data_[Ba6Pt3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.6368]
_cell_length_b [4.6368]
_cell_length_c [26.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2PtI]
_chemical_formula_sum '[Ba6 Pt3 I3]'
_cell_volume [489.1836]
_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  0.7325  1.0
  Ba  Ba1  3  0.0000  0.0000  0.9338  1.0
  Pt  Pt2  3  0.0000  0.0000  0.3330  1.0
  I  I3  3  0.0000  0.0000  0.5007  1.0
]