data_InBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.03
_cell_angle_alpha   112.93
_cell_angle_beta   112.93
_cell_angle_gamma   96.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBrCl2
_chemical_formula_sum   'In1 Br1 Cl2'
_cell_volume   119.74
_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  0.63  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.35  0.02  0.04  1.0
  Cl  Cl2  1  0.35  0.98  0.04  1.0

data_InBrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   96.19
_cell_angle_beta   112.93
_cell_angle_gamma   112.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InBrCl2
_chemical_formula_sum   'In1 Br1 Cl2'
_cell_volume   119.74
_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  0.63  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.04  0.35  0.98  1.0
  Cl  Cl3  1  0.04  0.35  0.02  1.0

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