data_[Ba8As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.7320]
_cell_length_b [9.8928]
_cell_length_c [8.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba4AsI3]
_chemical_formula_sum '[Ba8 As2 I6]'
_cell_volume [689.1922]
_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
[
  Ba  Ba0  4  0.2154  0.1085  0.0003  1
  Ba  Ba1  4  0.2256  0.3560  0.4783  1
  As  As2  2  0.0000  0.1253  0.2500  1
  I  I3  2  0.0000  0.3745  0.7500  1
  I  I4  2  0.5000  0.1272  0.7500  1
  I  I5  2  0.5000  0.3777  0.2500  1
]