data_MnRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRe4
_chemical_formula_sum   'Mn4 Re16'
_cell_volume   319.7
_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
  Mn  Mn0  1  0.11  0.89  0.89  1.0
  Mn  Mn1  1  0.42  0.42  0.42  1.0
  Mn  Mn2  1  0.89  0.89  0.11  1.0
  Mn  Mn3  1  0.89  0.11  0.89  1.0
  Re  Re4  1  0.46  0.54  0.54  1.0
  Re  Re5  1  0.77  0.77  0.77  1.0
  Re  Re6  1  0.54  0.54  0.46  1.0
  Re  Re7  1  0.54  0.46  0.54  1.0
  Re  Re8  1  0.0  0.0  0.85  1.0
  Re  Re9  1  0.0  0.0  0.77  1.0
  Re  Re10  1  0.0  0.85  0.0  1.0
  Re  Re11  1  0.0  0.77  0.0  1.0
  Re  Re12  1  0.77  0.0  0.0  1.0
  Re  Re13  1  0.85  0.0  0.0  1.0
  Re  Re14  1  0.0  0.31  0.15  1.0
  Re  Re15  1  0.31  0.0  0.15  1.0
  Re  Re16  1  0.31  0.15  0.0  1.0
  Re  Re17  1  0.0  0.15  0.31  1.0
  Re  Re18  1  0.15  0.31  0.0  1.0
  Re  Re19  1  0.15  0.0  0.31  1.0

data_MnRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.18
_cell_length_b   12.18
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnRe4
_chemical_formula_sum   'Mn12 Re48'
_cell_volume   959.09
_cell_formula_units_Z   12
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+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+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  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+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+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
  Mn  Mn0  9  0.15  0.07  0.96  1.0
  Mn  Mn1  3  0.0  0.0  0.42  1.0
  Re  Re2  18  0.0  0.15  0.15  1.0
  Re  Re3  9  0.03  0.05  0.51  1.0
  Re  Re4  9  0.05  0.1  0.95  1.0
  Re  Re5  9  0.08  0.15  0.92  1.0
  Re  Re6  3  0.0  0.0  0.77  1.0

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