data_[Bi18Pt9I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.4566]
_cell_length_b [7.4566]
_cell_length_c [18.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Bi6Pt3I]
_chemical_formula_sum '[Bi18 Pt9 I3]'
_cell_volume [881.4344]
_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
[
  Bi  Bi0  9  0.0165  0.5847  0.9081  1
  Bi  Bi1  9  0.0249  0.3399  0.4126  1
  Pt  Pt2  3  0.0000  0.0000  0.1275  1
  Pt  Pt3  3  0.0000  0.0000  0.3398  1
  Pt  Pt4  3  0.0000  0.0000  0.6603  1
  I  I5  3  0.0000  0.0000  0.9049  1
]