data_[Ba2V3P6H1O22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  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 [4.8254]
_cell_length_b [7.8857]
_cell_length_c [11.3077]
_cell_angle_alpha [88.8307]
_cell_angle_beta [89.7903]
_cell_angle_gamma [87.3437]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2V3P6HO22]
_chemical_formula_sum '[Ba2 V3 P6 H1 O22]'
_cell_volume [429.7234]
_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  0.2694  0.9936  0.8227  1
  V  V1  2  0.2846  0.5052  0.7974  1
  V  V2  1  0.0000  0.0000  0.5000  1
  P  P3  2  0.1770  0.7082  0.0502  1
  P  P4  2  0.2331  0.3032  0.3431  1
  P  P5  2  0.4837  0.2432  0.5753  1
  H  H6  1  0.5000  0.5000  0.0000  1
  O  O7  2  0.0161  0.4412  0.3129  1
  O  O8  2  0.0870  0.3150  0.8753  1
  O  O9  2  0.1239  0.6840  0.9171  1
  O  O10  2  0.1296  0.1216  0.3447  1
  O  O11  2  0.2184  0.7902  0.4653  1
  O  O12  2  0.2703  0.8886  0.0708  1
  O  O13  2  0.3212  0.0803  0.5930  1
  O  O14  2  0.3260  0.3547  0.4736  1
  O  O15  2  0.4015  0.5646  0.0855  1
  O  O16  2  0.4756  0.3406  0.6887  1
  O  O17  2  0.4925  0.3021  0.2628  1
]