data_[Ba2Sn2I8]
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 [17.3157]
_cell_length_b [4.8798]
_cell_length_c [8.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2972]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSnI4]
_chemical_formula_sum '[Ba2 Sn2 I8]'
_cell_volume [628.3629]
_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  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1174  0.5000  0.9694  1.0
  I  I3  4  0.1219  0.0000  0.4310  1.0
]