data_[Ba9B6Pt21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7533]
_cell_length_b [5.7533]
_cell_length_c [23.9237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3B2Pt7]
_chemical_formula_sum '[Ba9 B6 Pt21]'
_cell_volume [685.7855]
_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  0.3563  1.0
  Ba  Ba1  3  -0.0000  -0.0000  0.5000  1.0
  B  B2  6  0.0000  0.0000  0.1703  1.0
  Pt  Pt3  18  0.0044  0.5022  0.5627  1.0
  Pt  Pt4  3  0.0000  0.0000  0.0000  1.0
]