data_ReBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.57
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBr2Cl
_chemical_formula_sum   'Re1 Br2 Cl1'
_cell_volume   102.67
_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  0.66  0.29  0.0  1.0
  Br  Br0  1  0.66  0.0  0.38  1.0
  Br  Br1  1  0.0  0.29  0.38  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ReBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.57
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBr2Cl
_chemical_formula_sum   'Re1 Br2 Cl1'
_cell_volume   102.67
_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  0.66  0.29  -0.0  1.0
  Br  Br1  1  0.0  0.29  0.38  1.0
  Br  Br2  1  0.66  0.0  0.38  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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