data_[P2Ir4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [2.8215]
_cell_length_b [5.1767]
_cell_length_c [10.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [PIr2Br]
_chemical_formula_sum '[P2 Ir4 Br2]'
_cell_volume [146.3767]
_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
[
  P  P0  2  0.0000  0.0000  0.4367  1
  Ir  Ir1  2  0.0000  0.0000  0.0165  1
  Ir  Ir2  2  0.0000  0.5000  0.2493  1
  Br  Br3  2  0.0000  0.5000  0.7975  1
]