data_[Ba2Fe3P6H1O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  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 [P-1]
_cell_length_a [4.8268]
_cell_length_b [7.8543]
_cell_length_c [11.2578]
_cell_angle_alpha [89.2074]
_cell_angle_beta [89.6852]
_cell_angle_gamma [87.3451]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2Fe3P6HO22]
_chemical_formula_sum '[Ba2 Fe3 P6 H1 O22]'
_cell_volume [426.2880]
_cell_formula_units_Z [1]
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  2  0.2657  0.9947  0.8244  1
  Fe  Fe1  2  0.2783  0.5066  0.7959  1
  Fe  Fe2  1  0.0000  0.0000  0.5000  1
  P  P3  2  0.1804  0.7056  0.0512  1
  P  P4  2  0.2355  0.3023  0.3434  1
  P  P5  2  0.4817  0.2433  0.5765  1
  H  H6  1  0.5000  0.5000  0.0000  1
  O  O7  2  0.0187  0.4396  0.3112  1
  O  O8  2  0.0849  0.3170  0.8753  1
  O  O9  2  0.1285  0.1202  0.3478  1
  O  O10  2  0.1318  0.6802  0.9165  1
  O  O11  2  0.2191  0.7926  0.4608  1
  O  O12  2  0.2719  0.8881  0.0708  1
  O  O13  2  0.3174  0.0807  0.5926  1
  O  O14  2  0.3272  0.3559  0.4747  1
  O  O15  2  0.4039  0.5628  0.0874  1
  O  O16  2  0.4668  0.3437  0.6903  1
  O  O17  2  0.4933  0.2997  0.2629  1
]