data_[Ba12V4O20]
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 [I4/mcm]
_cell_length_a [7.4215]
_cell_length_b [7.4215]
_cell_length_c [11.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3VO5]
_chemical_formula_sum '[Ba12 V4 O20]'
_cell_volume [654.7055]
_cell_formula_units_Z [4]
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  8  0.1806  0.6806  0.5000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  V  V2  4  0.0000  0.5000  0.2500  1.0
  O  O3  16  0.1392  0.3608  0.3414  1.0
  O  O4  4  0.0000  0.0000  0.0000  1.0
]