19 o o o 8 18 o o o 8 17 o o - 8 16 o o o 9 12 o - o 9 14 - - o 9 11 - o o 9 18 o o o 9 19 o o + 10 17 o o - 10 16 o o o 10 13 + o o 10 15 + + o 11 16 o o o 11 14 o - o 11 15 + o + 12 15 o + o 12 14 - o o 12 17 o o o 13 14 - o - 13 15 o + o 13 18 o o o 14 15 + + o 14 15 + + +

data_Er2Ge5Rh3 _symmetry_space_group_name_H-M C2/c _cell_length_a 11.43 _cell_length_b 12.17 _cell_length_c 5.88 _cell_angle_alpha 90.0 _cell_angle_beta 118.33 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 15 _chemical_formula_structural Er2Ge5Rh3 _chemical_formula_sum 'Er8 Ge20 Rh12' _cell_volume 720.32 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, -z+1/2' 4 'x, -y, z+1/2' 5 'x+1/2, y+1/2, z' 6 '-x+1/2, -y+1/2, -z' 7 '-x+1/2, y+1/2, -z+1/2' 8 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_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 8 0.23 0.36 0.23 1.0 Ge Ge1 8 0.17 0.09 0.17 1.0 Ge Ge2 4 0.0 0.21 0.75 1.0 Ge Ge3 4 0.0 0.22 0.25 1.0 Ge Ge4 4 0.0 0.49 0.25 1.0 Rh Rh5 8 0.1 0.36 0.62 1.0 Rh Rh6 4 0.0 0.0 0.75 1.0

C2/c Ge (2e) [Er]1[Rh@]23[Er][Rh@@]41[Ge@]13[Rh]356[Ge]2[Er]3[Rh]215[Ge]4[Er]62 Ge (2e) [Ge]12[Rh@]34[Er@]51[Ge]1[Rh]675[Ge@@]52[Ge@@]46[Rh@]23[Er@@]75[Ge]12 Ge (2e) [Rh]1[Ge@@]23[Er]4[Ge]5[Ge@]61[Ge@]13[Rh]345[Er][Rh]41([Ge]2[Er]64)[Er]3 Rh (2e) [Rh]1[Ge]2[Ge]3[Rh]4562[Ge]1[Ge]4[Ge]6[Rh][Ge]35 Ge (4f) [Er]1[Ge@@]23[Ge@@]45[Rh]671[Er@]13[Er@@]37[Rh]75([Rh@]24[Er]67)[Ge]13 Er (4f) [Ge][Er]1234[Ge]5[Rh]6[Ge@]74[Rh]485[Rh@]5([Ge]1[Ge]2[Rh@]3([Ge]=[Ge]6)[Ge]7[Ge]85)[Ge]4 Rh (4f) [Ge][Rh]1234[Ge][Er]3[Ge]4[Er]([Ge]1)[Ge]2

Er4Ge10Rh6

Ce Ce Ce Ce Ce Ce Ce Ce U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 12.43 8.47 7.84 90 90 90

12.4 8.5 7.8 90 90 90 Ce 0.32 0.00 0.47 Ce 0.18 1.00 0.97 Ce 0.82 0.50 0.03 Ce 0.68 0.50 0.53 Ce 0.68 1.00 0.53 Ce 0.82 0.00 0.03 Ce 0.18 0.50 0.97 Ce 0.32 0.50 0.47 U 0.49 0.25 0.93 U 0.01 0.75 0.43 U 0.99 0.25 0.57 U 0.51 0.75 0.07 Se 0.72 0.25 0.81 Se 0.78 0.75 0.31 Se 0.22 0.25 0.69 Se 0.28 0.75 0.19 Se 0.50 0.25 0.54 Se 0.00 0.75 0.04 Se 1.00 0.25 0.96 Se 0.50 0.75 0.46 Se 0.31 0.25 0.17 Se 0.19 0.75 0.67 Se 0.81 0.25 0.33 Se 0.69 0.75 0.83 Se 0.59 0.46 0.17 Se 0.91 0.54 0.67 Se 0.09 0.04 0.33 Se 0.41 0.96 0.83 Se 0.41 0.54 0.83 Se 0.09 0.46 0.33 Se 0.91 0.96 0.67 Se 0.59 0.04 0.17

