data_[Ba3Sn6I18]
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 [R3]
_cell_length_a [8.3161]
_cell_length_b [8.3161]
_cell_length_c [22.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba(SnI3)2]
_chemical_formula_sum '[Ba3 Sn6 I18]'
_cell_volume [1374.2389]
_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  0.6714  1.0
  Sn  Sn1  3  0.0000  0.0000  0.3027  1.0
  Sn  Sn2  3  0.0000  0.0000  0.4838  1.0
  I  I3  9  0.0288  0.3547  0.2333  1.0
  I  I4  9  0.0639  0.7154  0.0589  1.0
]