data_[Ba24V21O66]
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 [R-3m]
_cell_length_a [5.7842]
_cell_length_b [5.7842]
_cell_length_c [57.6554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba8V7O22]
_chemical_formula_sum '[Ba24 V21 O66]'
_cell_volume [1670.5557]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1057  1
  Ba  Ba1  6  0.0000  0.0000  0.1807  1
  Ba  Ba2  6  0.0000  0.0000  0.3186  1
  Ba  Ba3  6  0.0000  0.0000  0.3883  1
  V  V4  6  0.0000  0.0000  0.0450  1
  V  V5  6  0.0000  0.0000  0.2555  1
  V  V6  6  0.0000  0.0000  0.4654  1
  V  V7  3  0.0000  0.0000  0.0000  1
  O  O8  18  0.0054  0.5027  0.4001  1
  O  O9  18  0.0069  0.5034  0.1909  1
  O  O10  18  0.0246  0.5123  0.6883  1
  O  O11  6  0.0000  0.0000  0.2256  1
  O  O12  6  0.0000  0.0000  0.4358  1
]