data_[Ba4V4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.0443]
_cell_length_b [12.2986]
_cell_length_c [5.9051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [BaVSe3]
_chemical_formula_sum '[Ba4 V4 Se12]'
_cell_volume [511.5880]
_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  4  0.0000  0.3294  0.2500  1.0
  V  V1  4  0.0395  0.0000  0.5000  1.0
  Se  Se2  8  0.2473  0.5824  0.2658  1.0
  Se  Se3  4  0.0000  0.1657  0.7500  1.0
]