data_[Ce2Th2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [9.4843]
_cell_length_b [9.5368]
_cell_length_c [4.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CeThSe4]
_chemical_formula_sum '[Ce2 Th2 Se8]'
_cell_volume [399.5223]
_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
[
  Ce  Ce0  2  0.0000  0.0000  0.5000  1
  Th  Th1  2  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.0000  0.3031  0.5000  1
  Se  Se3  4  0.1917  0.0000  0.0000  1
]