mb-mp-gap-106081

Ce Ce 1 9.5 Ce 1 8.3 2 82 Ce 3 4.3 1 46 2 39 Ce 4 4.2 3 90 2 -45 Ce 3 4.2 4 90 1 -45 Ce 2 4.2 1 27 4 -127 Ce 1 4.2 7 45 4 -46 U 4 4.4 7 37 1 -68 U 8 4.5 7 73 2 -60 U 4 4.5 6 57 3 -99 U 8 4.4 3 37 4 127 Se 9 2.9 4 44 11 6 Se 4 3.0 5 46 3 13 Se 1 3.0 8 46 7 13 Se 12 2.9 8 44 10 -6 Se 9 3.0 4 44 1 0 Se 10 3.0 16 63 8 -135 Se 11 3.0 13 63 4 135 Se 12 3.0 8 44 4 -50 Se 1 3.2 8 48 17 -107 Se 10 2.9 8 44 7 44 Se 11 2.9 4 44 6 3 Se 4 3.2 5 48 20 -107 Se 12 2.8 4 39 3 54 Se 11 2.8 4 43 24 -23 Se 1 3.1 21 68 15 74 Se 2 3.1 22 68 20 -7 Se 9 2.8 8 39 7 -54 Se 10 2.8 8 43 21 23 Se 5 3.1 24 68 26 -48 Se 6 3.1 23 68 25 -48

Ce Ce Ce Ce Ce Ce Ce Ce U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se

data_Ce2USe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.43 _cell_length_b 8.47 _cell_length_c 7.84 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2USe5 _chemical_formula_sum 'Ce8 U4 Se20' _cell_volume 825.85 _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 1 0.32 0.0 0.47 1.0 Ce Ce1 1 0.18 1.0 0.97 1.0 Ce Ce2 1 0.82 0.5 0.03 1.0 Ce Ce3 1 0.68 0.5 0.53 1.0 Ce Ce4 1 0.68 1.0 0.53 1.0 Ce Ce5 1 0.82 0.0 0.03 1.0 Ce Ce6 1 0.18 0.5 0.97 1.0 Ce Ce7 1 0.32 0.5 0.47 1.0 U U8 1 0.49 0.25 0.93 1.0 U U9 1 0.01 0.75 0.43 1.0 U U10 1 0.99 0.25 0.57 1.0 U U11 1 0.51 0.75 0.07 1.0 Se Se12 1 0.72 0.25 0.81 1.0 Se Se13 1 0.78 0.75 0.31 1.0 Se Se14 1 0.22 0.25 0.69 1.0 Se Se15 1 0.28 0.75 0.19 1.0 Se Se16 1 0.5 0.25 0.54 1.0 Se Se17 1 0.0 0.75 0.04 1.0 Se Se18 1 1.0 0.25 0.96 1.0 Se Se19 1 0.5 0.75 0.46 1.0 Se Se20 1 0.31 0.25 0.17 1.0 Se Se21 1 0.19 0.75 0.67 1.0 Se Se22 1 0.81 0.25 0.33 1.0 Se Se23 1 0.69 0.75 0.83 1.0 Se Se24 1 0.59 0.46 0.17 1.0 Se Se25 1 0.91 0.54 0.67 1.0 Se Se26 1 0.09 0.04 0.33 1.0 Se Se27 1 0.41 0.96 0.83 1.0 Se Se28 1 0.41 0.54 0.83 1.0 Se Se29 1 0.09 0.46 0.33 1.0 Se Se30 1 0.91 0.96 0.67 1.0 Se Se31 1 0.59 0.04 0.17 1.0

Ce Ce Ce Ce Ce Ce Ce Ce U U U U Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 15 o - o 0 21 o - o 0 26 o o o 0 20 o o o 0 14 o o o 0 19 o - o 0 27 o - o 0 16 o o o 1 17 o o + 1 18 - + o 1 26 o + + 1 27 o o o 1 21 o o o 1 15 o o + 1 14 o + o 1 20 o + + 2 12 o o - 2 24 o o o 2 22 o o o 2 23 o o - 2 13 o o o 2 18 o o - 2 25 o o - 2 17 + o o 3 24 o o o 3 16 o o o 3 19 o o o 3 22 o o o 3 12 o o o 3 13 o o o 3 25 o o o 3 23 o o o 4 19 o o o 4 31 o + o 4 16 o + o 4 13 o o o 4 30 o o o 4 23 o o o 4 22 o + o 4 12 o + o 5 23 o - - 5 13 o - o 5 12 o o - 5 31 o o o 5 22 o o o 5 30 o - - 5 17 + - o 5 18 o o - 6 18 - o o 6 29 o o + 6 17 o o + 6 14 o o o 6 20 o o + 6 28 o o o 6 21 o o o 6 15 o o + 7 29 o o o 7 20 o o o 7 14 o o o 7 15 o o o 7 21 o o o 7 16 o o o 7 19 o o o 7 28 o o o 8 27 o - o 8 28 o o o 8 20 o o + 8 31 o o + 8 16 o o o 8 12 o o o 8 24 o o + 9 25 - o o 9 17 o o o 9 13 - o o 9 30 - o o 9 29 o o o 9 26 o + o 9 21 o o o 10 30 o - o 10 22 o o o 10 25 o o o 10 26 + o o 10 29 + o o 10 14 + o o 10 18 o o o 11 28 o o - 11 27 o o - 11 19 o o o 11 15 o o o 11 24 o o o 11 23 o o - 11 31 o + o 12 31 o o + 12 16 o o o 12 24 o o + 12 30 o - o 12 25 o o o 12 18 o o o 13 24 o o o 13 31 o + o 13 19 o o o 13 25 o o o 13 17 + o o 13 30 o o o 14 26 o o o 14 29 o o o 14 18 - o o 14 27 o - o 14 16 o o o 14 28 o o o 15 29 o o o 15 17 o o o 15 26 o + o 15 28 o o - 15 27 o o - 15 19 o o o 16 27 o - o 16 20 o o o 16 28 o o o 16 31 o o o 16 24 o o o 17 25 - o - 17 30 - o - 17 29 o o o 17 21 o o - 17 26 o + o 18 30 o - o 18 25 o o o 18 22 o o + 18 26 + o + 18 29 + o + 19 28 o o o 19 27 o o o 19 24 o o o 19 31 o + o 19 23 o o o 20 26 o o o 20 29 o o o 21 28 o o o 21 27 o o o 22 31 o o o 22 24 o o o 23 25 o o o 23 30 o o o 24 28 o o - 24 31 o o o 25 29 + o o 25 30 o o o 26 30 - - o 26 29 o o o 27 28 o o o 27 31 o + +

