data_BaReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaReCl2
_chemical_formula_sum   'Ba1 Re1 Cl2'
_cell_volume   112.87
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.56  0.56  0.0  1.0
  Cl  Cl1  1  0.0  0.56  0.15  1.0
  Cl  Cl2  1  0.56  0.0  0.15  1.0

data_BaReCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaReCl2
_chemical_formula_sum   'Ba2 Re2 Cl4'
_cell_volume   225.75
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.06  0.5  0.0  1.0
  Cl  Cl2  4  0.28  0.28  0.15  1.0

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