data_ScRe22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.07
_cell_length_b   10.07
_cell_length_c   10.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe22
_chemical_formula_sum   'Sc2 Re44'
_cell_volume   721.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sc  Sc44  1  0.56  0.56  0.56  1.0
  Sc  Sc45  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.91  0.76  0.48  1.0
  Re  Re1  1  0.91  0.48  0.76  1.0
  Re  Re2  1  0.33  0.48  0.48  1.0
  Re  Re3  1  0.33  0.76  0.76  1.0
  Re  Re4  1  0.48  0.33  0.48  1.0
  Re  Re5  1  0.76  0.33  0.76  1.0
  Re  Re6  1  0.48  0.91  0.76  1.0
  Re  Re7  1  0.76  0.91  0.48  1.0
  Re  Re8  1  0.48  0.76  0.91  1.0
  Re  Re9  1  0.76  0.48  0.91  1.0
  Re  Re10  1  0.76  0.76  0.33  1.0
  Re  Re11  1  0.48  0.48  0.33  1.0
  Re  Re12  1  0.77  0.2  0.04  1.0
  Re  Re13  1  0.77  0.04  0.2  1.0
  Re  Re14  1  0.47  0.2  0.2  1.0
  Re  Re15  1  0.47  0.04  0.04  1.0
  Re  Re16  1  0.2  0.2  0.47  1.0
  Re  Re17  1  0.04  0.04  0.47  1.0
  Re  Re18  1  0.2  0.04  0.77  1.0
  Re  Re19  1  0.04  0.2  0.77  1.0
  Re  Re20  1  0.2  0.77  0.04  1.0
  Re  Re21  1  0.04  0.77  0.2  1.0
  Re  Re22  1  0.04  0.47  0.04  1.0
  Re  Re23  1  0.2  0.47  0.2  1.0
  Re  Re24  1  0.68  0.71  0.68  1.0
  Re  Re25  1  0.68  0.65  0.68  1.0
  Re  Re26  1  0.68  0.68  0.65  1.0
  Re  Re27  1  0.68  0.68  0.71  1.0
  Re  Re28  1  0.65  0.68  0.68  1.0
  Re  Re29  1  0.71  0.68  0.68  1.0
  Re  Re30  1  0.12  0.12  0.09  1.0
  Re  Re31  1  0.12  0.12  0.15  1.0
  Re  Re32  1  0.12  0.15  0.12  1.0
  Re  Re33  1  0.12  0.09  0.12  1.0
  Re  Re34  1  0.15  0.12  0.12  1.0
  Re  Re35  1  0.09  0.12  0.12  1.0
  Re  Re36  1  0.34  0.78  0.34  1.0
  Re  Re37  1  0.34  0.34  0.78  1.0
  Re  Re38  1  0.78  0.34  0.34  1.0
  Re  Re39  1  0.78  0.78  0.78  1.0
  Re  Re40  1  0.34  0.9  0.34  1.0
  Re  Re41  1  0.34  0.34  0.9  1.0
  Re  Re42  1  0.9  0.34  0.34  1.0
  Re  Re43  1  0.9  0.9  0.9  1.0

data_ScRe22
_symmetry_space_group_name_H-M   R3m
_cell_length_a   10.07
_cell_length_b   10.07
_cell_length_c   24.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScRe22
_chemical_formula_sum   'Sc6 Re132'
_cell_volume   2163.87
_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'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.44  1.0
  Re  Re2  18  0.14  0.43  0.67  1.0
  Re  Re3  18  0.14  0.43  0.95  1.0
  Re  Re4  9  0.01  0.02  0.87  1.0
  Re  Re5  9  0.01  0.02  0.31  1.0
  Re  Re6  9  0.02  0.01  0.89  1.0
  Re  Re7  9  0.02  0.01  0.33  1.0
  Re  Re8  9  0.04  0.52  0.18  1.0
  Re  Re9  9  0.05  0.52  0.48  1.0
  Re  Re10  9  0.09  0.18  0.71  1.0
  Re  Re11  9  0.1  0.05  0.57  1.0
  Re  Re12  9  0.19  0.37  0.48  1.0
  Re  Re13  9  0.19  0.38  0.05  1.0
  Re  Re14  3  0.0  0.0  0.1  1.0
  Re  Re15  3  0.0  0.0  0.22  1.0

Sc Sc Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re
Sc Sc Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re Re 0 13 o o o 0 6 o o o 0 4 o o o 0 43 o o o 0 39 o o o 0 42 o o o 0 38 o o o 0 5 o o o 0 44 o o o 0 40 o o o 0 7 o o o 0 12 o o o 0 31 o o o 0 30 o o o 0 29 o o o 0 28 o o o 0 27 o o o 0 26 o o o 1 45 - - - 1 23 o - o 1 15 - o o 1 14 - o o 1 22 o - o 1 21 o o - 1 20 o o - 2 9 o o o 2 12 o o o 2 41 o o o 3 11 o o o 3 7 o o o 3 41 o o o 4 6 o o o 4 13 o o o 5 20 o + o 5 22 o o + 5 30 o o o 5 29 o o o 5 28 o o o 5 27 o o o 5 26 o o o 5 10 o o o 5 8 o o o 5 45 - o o 6 13 o o o 7 14 o o + 7 21 + o o 7 31 o o o 7 30 o o o 7 29 o o o 7 28 o o o 7 27 o o o 7 11 o o o 7 45 o - o 8 10 o o o 8 41 o o o 9 12 o o o 9 41 o o o 10 41 o o o 11 41 o o o 12 31 o o o 12 30 o o o 12 28 o o o 12 27 o o o 12 26 o o o 12 23 + o o 12 15 o + o 12 45 o o - 14 15 o o o 14 16 o o o 14 45 o - - 15 16 o o o 15 45 o - - 16 17 o o o 16 25 o o o 16 18 o o o 17 42 o - o 17 38 o - o 17 37 o o o 17 36 o o o 17 35 o o o 17 34 o o o 17 33 o o o 17 32 o o o 17 43 o o - 17 39 o o - 17 45 o - - 18 19 o o o 18 20 o o o 18 21 o o o 18 25 o o o 19 44 - o o 19 40 - o o 19 42 o - o 19 38 o - o 19 37 o o o 19 36 o o o 19 35 o o o 19 34 o o o 19 33 o o o 19 32 o o o 19 45 - - o 20 21 o o o 20 45 - - o 21 45 - - o 22 23 o o o 22 25 o o o 22 45 - o - 23 25 o o o 23 45 - o - 24 37 o o o 24 36 o o o 24 35 o o o 24 34 o o o 24 33 o o o 24 32 o o o 24 44 - o o 24 40 - o o 24 43 o o - 24 39 o o - 24 25 o o o 24 45 - o - 26 29 o o o 26 31 o o o 26 41 o o o 27 30 o o o 27 28 o o o 27 41 o o o 28 30 o o o 28 41 o o o 29 31 o o o 29 41 o o o 30 41 o o o 31 41 o o o 32 35 o o o 32 37 o o o 33 36 o o o 33 34 o o o 34 36 o o o 35 37 o o o 38 42 o o o 39 43 o o o 40 44 o o o 41 45 o o o 