data_[Ba18Pt21]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7075]
_cell_length_b [5.7075]
_cell_length_c [39.8673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba6Pt7]
_chemical_formula_sum '[Ba18 Pt21]'
_cell_volume [1124.6897]
_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  6  0.0000  0.0000  0.0672  1
  Ba  Ba1  6  0.0000  0.0000  0.1529  1
  Ba  Ba2  6  0.0000  0.0000  0.3692  1
  Pt  Pt3  18  0.0024  0.5012  0.8927  1
  Pt  Pt4  3  -0.0000  -0.0000  0.5000  1
]