data_[Pa4Nb8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6158]
_cell_length_b [3.4815]
_cell_length_c [7.6236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaNb2Se3]
_chemical_formula_sum '[Pa4 Nb8 Se12]'
_cell_volume [512.8632]
_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
[
  Pa  Pa0  4  0.1699  0.5000  0.9741  1
  Nb  Nb1  4  0.0454  0.0000  0.8764  1
  Nb  Nb2  4  0.1778  0.5000  0.4650  1
  Se  Se3  4  0.0673  0.5000  0.6407  1
  Se  Se4  4  0.1004  0.0000  0.2272  1
  Se  Se5  4  0.2224  0.0000  0.7151  1
]