data_[Ba12P8]
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 [P6mm]
_cell_length_a [13.6794]
_cell_length_b [13.6794]
_cell_length_c [18.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Ba3P2]
_chemical_formula_sum '[Ba12 P8]'
_cell_volume [2948.7911]
_cell_formula_units_Z [4]
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  0.1693  0.3386  0.4190  1
  Ba  Ba1  3  0.0000  0.5000  0.5538  1
  Ba  Ba2  2  0.3333  0.6667  0.4193  1
  Ba  Ba3  1  0.0000  0.0000  0.5210  1
  P  P4  6  0.2466  0.4932  0.5459  1
  P  P5  2  0.3333  0.6667  0.5947  1
]