data_IrRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.37
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuBr2
_chemical_formula_sum   'Ir1 Ru1 Br2'
_cell_volume   72.0
_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  Ir2  1  0.38  0.0  0.62  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.08  0.19  0.94  1.0
  Br  Br1  1  0.68  0.19  0.29  1.0

data_IrRuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.37
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   94.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuBr2
_chemical_formula_sum   'Ir1 Ru1 Br2'
_cell_volume   72.0
_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
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.38  0.0  0.62  1.0
  Br  Br2  1  0.08  0.19  0.94  1.0
  Br  Br3  1  0.68  0.19  0.29  1.0

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