data_Ce2USe5 _symmetry_space_group_name_H-M Pnma _cell_length_a 12.43 _cell_length_b 8.47 _cell_length_c 7.84 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 62 _chemical_formula_structural Ce2USe5 _chemical_formula_sum 'Ce8 U4 Se20' _cell_volume 825.85 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z+1/2' 4 'x+1/2, y, -z+1/2' 5 'x+1/2, -y+1/2, -z+1/2' 6 '-x+1/2, y+1/2, z+1/2' 7 '-x, y+1/2, -z' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 8 0.18 0.0 0.97 1.0 U U1 4 0.01 0.25 0.43 1.0 Se Se2 8 0.09 0.54 0.33 1.0 Se Se3 4 0.0 0.25 0.04 1.0 Se Se4 4 0.19 0.25 0.67 1.0 Se Se5 4 0.22 0.75 0.69 1.0

Pnma Se (4c) [Ce]1[Se][Ce]2[Se][U@@]34[Se][Ce]1[Se][Ce@@]2([Se]3)[Se]4 Se (4c) [Se][Ce]1[Ce@]2([Se])[Se][U@@]3([Se]2)[Se][Ce]241[Se][Ce@@]4([Se]2)[Se]3 U (4c) [Se][U]([Se])([Se])([Se])([Se])[Se].[Se] Se (4c) [U][Se][Ce]1[Se][Ce]2[Se][Ce]2[Se][Ce]1 Ce (8d) [Se][Ce]([Se])([Se])([Se])([Se])[Se].[Se].[Se] Se (8d) [Se][U]1[Se][U][Se][Ce]2([Se][Ce]([Se]1)[Se]2)[Se]

Ce8Se20U4

La La Os Os N N N N N N 3.67 5.7 6.75 90 90 90

3.7 5.7 6.7 89 89 89 La 0.00 0.75 0.79 La 1.00 0.25 0.21 Os 0.50 0.75 0.19 Os 0.50 0.25 0.81 N 0.50 0.49 0.59 N 0.50 1.00 0.00 N 0.50 0.01 0.59 N 0.50 0.51 0.41 N 0.50 0.50 0.00 N 0.50 0.99 0.41

mb-mp-gap-106082

La La 1 6.1 Os 2 3.4 1 45 Os 1 3.4 2 45 3 180 N 4 2.0 1 53 3 7 N 3 1.9 2 129 5 166 N 4 2.0 5 88 2 -33 N 5 1.3 3 25 2 -37 N 3 1.9 2 53 8 -122 N 3 2.0 6 89 8 0

La La Os Os N N N N N N

data_LaOsN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67 _cell_length_b 5.7 _cell_length_c 6.75 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaOsN3 _chemical_formula_sum 'La2 Os2 N6' _cell_volume 140.97 _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 1 0.0 0.75 0.79 1.0 La La1 1 1.0 0.25 0.21 1.0 Os Os2 1 0.5 0.75 0.19 1.0 Os Os3 1 0.5 0.25 0.81 1.0 N N4 1 0.5 0.49 0.59 1.0 N N5 1 0.5 1.0 0.0 1.0 N N6 1 0.5 0.01 0.59 1.0 N N7 1 0.5 0.51 0.41 1.0 N N8 1 0.5 0.5 0.0 1.0 N N9 1 0.5 0.99 0.41 1.0

