data_[Ce6Th2Sc4Se12]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0883]
_cell_length_b [12.2828]
_cell_length_c [7.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce3Th(ScSe3)2]
_chemical_formula_sum '[Ce6 Th2 Sc4 Se12]'
_cell_volume [584.3209]
_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  0.1589  0.5000  1
  Ce  Ce1  2  0.0000  0.5000  0.5000  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Sc  Sc3  4  0.0000  0.3317  0.0000  1
  Se  Se4  8  0.2463  0.3246  0.7645  1
  Se  Se5  4  0.2236  0.5000  0.2263  1
]