data_InB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.65
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB2Br
_chemical_formula_sum   'In1 B2 Br1'
_cell_volume   73.31
_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  0.82  0.99  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.68  0.0  0.99  1.0
  Br  Br2  1  0.68  0.82  0.0  1.0

data_InB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.65
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InB2Br
_chemical_formula_sum   'In1 B2 Br1'
_cell_volume   73.31
_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  0.82  0.99  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.68  0.0  0.99  1.0
  Br  Br3  1  0.68  0.82  0.0  1.0

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