La La Os Os N N N N N N 0 4 - o o 0 4 o o o 0 8 - o + 0 8 o o + 0 6 - + o 0 6 o + o 0 5 - o + 0 5 o o + 1 5 o - o 1 5 + - o 1 9 o - o 1 9 + - o 1 8 o o o 1 8 + o o 1 7 o o o 1 7 + o o 2 8 o o o 2 7 o o o 2 9 o o o 2 5 o o o 3 6 o o o 3 5 o - + 3 4 o o o 3 8 o o + 4 7 o o o 6 9 o - o

data_LaOsN3 _symmetry_space_group_name_H-M Pmma _cell_length_a 5.7 _cell_length_b 3.67 _cell_length_c 6.75 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 51 _chemical_formula_structural LaOsN3 _chemical_formula_sum 'La2 Os2 N6' _cell_volume 140.97 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x+1/2, -y, z' 4 'x+1/2, y, -z' 5 'x+1/2, -y, -z' 6 '-x+1/2, y, z' 7 '-x, y, -z' 8 'x, -y, z' loop_ _atom_site_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 0.25 0.0 0.21 1.0 Os Os1 2 0.25 0.5 0.81 1.0 N N2 4 0.01 0.5 0.59 1.0 N N3 2 0.0 0.5 0.0 1.0

Pmma N (2b) [La][N]1([La])[Os]2[La]3[Os]1[La]23 La (2e) [N][La]([N])([N])([N])([N])([N])([N])[N] Os (2f) [N][Os]([N])([N])[N] N (4j) N#N

La2N6Os2

Rb Pd Br Br Br 5.3 5.29 5.29 90 89 90

5.3 5.3 5.3 90 89 90 Rb 0.00 0.00 0.99 Pd 0.50 0.50 0.48 Br 1.00 0.50 0.49 Br 0.50 0.50 0.99 Br 0.50 1.00 0.49

mb-mp-gap-106096

Rb Pd 1 4.6 Br 2 2.6 1 125 Br 2 2.6 3 89 1 45 Br 2 2.6 4 89 3 -90

Rb Pd Br Br Br

data_RbPdBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.3 _cell_length_b 5.29 _cell_length_c 5.29 _cell_angle_alpha 90.04 _cell_angle_beta 89.98 _cell_angle_gamma 90.01 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPdBr3 _chemical_formula_sum 'Rb1 Pd1 Br3' _cell_volume 148.25 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.0 0.0 0.99 1.0 Pd Pd1 1 0.5 0.5 0.48 1.0 Br Br2 1 1.0 0.5 0.49 1.0 Br Br3 1 0.5 0.5 0.99 1.0 Br Br4 1 0.5 1.0 0.49 1.0

Rb Pd Br Br Br 0 4 - - o 0 4 - - + 0 4 o - o 0 4 o - + 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - - o 0 2 - - + 0 2 - o o 0 2 - o + 1 4 o - o 1 4 o o o 1 2 - o o 1 2 o o o 1 3 o o - 1 3 o o o

data_RbPdBr3 _symmetry_space_group_name_H-M Pm _cell_length_a 5.29 _cell_length_b 5.3 _cell_length_c 5.29 _cell_angle_alpha 90.0 _cell_angle_beta 90.04 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 6 _chemical_formula_structural RbPdBr3 _chemical_formula_sum 'Rb1 Pd1 Br3' _cell_volume 148.25 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 'z+1/136, -y, x+135/136' 3 'x, -y, z' 4 'z+1/136, y, x+135/136' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.01 0.0 1.0 1.0 Pd Pd1 1 0.52 0.5 0.5 1.0 Br Br2 2 0.01 0.5 0.5 1.0 Br Br3 1 0.51 0.0 0.5 1.0

P1 Pd (1a) Br[Pd](Br)(Br)(Br)(Br)Br Br (1a) Br[Pd].[Pd] Br (1a) Br[Pd].[Pd] Br (1a) Br[Pd].[Rb].[Pd] Rb (1a) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]

Br3PdRb

Rb Rb Ca Ca Cl Cl Cl Cl Cl Cl 7.62 7.62 7.62 60 60 60

7.6 7.6 7.6 60 60 60 Rb 0.27 0.27 0.27 Rb 0.77 0.77 0.77 Ca 0.01 0.01 0.01 Ca 0.51 0.51 0.51 Cl 0.25 0.82 0.69 Cl 0.82 0.69 0.25 Cl 0.69 0.25 0.82 Cl 0.19 0.32 0.75 Cl 0.75 0.19 0.32 Cl 0.32 0.75 0.19

mb-mp-gap-106097

Rb Rb 1 9.3 Ca 1 4.9 2 180 Ca 1 4.4 2 0 3 0 Cl 4 2.7 2 57 1 -130 Cl 4 2.7 5 93 2 -47 Cl 4 2.7 5 93 6 93 Cl 4 2.8 1 54 5 60 Cl 4 2.8 1 54 7 60 Cl 4 2.8 1 54 6 60

