data_[Ba6P6]
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
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5533]
_cell_length_b [8.5533]
_cell_length_c [6.4264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [BaP]
_chemical_formula_sum '[Ba6 P6]'
_cell_volume [407.1623]
_cell_formula_units_Z [6]
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  3  0.0000  0.3018  0.0000  1.0
  Ba  Ba1  3  0.0000  0.6387  0.5000  1.0
  P  P2  4  0.3333  0.6667  0.8204  1.0
  P  P3  2  0.0000  0.0000  0.3254  1.0
]