data_InReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.66
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   102.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InReCl2
_chemical_formula_sum   'In1 Re1 Cl2'
_cell_volume   98.92
_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  0.4  0.0  0.93  1.0
  Re  Re3  1  0.29  0.83  0.21  1.0
  Cl  Cl0  1  0.18  0.0  0.64  1.0
  Cl  Cl1  1  0.51  0.83  0.65  1.0

data_InReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.89
_cell_length_c   7.12
_cell_angle_alpha   102.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InReCl2
_chemical_formula_sum   'In1 Re1 Cl2'
_cell_volume   98.92
_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  0.0  0.6  0.07  1.0
  Re  Re1  1  0.17  0.71  0.79  1.0
  Cl  Cl2  1  0.0  0.82  0.36  1.0
  Cl  Cl3  1  0.17  0.49  0.35  1.0

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