data_[Ba32P16I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.7330]
_cell_length_b [13.7330]
_cell_length_c [13.7330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba8P4I]
_chemical_formula_sum '[Ba32 P16 I4]'
_cell_volume [2589.9657]
_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
[
  Ba  Ba0  16  0.1064  0.1064  0.3936  1.0
  Ba  Ba1  16  0.1385  0.1385  0.8615  1.0
  P  P2  16  0.1261  0.1261  0.6261  1.0
  I  I3  4  0.2500  0.2500  0.2500  1.0
]