data_[Ba40P16]
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 [Fdd2]
_cell_length_a [13.3099]
_cell_length_b [22.1803]
_cell_length_c [10.0999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ba5P2]
_chemical_formula_sum '[Ba40 P16]'
_cell_volume [2981.6635]
_cell_formula_units_Z [8]
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  16  0.0460  0.1210  0.4380  1
  Ba  Ba1  16  0.0883  0.1954  0.9195  1
  Ba  Ba2  8  0.0000  0.0000  0.9708  1
  P  P3  16  0.0771  0.0803  0.7291  1
]