data_[Ba3In6Pb3I18]
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
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7140]
_cell_length_b [8.7140]
_cell_length_c [22.9237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaIn2PbI6]
_chemical_formula_sum '[Ba3 In6 Pb3 I18]'
_cell_volume [1507.4697]
_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  0.8182  1.0
  In  In1  3  0.0000  0.0000  0.0145  1.0
  In  In2  3  0.0000  0.0000  0.5182  1.0
  Pb  Pb3  3  0.0000  0.0000  0.3218  1.0
  I  I4  9  0.0089  0.3743  0.5826  1.0
  I  I5  9  0.0114  0.7161  0.4135  1.0
]