data_InReBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53
_cell_length_b   10.53
_cell_length_c   10.53
_cell_angle_alpha   18.28
_cell_angle_beta   18.28
_cell_angle_gamma   18.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InReBr2
_chemical_formula_sum   'In1 Re1 Br2'
_cell_volume   100.16
_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
  In  In2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.52  1.0
  Br  Br0  1  0.0  0.0  0.94  1.0
  Br  Br1  1  0.0  0.0  0.1  1.0

data_InReBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   3.34
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InReBr2
_chemical_formula_sum   'In2 Re2 Br4'
_cell_volume   200.31
_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
  In  In0  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.48  1.0
  Br  Br2  2  0.0  0.0  0.06  1.0
  Br  Br3  2  0.0  0.0  0.9  1.0

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