data_[P4I8Br6]
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 [P-1]
_cell_length_a [6.8781]
_cell_length_b [8.1320]
_cell_length_c [17.3559]
_cell_angle_alpha [98.5605]
_cell_angle_beta [96.2719]
_cell_angle_gamma [102.2742]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2I4Br3]
_chemical_formula_sum '[P4 I8 Br6]'
_cell_volume [927.9821]
_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  0.0217  0.2213  0.6129  1
  P  P1  2  0.1064  0.5428  0.9576  1
  I  I2  2  0.0922  0.2657  0.0947  1
  I  I3  2  0.1628  0.2592  0.4894  1
  I  I4  2  0.3680  0.7434  0.0571  1
  I  I5  2  0.4596  0.0726  0.6920  1
  Br  Br6  2  0.1386  0.4796  0.6883  1
  Br  Br7  2  0.2482  0.9405  0.7909  1
  Br  Br8  2  0.3051  0.7627  0.4294  1
]