data_[Pa2V4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/m]
_cell_length_a [13.0551]
_cell_length_b [4.9489]
_cell_length_c [8.5283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pa(VSe3)2]
_chemical_formula_sum '[Pa2 V4 Se12]'
_cell_volume [443.9445]
_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
[
  Pa  Pa0  2  0.0000  0.0000  0.5000  1
  V  V1  4  0.1794  0.0000  0.0895  1
  Se  Se2  4  0.0401  0.0000  0.2075  1
  Se  Se3  4  0.1375  0.5000  0.5583  1
  Se  Se4  4  0.2391  0.5000  0.1199  1
]