data_Cu3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   117.31
_cell_angle_beta   117.31
_cell_angle_gamma   117.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Re
_chemical_formula_sum   'Cu3 Re1'
_cell_volume   51.98
_cell_formula_units_Z   1
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  0.13  0.77  0.83  1.0
  Cu  Cu1  1  0.0  0.46  0.83  1.0
  Cu  Cu2  1  0.87  0.77  0.83  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0

data_Cu3Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   117.31
_cell_angle_beta   99.54
_cell_angle_gamma   99.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Re
_chemical_formula_sum   'Cu3 Re1'
_cell_volume   51.98
_cell_formula_units_Z   1
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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.83  0.7  0.06  1.0
  Cu  Cu2  1  0.83  0.83  0.37  1.0
  Cu  Cu3  1  0.83  0.96  0.06  1.0

Cu Cu Cu Re
Cu Cu Cu Re 0 2 - o o 0 1 o o o 2 3 + + + 