data_ReBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   154.79
_cell_angle_beta   138.15
_cell_angle_gamma   49.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBrCl2
_chemical_formula_sum   'Re1 Br1 Cl2'
_cell_volume   95.07
_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  Re3  1  0.0  0.0  0.31  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.48  0.91  1.0
  Cl  Cl2  1  0.52  0.0  0.41  1.0

data_ReBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.96
_cell_length_c   6.95
_cell_angle_alpha   110.93
_cell_angle_beta   102.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBrCl2
_chemical_formula_sum   'Re1 Br1 Cl2'
_cell_volume   95.07
_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  0.31  0.31  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.41  0.89  1.0
  Cl  Cl3  1  0.52  0.42  0.42  1.0

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