data_SbIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   3.87
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   113.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIrBr2
_chemical_formula_sum   'Sb1 Ir1 Br2'
_cell_volume   92.74
_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
  Sb  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.15  0.0  0.62  1.0
  Br  Br0  1  0.96  0.94  0.67  1.0
  Br  Br1  1  0.33  0.94  0.57  1.0

data_SbIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.57
_cell_length_c   5.72
_cell_angle_alpha   113.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIrBr2
_chemical_formula_sum   'Sb1 Ir1 Br2'
_cell_volume   92.74
_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
  Sb  Sb0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.85  0.38  1.0
  Br  Br2  1  0.06  0.04  0.33  1.0
  Br  Br3  1  0.06  0.67  0.43  1.0

Sb Ir Br Br
Sb Ir Br Br 0 2 - - - 1 2 - - o 1 3 o - o 