data_CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   136.97
_cell_angle_beta   128.76
_cell_angle_gamma   69.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRe
_chemical_formula_sum   'Cu2 Re2'
_cell_volume   53.59
_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
  Cu  Cu0  1  0.0  0.01  0.9  1.0
  Cu  Cu1  1  0.72  0.01  0.95  1.0
  Re  Re2  1  0.0  0.01  0.95  1.0
  Re  Re3  1  0.72  0.01  0.9  1.0

data_CuRe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.43
_cell_length_b   4.05
_cell_length_c   4.68
_cell_angle_alpha   115.62
_cell_angle_beta   111.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuRe
_chemical_formula_sum   'Cu2 Re2'
_cell_volume   53.59
_cell_formula_units_Z   2
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
  Cu  Cu0  2  0.33  0.97  0.33  1.0
  Re  Re1  2  0.38  0.02  0.38  1.0

Cu Cu Re Re