data_[Ba8Bi4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.2453]
_cell_length_b [8.6303]
_cell_length_c [8.8300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Ba2BiI]
_chemical_formula_sum '[Ba8 Bi4 I4]'
_cell_volume [780.7419]
_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  4  0.1466  0.7500  0.0000  1.0
  Ba  Ba1  4  0.4070  0.2500  0.0000  1.0
  Bi  Bi2  4  0.3589  0.5749  0.7500  1.0
  I  I3  4  0.1199  0.0846  0.7500  1.0
]