data_[Ba18Pd6Pt3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1604]
_cell_length_b [8.1604]
_cell_length_c [23.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6Pd2PtI]
_chemical_formula_sum '[Ba18 Pd6 Pt3 I3]'
_cell_volume [1346.5866]
_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  9  0.0017  0.3316  0.4105  1.0
  Ba  Ba1  9  0.0147  0.6286  0.2539  1.0
  Pd  Pd2  3  0.0000  0.0000  0.4928  1.0
  Pd  Pd3  3  0.0000  0.0000  0.9985  1.0
  Pt  Pt4  3  0.0000  0.0000  0.6724  1.0
  I  I5  3  0.0000  0.0000  0.1813  1.0
]