data_[Ba8P1Pt2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [10.0281]
_cell_length_b [10.0281]
_cell_length_c [6.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba8PPt2]
_chemical_formula_sum '[Ba8 P1 Pt2]'
_cell_volume [589.6498]
_cell_formula_units_Z [1]
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  0.1587  0.3173  0.7605  1
  Ba  Ba1  2  0.3333  0.6667  0.2695  1
  P  P2  1  0.0000  0.0000  0.0000  1
  Pt  Pt3  2  0.3333  0.6667  0.7941  1
]