data_[Ba6P12]
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 [P2_1/c]
_cell_length_a [6.4538]
_cell_length_b [12.3553]
_cell_length_c [7.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaP2]
_chemical_formula_sum '[Ba6 P12]'
_cell_volume [497.2905]
_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  4  0.2266  0.1629  0.3296  1.0
  Ba  Ba1  2  0.5000  0.0000  0.0000  1.0
  P  P2  4  0.0679  0.6078  0.7009  1.0
  P  P3  4  0.1838  0.6299  0.0366  1.0
  P  P4  4  0.3210  0.7022  0.6530  1.0
]