data_[Ba3In6Sn3I18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6916]
_cell_length_b [8.6916]
_cell_length_c [22.7977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaIn2SnI6]
_chemical_formula_sum '[Ba3 In6 Sn3 I18]'
_cell_volume [1491.5014]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1813  1.0
  In  In1  3  0.0000  0.0000  0.4806  1.0
  In  In2  3  0.0000  0.0000  0.9852  1.0
  Sn  Sn3  3  0.0000  0.0000  0.6772  1.0
  I  I4  9  0.0404  0.3367  0.7506  1.0
  I  I5  9  0.0524  0.6802  0.2542  1.0
]