data_[Ba20P8O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [20.5571]
_cell_length_b [7.6573]
_cell_length_c [7.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba5(PO)2]
_chemical_formula_sum '[Ba20 P8 O8]'
_cell_volume [1154.1337]
_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  0.0154  0.2443  0.2444  1.0
  Ba  Ba1  8  0.1414  0.5695  0.4582  1.0
  Ba  Ba2  4  0.2500  0.1201  0.3915  1.0
  P  P3  8  0.1083  0.5226  0.0068  1.0
  O  O4  4  0.0000  0.0000  0.9892  1.0
  O  O5  4  0.2500  0.0694  0.0365  1.0
]