data_IrOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.61
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs2Br
_chemical_formula_sum   'Ir1 Os2 Br1'
_cell_volume   71.82
_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
  Ir  Ir1  1  0.39  0.8  0.82  1.0
  Os  Os2  1  0.0  0.0  0.06  1.0
  Os  Os3  1  0.39  0.8  0.33  1.0
  Br  Br0  1  0.0  0.0  0.52  1.0

data_IrOs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.61
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs2Br
_chemical_formula_sum   'Ir1 Os2 Br1'
_cell_volume   71.82
_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
  Os  Os0  1  0.0  0.0  0.06  1.0
  Os  Os1  1  0.39  0.8  0.33  1.0
  Ir  Ir2  1  0.39  0.8  0.82  1.0
  Br  Br3  1  0.0  0.0  0.52  1.0

Ir Os Os Br
Ir Os Os Br 0 3 o + o 0 1 o + + 0 1 + + + 1 2 - - o 1 2 o - o 2 3 o + o 2 3 + + o 