data_[Th2Pa8Se10]
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 [C2/m]
_cell_length_a [14.2443]
_cell_length_b [3.8868]
_cell_length_c [10.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThPa4Se5]
_chemical_formula_sum '[Th2 Pa8 Se10]'
_cell_volume [485.2624]
_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  0.0000  0.0000  0.0000  1
  Pa  Pa1  4  0.0962  0.5000  0.3985  1
  Pa  Pa2  4  0.2017  0.0000  0.7937  1
  Se  Se3  4  0.1059  0.5000  0.8990  1
  Se  Se4  4  0.2008  0.0000  0.3077  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
]