data_[Ba20P16]
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 [Cmce]
_cell_length_a [16.7229]
_cell_length_b [8.4362]
_cell_length_c [8.5207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba5P4]
_chemical_formula_sum '[Ba20 P16]'
_cell_volume [1202.0765]
_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  16  0.1473  0.1677  0.3379  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  P  P2  8  0.0000  0.0970  0.5952  1.0
  P  P3  8  0.1967  0.0000  0.0000  1.0
]