data_[Ba18Pt6Rh3I3]
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
  Rh  2.2800  1.3500  0.7450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1150]
_cell_length_b [8.1150]
_cell_length_c [22.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba6Pt2RhI]
_chemical_formula_sum '[Ba18 Pt6 Rh3 I3]'
_cell_volume [1305.5161]
_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  0.0036  0.3340  0.2565  1.0
  Ba  Ba1  9  0.0640  0.7163  0.0805  1.0
  Pt  Pt2  3  0.0000  0.0000  0.0002  1.0
  Rh  Rh3  3  0.0000  0.0000  0.3289  1.0
  Pt  Pt4  3  0.0000  0.0000  0.5091  1.0
  I  I5  3  0.0000  0.0000  0.8136  1.0
]