data_[Ba10P6O26]
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 [P6_3]
_cell_length_a [10.3411]
_cell_length_b [10.3411]
_cell_length_c [7.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ba5P3O13]
_chemical_formula_sum '[Ba10 P6 O26]'
_cell_volume [723.0399]
_cell_formula_units_Z [2]
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  6  0.0177  0.7602  0.2548  1
  Ba  Ba1  2  0.3333  0.6667  0.0007  1
  Ba  Ba2  2  0.3333  0.6667  0.5020  1
  P  P3  6  0.0323  0.6302  0.7494  1
  O  O4  6  0.0751  0.7347  0.9092  1
  O  O5  6  0.0839  0.7310  0.5860  1
  O  O6  6  0.1183  0.5421  0.7569  1
  O  O7  6  0.1393  0.4802  0.2457  1
  O  O8  2  0.0000  0.0000  0.1542  1
]