data_[Th8Pa4Se16]
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 [Cmcm]
_cell_length_a [3.9725]
_cell_length_b [13.7765]
_cell_length_c [14.1283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Th2PaSe4]
_chemical_formula_sum '[Th8 Pa4 Se16]'
_cell_volume [773.2114]
_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
[
  Th  Th0  8  0.0000  0.1456  0.0627  1
  Pa  Pa1  4  0.0000  0.3836  0.2500  1
  Se  Se2  8  0.0000  0.2169  0.6364  1
  Se  Se3  4  0.0000  0.0401  0.2500  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]