data_[Ba12V6As6O36]
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
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8779]
_cell_length_b [5.8779]
_cell_length_c [28.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2VAsO6]
_chemical_formula_sum '[Ba12 V6 As6 O36]'
_cell_volume [856.8611]
_cell_formula_units_Z [6]
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  0.1288  1
  Ba  Ba1  6  0.0000  0.0000  0.2849  1
  V  V2  6  0.0000  0.0000  0.4075  1
  As  As3  3  -0.0000  -0.0000  0.5000  1
  As  As4  3  0.0000  0.0000  0.0000  1
  O  O5  18  0.0082  0.5041  0.2901  1
  O  O6  18  0.0414  0.5207  0.1263  1
]