data_TiIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   5.49
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   96.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Br
_chemical_formula_sum   'Ti1 In2 Br1'
_cell_volume   97.5
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.96  0.75  0.21  1.0
  In  In2  1  0.91  0.75  0.96  1.0
  Br  Br0  1  0.72  0.0  0.59  1.0

data_TiIn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.2
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Br
_chemical_formula_sum   'Ti1 In2 Br1'
_cell_volume   97.5
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.04  0.79  0.25  1.0
  In  In2  1  0.09  0.04  0.25  1.0
  Br  Br3  1  0.28  0.41  0.0  1.0

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