Rb Rb Ca Ca Cl Cl Cl Cl Cl Cl

data_RbCaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62 _cell_length_b 7.62 _cell_length_c 7.62 _cell_angle_alpha 60.23 _cell_angle_beta 60.23 _cell_angle_gamma 60.23 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaCl3 _chemical_formula_sum 'Rb2 Ca2 Cl6' _cell_volume 314.49 _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 1 0.27 0.27 0.27 1.0 Rb Rb1 1 0.77 0.77 0.77 1.0 Ca Ca2 1 0.01 0.01 0.01 1.0 Ca Ca3 1 0.51 0.51 0.51 1.0 Cl Cl4 1 0.25 0.82 0.69 1.0 Cl Cl5 1 0.82 0.69 0.25 1.0 Cl Cl6 1 0.69 0.25 0.82 1.0 Cl Cl7 1 0.19 0.32 0.75 1.0 Cl Cl8 1 0.75 0.19 0.32 1.0 Cl Cl9 1 0.32 0.75 0.19 1.0

Rb Rb Ca Ca Cl Cl Cl Cl Cl Cl 0 9 o - o 0 9 o o o 0 8 - o o 0 8 o o o 0 4 o - o 0 7 o o - 0 7 o o o 0 5 - o o 0 6 o o - 1 6 o o o 1 6 o + o 1 9 o o + 1 4 o o o 1 4 + o o 1 7 + o o 1 5 o o o 1 5 o o + 1 8 o + o 2 5 - - o 2 6 - o - 2 8 - o o 2 4 o - - 2 9 o - o 2 7 o o - 3 7 o o o 3 9 o o o 3 4 o o o 3 8 o o o 3 6 o o o 3 5 o o o

data_RbCaCl3 _symmetry_space_group_name_H-M R3c _cell_length_a 7.65 _cell_length_b 7.65 _cell_length_c 18.63 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _symmetry_Int_Tables_number 161 _chemical_formula_structural RbCaCl3 _chemical_formula_sum 'Rb6 Ca6 Cl18' _cell_volume 943.46 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y, x-y, z' 3 '-x+y, -x, z' 4 '-y, -x, z+1/2' 5 '-x+y, y, z+1/2' 6 'x, x-y, z+1/2' 7 'x+2/3, y+1/3, z+1/3' 8 '-y+2/3, x-y+1/3, z+1/3' 9 '-x+y+2/3, -x+1/3, z+1/3' 10 '-y+2/3, -x+1/3, z+5/6' 11 '-x+y+2/3, y+1/3, z+5/6' 12 'x+2/3, x-y+1/3, z+5/6' 13 'x+1/3, y+2/3, z+2/3' 14 '-y+1/3, x-y+2/3, z+2/3' 15 '-x+y+1/3, -x+2/3, z+2/3' 16 '-y+1/3, -x+2/3, z+1/6' 17 '-x+y+1/3, y+2/3, z+1/6' 18 'x+1/3, x-y+2/3, z+1/6' loop_ _atom_site_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 6 0.0 0.0 0.27 1.0 Ca Ca1 6 0.0 0.0 0.01 1.0 Cl Cl2 18 0.1 0.34 0.08 1.0

R3c Ca (2a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl] Rb (2a) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl] Cl (6b) Cl[Ca].[Ca][Rb].[Rb]

Ca2Cl6Rb2

Cs Ag Br Br Br 5.49 5.5 5.49 89 89 89

5.5 5.5 5.5 89 89 89 Cs 0.99 0.00 0.00 Ag 0.48 0.50 0.50 Br 0.49 1.00 0.49 Br 0.98 0.50 0.50 Br 0.49 0.50 1.00

mb-mp-gap-106098

Cs Ag 1 4.8 Br 2 2.7 1 125 Br 2 2.7 3 89 1 45 Br 2 2.7 4 89 3 -90

Cs Ag Br Br Br

data_CsAgBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49 _cell_length_b 5.5 _cell_length_c 5.49 _cell_angle_alpha 89.97 _cell_angle_beta 89.95 _cell_angle_gamma 89.95 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgBr3 _chemical_formula_sum 'Cs1 Ag1 Br3' _cell_volume 165.99 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99 0.0 0.0 1.0 Ag Ag1 1 0.48 0.5 0.5 1.0 Br Br2 1 0.49 1.0 0.49 1.0 Br Br3 1 0.98 0.5 0.5 1.0 Br Br4 1 0.49 0.5 1.0 1.0

Cs Ag Br Br Br 0 4 o - - 0 4 o o - 0 4 + - - 0 4 + o - 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 2 o - - 0 2 o - o 0 2 + - - 0 2 + - o 1 3 - o o 1 3 o o o 1 4 o o - 1 4 o o o 1 2 o - o 1 2 o o o

data_CsAgBr3 _symmetry_space_group_name_H-M Pm _cell_length_a 5.49 _cell_length_b 5.5 _cell_length_c 5.49 _cell_angle_alpha 90.0 _cell_angle_beta 90.05 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 6 _chemical_formula_structural CsAgBr3 _chemical_formula_sum 'Cs1 Ag1 Br3' _cell_volume 165.99 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-z+6/805, -y, -x+6/805' 3 'x, -y, z' 4 '-z+6/805, y, -x+6/805' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.0 0.0 0.01 1.0 Ag Ag1 1 0.5 0.5 0.52 1.0 Br Br2 2 0.5 0.5 0.02 1.0 Br Br3 1 0.49 0.0 0.51 1.0

