data_[Ba12P12H12O48]
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
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0482]
_cell_length_b [17.0662]
_cell_length_c [4.5694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaPHO4]
_chemical_formula_sum '[Ba12 P12 H12 O48]'
_cell_volume [1095.5065]
_cell_formula_units_Z [12]
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  0.1034  0.0849  0.7997  1
  Ba  Ba1  4  0.1008  0.7500  0.6326  1
  P  P2  8  0.1413  0.5843  0.2298  1
  P  P3  4  0.1337  0.2500  0.2444  1
  H  H4  8  0.2083  0.5822  0.7695  1
  H  H5  4  0.2145  0.2500  0.6462  1
  O  O6  8  0.0775  0.1756  0.3228  1
  O  O7  8  0.0794  0.5126  0.2971  1
  O  O8  8  0.0803  0.6533  0.1223  1
  O  O9  8  0.2029  0.6117  0.4921  1
  O  O10  8  0.2164  0.5584  0.9856  1
  O  O11  4  0.1615  0.2500  0.9214  1
  O  O12  4  0.2315  0.2500  0.4271  1
]