data_InBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.24
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBr2Cl
_chemical_formula_sum   'In1 Br2 Cl1'
_cell_volume   140.49
_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  In3  1  0.0  0.0  0.65  1.0
  Br  Br0  1  0.53  0.62  0.99  1.0
  Br  Br1  1  0.53  0.62  0.31  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_InBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.24
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBr2Cl
_chemical_formula_sum   'In1 Br2 Cl1'
_cell_volume   140.49
_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  0.0  0.65  1.0
  Br  Br1  1  0.53  0.62  0.31  1.0
  Br  Br2  1  0.53  0.62  0.99  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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