P1 Ag (1a) Br[Ag](Br)(Br)(Br)(Br)Br Br (1a) Br[Ag].[Ag].[Cs] Br (1a) Br[Ag].[Ag].[Cs] Br (1a) Br[Ag].[Ag].[Cs] Cs (1a) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]

AgBr3Cs

Mg Mg Cr Cr Cr Cr S S S S S S S S 7.21 7.21 7.21 60 60 60

7.2 7.2 7.2 60 59 60 Mg 0.87 0.88 0.88 Mg 0.13 0.12 0.12 Cr 0.50 0.50 0.50 Cr 0.50 0.50 1.00 Cr 1.00 0.50 0.50 Cr 0.50 1.00 0.50 S 0.74 0.74 0.74 S 0.26 0.26 0.71 S 0.26 0.71 0.26 S 0.71 0.26 0.26 S 0.74 0.29 0.74 S 0.29 0.74 0.74 S 0.26 0.26 0.26 S 0.74 0.74 0.29

mb-mp-gap-106113

Mg Mg 1 13.3 Cr 2 6.6 1 0 Cr 3 3.6 1 35 2 30 Cr 4 3.6 3 60 1 -35 Cr 3 3.6 4 60 5 -71 S 5 2.4 6 42 4 -50 S 3 2.4 4 95 2 0 S 3 2.4 8 83 6 -89 S 3 2.4 8 83 9 -84 S 5 2.4 4 42 3 -50 S 6 2.4 3 42 4 -50 S 2 2.4 8 20 9 32 S 5 2.4 3 42 6 -50

Mg Mg Cr Cr Cr Cr S S S S S S S S

data_Mg(CrS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21 _cell_length_b 7.21 _cell_length_c 7.21 _cell_angle_alpha 60.0 _cell_angle_beta 60.0 _cell_angle_gamma 60.0 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(CrS2)2 _chemical_formula_sum 'Mg2 Cr4 S8' _cell_volume 265.53 _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 1 0.87 0.88 0.88 1.0 Mg Mg1 1 0.13 0.12 0.12 1.0 Cr Cr2 1 0.5 0.5 0.5 1.0 Cr Cr3 1 0.5 0.5 1.0 1.0 Cr Cr4 1 1.0 0.5 0.5 1.0 Cr Cr5 1 0.5 1.0 0.5 1.0 S S6 1 0.74 0.74 0.74 1.0 S S7 1 0.26 0.26 0.71 1.0 S S8 1 0.26 0.71 0.26 1.0 S S9 1 0.71 0.26 0.26 1.0 S S10 1 0.74 0.29 0.74 1.0 S S11 1 0.29 0.74 0.74 1.0 S S12 1 0.26 0.26 0.26 1.0 S S13 1 0.74 0.74 0.29 1.0

Mg Mg Cr Cr Cr Cr S S S S S S S S 0 6 o o o 0 13 o o + 0 11 + o o 0 10 o + o 1 8 o - o 1 9 - o o 1 7 o o - 1 12 o o o 2 7 o o o 2 8 o o o 2 11 o o o 2 9 o o o 2 10 o o o 2 13 o o o 3 12 o o + 3 11 o o o 3 8 o o + 3 10 o o o 3 9 o o + 3 6 o o o 4 10 o o o 4 13 o o o 4 6 o o o 4 12 + o o 4 7 + o o 4 8 + o o 5 11 o o o 5 12 o + o 5 7 o + o 5 13 o o o 5 6 o o o 5 9 o + o

