data_[Pa8Nb8Se24]
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/c]
_cell_length_a [10.9663]
_cell_length_b [12.2768]
_cell_length_c [7.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PaNbSe3]
_chemical_formula_sum '[Pa8 Nb8 Se24]'
_cell_volume [915.2608]
_cell_formula_units_Z [8]
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  8  0.1911  0.4132  0.5010  1
  Nb  Nb1  4  0.0000  0.0422  0.7500  1
  Nb  Nb2  4  0.0000  0.2096  0.2500  1
  Se  Se3  8  0.0882  0.3827  0.0881  1
  Se  Se4  8  0.1302  0.2100  0.6354  1
  Se  Se5  8  0.1510  0.0844  0.1045  1
]