data_[Th2Pa2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5714]
_cell_length_b [6.0385]
_cell_length_c [8.0470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThPaSe4]
_chemical_formula_sum '[Th2 Pa2 Se8]'
_cell_volume [304.0687]
_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
[
  Th  Th0  2  0.2489  0.7500  0.4362  1
  Pa  Pa1  2  0.2581  0.7500  0.9403  1
  Se  Se2  4  0.4967  0.0011  0.7566  1
  Se  Se3  2  0.0789  0.2500  0.9020  1
  Se  Se4  2  0.0802  0.2500  0.3878  1
]