data_[Re2Ir4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8345]
_cell_length_b [2.8844]
_cell_length_c [6.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ReIr2Br]
_chemical_formula_sum '[Re2 Ir4 Br2]'
_cell_volume [167.4027]
_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
[
  Re  Re0  2  0.4783  0.0000  0.5934  1
  Ir  Ir1  2  0.2065  0.0000  0.7241  1
  Ir  Ir2  2  0.4371  0.5000  0.9055  1
  Br  Br3  2  0.3781  0.5000  0.2770  1
]