data_[Ba8Sn4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4529]
_cell_length_b [7.1084]
_cell_length_c [7.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2SnI]
_chemical_formula_sum '[Ba8 Sn4 I4]'
_cell_volume [704.2900]
_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  0.1241  0.0000  0.4378  1.0
  Ba  Ba1  4  0.1433  0.5000  0.9208  1.0
  Sn  Sn2  4  0.0948  0.0000  0.9385  1.0
  I  I3  4  0.1205  0.5000  0.4070  1.0
]