data_[Bi4P4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5711]
_cell_length_b [8.5711]
_cell_length_c [6.8585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BiPI2]
_chemical_formula_sum '[Bi4 P4 I8]'
_cell_volume [503.8561]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  4  0.0000  0.0000  0.0000  1
  P  P1  4  0.0000  0.0000  0.5000  1
  I  I2  8  0.2125  0.7500  0.6250  1
]