data_[Ba20P8Se4O4]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6356]
_cell_length_b [19.9579]
_cell_length_c [13.1332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5P2SeO]
_chemical_formula_sum '[Ba20 P8 Se4 O4]'
_cell_volume [1215.0491]
_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  4  0.0000  0.0376  0.0358  1.0
  Ba  Ba1  4  0.0000  0.2893  0.6923  1.0
  Ba  Ba2  4  0.0000  0.3398  0.3550  1.0
  Ba  Ba3  4  0.0000  0.3632  0.0047  1.0
  Ba  Ba4  4  0.0000  0.4911  0.7783  1.0
  P  P5  4  0.0000  0.1081  0.6859  1.0
  P  P6  4  0.0000  0.1227  0.3078  1.0
  Se  Se7  4  0.0000  0.2048  0.0124  1.0
  O  O8  4  0.0000  0.4566  0.4518  1.0
]