data_I3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   96.64
_cell_angle_beta   96.64
_cell_angle_gamma   96.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   I3Br2
_chemical_formula_sum   'I3 Br2'
_cell_volume   271.74
_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
  I  I2  1  0.44  0.41  0.65  1.0
  I  I3  1  0.0  0.19  0.65  1.0
  I  I4  1  0.56  0.41  0.65  1.0
  Br  Br0  1  0.0  0.0  0.94  1.0
  Br  Br1  1  0.0  0.0  0.97  1.0

data_I3Br2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   96.64
_cell_angle_beta   96.64
_cell_angle_gamma   96.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   I3Br2
_chemical_formula_sum   'I3 Br2'
_cell_volume   271.74
_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
  I  I0  1  0.0  0.19  0.65  1.0
  I  I1  1  0.44  0.41  0.65  1.0
  I  I2  1  0.56  0.41  0.65  1.0
  Br  Br3  1  0.0  0.0  0.94  1.0
  Br  Br4  1  0.0  0.0  0.97  1.0

I I I Br Br
I I I Br Br 0 2 o o o 1 4 o o o 1 3 o o o 3 4 o o o 