data_[P2I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1259]
_cell_length_b [9.9057]
_cell_length_c [7.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0694]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PIBr3]
_chemical_formula_sum '[P2 I2 Br6]'
_cell_volume [478.0459]
_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  0.3644  0.7500  0.1348  1
  I  I1  2  0.1232  0.7500  0.7487  1
  Br  Br2  4  0.2486  0.5729  0.2390  1
  Br  Br3  2  0.2695  0.2500  0.6450  1
]