data_[Ir4Ru2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ir  2.2000  1.3500  0.7650
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6321]
_cell_length_b [2.8308]
_cell_length_c [6.6534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ir2RuBr]
_chemical_formula_sum '[Ir4 Ru2 Br2]'
_cell_volume [161.7475]
_cell_formula_units_Z [2]
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  Ir0  2  0.2068  0.0000  0.7425  1
  Ir  Ir1  2  0.4450  0.5000  0.9069  1
  Ru  Ru2  2  0.4726  0.0000  0.5852  1
  Br  Br3  2  0.3756  0.5000  0.2654  1
]