data_[Ba8Al4P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.9120]
_cell_length_b [13.1617]
_cell_length_c [6.3220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2AlP2]
_chemical_formula_sum '[Ba8 Al4 P8]'
_cell_volume [575.1372]
_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  8  0.1734  0.1428  0.5000  1
  Al  Al1  4  0.0000  0.5000  0.2500  1
  P  P2  8  0.1843  0.3955  0.5000  1
]