data_[Ba2V4Ni6H4O20]
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
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3476]
_cell_length_b [5.9428]
_cell_length_c [7.8383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaV2Ni3(HO5)2]
_chemical_formula_sum '[Ba2 V4 Ni6 H4 O20]'
_cell_volume [432.7355]
_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  2  0.0000  0.0000  0.5000  1
  V  V1  4  0.0828  0.5000  0.2550  1
  Ni  Ni2  4  0.2500  0.2500  0.0000  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  H  H4  4  0.2342  0.5000  0.7233  1
  O  O5  8  0.0237  0.2535  0.8241  1
  O  O6  4  0.1549  0.5000  0.4960  1
  O  O7  4  0.2126  0.0000  0.1347  1
  O  O8  4  0.2240  0.5000  0.1850  1
]