data_[Ba4Pa2V2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pa  1.5000  1.8000  1.0400
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3356]
_cell_length_b [7.4707]
_cell_length_c [12.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PaVSe6]
_chemical_formula_sum '[Ba4 Pa2 V2 Se12]'
_cell_volume [573.7267]
_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  4  0.2344  0.5528  0.7480  1
  Pa  Pa1  2  0.5000  0.0000  0.0000  1
  V  V2  2  0.0000  0.0000  0.5000  1
  Se  Se3  4  0.1694  0.7204  0.4674  1
  Se  Se4  4  0.2482  0.2025  0.4682  1
  Se  Se5  4  0.3027  0.5025  0.2407  1
]