data_[Ba2V12O22]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9156]
_cell_length_b [5.9156]
_cell_length_c [13.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaV6O11]
_chemical_formula_sum '[Ba2 V12 O22]'
_cell_volume [410.2947]
_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  0.3333  0.6667  0.2516  1
  V  V1  6  0.0004  0.5002  0.5036  1
  V  V2  2  0.0000  0.0000  0.1512  1
  V  V3  2  0.0000  0.0000  0.3577  1
  V  V4  2  0.3333  0.6667  0.7603  1
  O  O5  6  0.1485  0.2971  0.7561  1
  O  O6  6  0.1712  0.3423  0.4257  1
  O  O7  6  0.1748  0.3497  0.0829  1
  O  O8  2  0.3333  0.6667  0.5859  1
  O  O9  2  0.3333  0.6667  0.9208  1
]