data_Mg(CrS2)2 _symmetry_space_group_name_H-M Fd-3m _cell_length_a 10.2 _cell_length_b 10.2 _cell_length_c 10.2 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _symmetry_Int_Tables_number 227 _chemical_formula_structural Mg(CrS2)2 _chemical_formula_sum 'Mg8 Cr16 S32' _cell_volume 1062.11 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-y+1/4, x+1/4, z+1/4' 3 '-x, -y+1/2, z+1/2' 4 'y+3/4, -x+1/4, z+3/4' 5 'x, -y, -z' 6 '-y+1/4, -x+3/4, -z+3/4' 7 '-x, y+1/2, -z+1/2' 8 'y+3/4, x+3/4, -z+1/4' 9 'z, x, y' 10 'z+1/4, -y+1/4, x+1/4' 11 'z+1/2, -x, -y+1/2' 12 'z+3/4, y+3/4, -x+1/4' 13 '-z, x, -y' 14 '-z+3/4, -y+1/4, -x+3/4' 15 '-z+1/2, -x, y+1/2' 16 '-z+1/4, y+3/4, x+3/4' 17 'y, z, x' 18 'x+1/4, z+1/4, -y+1/4' 19 '-y+1/2, z+1/2, -x' 20 '-x+1/4, z+3/4, y+3/4' 21 '-y, -z, x' 22 '-x+3/4, -z+3/4, -y+1/4' 23 'y+1/2, -z+1/2, -x' 24 'x+3/4, -z+1/4, y+3/4' 25 '-x+1/4, -y+1/4, -z+1/4' 26 'y, -x, -z' 27 'x+1/4, y+3/4, -z+3/4' 28 '-y+1/2, x, -z+1/2' 29 '-x+1/4, y+1/4, z+1/4' 30 'y, x+1/2, z+1/2' 31 'x+1/4, -y+3/4, z+3/4' 32 '-y+1/2, -x+1/2, z' 33 '-z+1/4, -x+1/4, -y+1/4' 34 '-z, y, -x' 35 '-z+3/4, x+1/4, y+3/4' 36 '-z+1/2, -y+1/2, x' 37 'z+1/4, -x+1/4, y+1/4' 38 'z+1/2, y, x+1/2' 39 'z+3/4, x+1/4, -y+3/4' 40 'z, -y+1/2, -x+1/2' 41 '-y+1/4, -z+1/4, -x+1/4' 42 '-x, -z, y' 43 'y+3/4, -z+3/4, x+1/4' 44 'x, -z+1/2, -y+1/2' 45 'y+1/4, z+1/4, -x+1/4' 46 'x+1/2, z+1/2, y' 47 '-y+3/4, z+3/4, x+1/4' 48 '-x+1/2, z, -y+1/2' 49 'x+1/2, y+1/2, z' 50 '-y+3/4, x+3/4, z+1/4' 51 '-x+1/2, -y, z+1/2' 52 'y+1/4, -x+3/4, z+3/4' 53 'x+1/2, -y+1/2, -z' 54 '-y+3/4, -x+1/4, -z+3/4' 55 '-x+1/2, y, -z+1/2' 56 'y+1/4, x+1/4, -z+1/4' 57 'z+1/2, x+1/2, y' 58 'z+3/4, -y+3/4, x+1/4' 59 'z, -x+1/2, -y+1/2' 60 'z+1/4, y+1/4, -x+1/4' 61 '-z+1/2, x+1/2, -y' 62 '-z+1/4, -y+3/4, -x+3/4' 63 '-z, -x+1/2, y+1/2' 64 '-z+3/4, y+1/4, x+3/4' 65 'y+1/2, z+1/2, x' 66 'x+3/4, z+3/4, -y+1/4' 67 '-y, z, -x' 68 '-x+3/4, z+1/4, y+3/4' 69 '-y+1/2, -z+1/2, x' 70 '-x+1/4, -z+1/4, -y+1/4' 71 'y, -z, -x' 72 'x+1/4, -z+3/4, y+3/4' 73 '-x+3/4, -y+3/4, -z+1/4' 74 'y+1/2, -x+1/2, -z' 75 'x+3/4, y+1/4, -z+3/4' 76 '-y, x+1/2, -z+1/2' 77 '-x+3/4, y+3/4, z+1/4' 78 'y+1/2, x, z+1/2' 79 'x+3/4, -y+1/4, z+3/4' 80 '-y, -x, z' 81 '-z+3/4, -x+3/4, -y+1/4' 82 '-z+1/2, y+1/2, -x' 83 '-z+1/4, x+3/4, y+3/4' 84 '-z, -y, x' 85 'z+3/4, -x+3/4, y+1/4' 86 'z, y+1/2, x+1/2' 87 'z+1/4, x+3/4, -y+3/4' 88 'z+1/2, -y, -x+1/2' 89 '-y+3/4, -z+3/4, -x+1/4' 90 '-x+1/2, -z+1/2, y' 91 'y+1/4, -z+1/4, x+1/4' 92 'x+1/2, -z, -y+1/2' 93 'y+3/4, z+3/4, -x+1/4' 94 'x, z, y' 95 '-y+1/4, z+1/4, x+1/4' 96 '-x, z+1/2, -y+1/2' 97 'x+1/2, y, z+1/2' 98 '-y+3/4, x+1/4, z+3/4' 99 '-x+1/2, -y+1/2, z' 100 'y+1/4, -x+1/4, z+1/4' 101 'x+1/2, -y, -z+1/2' 102 '-y+3/4, -x+3/4, -z+1/4' 103 '-x+1/2, y+1/2, -z' 104 'y+1/4, x+3/4, -z+3/4' 105 'z+1/2, x, y+1/2' 106 'z+3/4, -y+1/4, x+3/4' 107 'z, -x, -y' 108 'z+1/4, y+3/4, -x+3/4' 109 '-z+1/2, x, -y+1/2' 110 '-z+1/4, -y+1/4, -x+1/4' 111 '-z, -x, y' 112 '-z+3/4, y+3/4, x+1/4' 113 'y+1/2, z, x+1/2' 114 'x+3/4, z+1/4, -y+3/4' 115 '-y, z+1/2, -x+1/2' 116 '-x+3/4, z+3/4, y+1/4' 117 '-y+1/2, -z, x+1/2' 118 '-x+1/4, -z+3/4, -y+3/4' 119 'y, -z+1/2, -x+1/2' 120 'x+1/4, -z+1/4, y+1/4' 121 '-x+3/4, -y+1/4, -z+3/4' 122 'y+1/2, -x, -z+1/2' 123 'x+3/4, y+3/4, -z+1/4' 124 '-y, x, -z' 125 '-x+3/4, y+1/4, z+3/4' 126 'y+1/2, x+1/2, z' 127 'x+3/4, -y+3/4, z+1/4' 128 '-y, -x+1/2, z+1/2' 129 '-z+3/4, -x+1/4, -y+3/4' 130 '-z+1/2, y, -x+1/2' 131 '-z+1/4, x+1/4, y+1/4' 132 '-z, -y+1/2, x+1/2' 133 'z+3/4, -x+1/4, y+3/4' 134 'z, y, x' 135 'z+1/4, x+1/4, -y+1/4' 136 'z+1/2, -y+1/2, -x' 137 '-y+3/4, -z+1/4, -x+3/4' 138 '-x+1/2, -z, y+1/2' 139 'y+1/4, -z+3/4, x+3/4' 140 'x+1/2, -z+1/2, -y' 141 'y+3/4, z+1/4, -x+3/4' 142 'x, z+1/2, y+1/2' 143 '-y+1/4, z+3/4, x+3/4' 144 '-x, z, -y' 145 'x, y+1/2, z+1/2' 146 '-y+1/4, x+3/4, z+3/4' 147 '-x, -y, z' 148 'y+3/4, -x+3/4, z+1/4' 149 'x, -y+1/2, -z+1/2' 150 '-y+1/4, -x+1/4, -z+1/4' 151 '-x, y, -z' 152 'y+3/4, x+1/4, -z+3/4' 153 'z, x+1/2, y+1/2' 154 'z+1/4, -y+3/4, x+3/4' 155 'z+1/2, -x+1/2, -y' 156 'z+3/4, y+1/4, -x+3/4' 157 '-z, x+1/2, -y+1/2' 158 '-z+3/4, -y+3/4, -x+1/4' 159 '-z+1/2, -x+1/2, y' 160 '-z+1/4, y+1/4, x+1/4' 161 'y, z+1/2, x+1/2' 162 'x+1/4, z+3/4, -y+3/4' 163 '-y+1/2, z, -x+1/2' 164 '-x+1/4, z+1/4, y+1/4' 165 '-y, -z+1/2, x+1/2' 166 '-x+3/4, -z+1/4, -y+3/4' 167 'y+1/2, -z, -x+1/2' 168 'x+3/4, -z+3/4, y+1/4' 169 '-x+1/4, -y+3/4, -z+3/4' 170 'y, -x+1/2, -z+1/2' 171 'x+1/4, y+1/4, -z+1/4' 172 '-y+1/2, x+1/2, -z' 173 '-x+1/4, y+3/4, z+3/4' 174 'y, x, z' 175 'x+1/4, -y+1/4, z+1/4' 176 '-y+1/2, -x, z+1/2' 177 '-z+1/4, -x+3/4, -y+3/4' 178 '-z, y+1/2, -x+1/2' 179 '-z+3/4, x+3/4, y+1/4' 180 '-z+1/2, -y, x+1/2' 181 'z+1/4, -x+3/4, y+3/4' 182 'z+1/2, y+1/2, x' 183 'z+3/4, x+3/4, -y+1/4' 184 'z, -y, -x' 185 '-y+1/4, -z+3/4, -x+3/4' 186 '-x, -z+1/2, y+1/2' 187 'y+3/4, -z+1/4, x+3/4' 188 'x, -z, -y' 189 'y+1/4, z+3/4, -x+3/4' 190 'x+1/2, z, y+1/2' 191 '-y+3/4, z+1/4, x+3/4' 192 '-x+1/2, z+1/2, -y' loop_ _atom_site_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 0.0 0.0 0.5 1.0 Cr Cr1 16 0.12 0.12 0.12 1.0 S S2 32 0.11 0.11 0.89 1.0

Fd-3m Mg (2b) [S][Mg][S].[S].[S] Cr (4c) [S][Cr]([S])([S])([S])([S])[S] S (8e) [Mg]S([Cr])([Cr])[Cr]

Cr4Mg2S8