data_CuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   3.88
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe2
_chemical_formula_sum   'Cu4 Re8'
_cell_volume   171.03
_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  0.66  0.97  0.49  1.0
  Cu  Cu1  1  0.04  0.91  0.41  1.0
  Cu  Cu2  1  0.36  0.97  0.75  1.0
  Cu  Cu3  1  0.74  0.91  0.67  1.0
  Re  Re4  1  0.58  0.97  0.18  1.0
  Re  Re5  1  0.68  0.97  0.79  1.0
  Re  Re6  1  0.02  0.91  0.72  1.0
  Re  Re7  1  0.12  0.91  0.26  1.0
  Re  Re8  1  0.28  0.97  0.9  1.0
  Re  Re9  1  0.38  0.97  0.44  1.0
  Re  Re10  1  0.72  0.91  0.36  1.0
  Re  Re11  1  0.82  0.91  0.98  1.0

data_CuRe2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.88
_cell_length_b   5.4
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRe2
_chemical_formula_sum   'Cu4 Re8'
_cell_volume   171.03
_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  0.03  0.58  0.32  1.0
  Cu  Cu1  2  0.03  0.66  0.17  1.0
  Re  Re2  2  0.03  0.68  0.86  1.0
  Re  Re3  2  0.03  0.88  0.6  1.0
  Cu  Cu4  2  0.03  0.96  0.91  1.0
  Re  Re5  2  0.03  0.98  0.22  1.0

Cu Cu Cu Cu Re Re Re Re Re Re Re Re
Cu Cu Cu Cu Re Re Re Re Re Re Re Re 0 10 o o o 0 9 o o o 1 7 o o o 1 9 o o o 2 8 o o o 2 6 o o o 3 5 o o o 3 6 + o o 4 11 o o - 4 10 o o o 5 11 o o o 