data_[Ce6Sm2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8616]
_cell_length_b [7.4732]
_cell_length_c [12.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce3SmS6]
_chemical_formula_sum '[Ce6 Sm2 S12]'
_cell_volume [527.2089]
_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  0.2905  0.5912  0.2521  1.0
  Ce  Ce1  2  0.5000  0.0000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0913  0.5694  0.7491  1.0
  S  S4  4  0.2627  0.1879  0.5834  1.0
  S  S5  4  0.4001  0.6858  0.5799  1.0
]