data_In2ReBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.65
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReBr
_chemical_formula_sum   'In2 Re1 Br1'
_cell_volume   89.61
_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  In1  1  0.72  0.83  0.92  1.0
  In  In2  1  0.72  0.83  0.21  1.0
  Re  Re3  1  0.0  0.0  0.56  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_In2ReBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.65
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2ReBr
_chemical_formula_sum   'In2 Re1 Br1'
_cell_volume   89.61
_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  In0  1  0.72  0.83  0.21  1.0
  In  In1  1  0.72  0.83  0.92  1.0
  Re  Re2  1  0.0  0.0  0.56  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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