data_Cu2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2ReCl
_chemical_formula_sum   'Cu2 Re1 Cl1'
_cell_volume   58.51
_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  Cu1  1  0.4  0.0  0.45  1.0
  Cu  Cu2  1  0.0  0.0  0.44  1.0
  Re  Re3  1  0.4  0.0  0.27  1.0
  Cl  Cl0  1  0.0  0.0  0.17  1.0

data_Cu2ReCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.82
_cell_length_b   4.86
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2ReCl
_chemical_formula_sum   'Cu4 Re2 Cl2'
_cell_volume   117.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.56  1.0
  Cu  Cu1  2  0.1  0.5  0.55  1.0
  Re  Re2  2  0.1  0.5  0.73  1.0
  Cl  Cl3  2  0.0  0.0  0.83  1.0

Cu Cu Re Cl
Cu Cu Re Cl 0 1 o o o 0 2 o o o 2 3 o o o 