data_[Ce6Th2Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9980]
_cell_length_b [6.4714]
_cell_length_c [15.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce3ThSi4]
_chemical_formula_sum '[Ce6 Th2 Si8]'
_cell_volume [407.8799]
_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  4  0.0000  0.0000  0.1930  1
  Ce  Ce1  2  0.0000  0.5000  0.0000  1
  Th  Th2  2  0.0000  0.5000  0.5000  1
  Si  Si3  8  0.0000  0.1819  0.3673  1
]