data_Zn2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   137.91
_cell_angle_beta   137.91
_cell_angle_gamma   61.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2ReCl
_chemical_formula_sum   'Zn2 Re1 Cl1'
_cell_volume   61.41
_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
  Zn  Zn2  1  0.0  0.86  0.23  1.0
  Zn  Zn3  1  0.86  0.0  0.23  1.0
  Re  Re1  1  0.0  0.0  0.45  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zn2ReCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   120.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2ReCl
_chemical_formula_sum   'Zn4 Re2 Cl2'
_cell_volume   122.82
_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
  Zn  Zn0  4  0.07  0.07  0.37  1.0
  Re  Re1  2  0.0  0.0  0.45  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Zn Zn Re Cl
Zn Zn Re Cl 0 2 o + o 0 1 - + o 0 3 o + o 1 2 + o o 1 3 + o o 