data_CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.25
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe
_chemical_formula_sum   'Cu4 Re4'
_cell_volume   106.6
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cu  Cu0  1  0.39  0.06  0.63  1.0
  Cu  Cu1  1  0.97  0.19  0.29  1.0
  Cu  Cu2  1  0.75  0.06  0.03  1.0
  Cu  Cu3  1  0.33  0.19  0.69  1.0
  Re  Re4  1  0.38  0.06  0.3  1.0
  Re  Re5  1  0.98  0.19  0.64  1.0
  Re  Re6  1  0.74  0.06  0.68  1.0
  Re  Re7  1  0.35  0.19  0.02  1.0

data_CuRe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.25
_cell_length_b   4.72
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRe
_chemical_formula_sum   'Cu4 Re4'
_cell_volume   106.6
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Re  Re0  2  0.44  0.52  0.64  1.0
  Cu  Cu1  2  0.44  0.53  0.97  1.0
  Re  Re2  2  0.44  0.88  0.02  1.0
  Cu  Cu3  2  0.44  0.89  0.37  1.0

Cu Cu Cu Cu Re Re Re Re
Cu Cu Cu Cu Re Re Re Re 0 3 o o o 0 4 o o o 1 2 o o o 1 4 + o o 1 5 o o o 2 7 o o o 2 6 o o - 3 7 o o + 4 7 o o o 5 6 o o o 