data_[Ce2Sn6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4401]
_cell_length_b [3.9379]
_cell_length_c [11.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(SnS2)3]
_chemical_formula_sum '[Ce2 Sn6 S12]'
_cell_volume [492.8901]
_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  0.0571  0.7500  0.6862  1.0
  Sn  Sn1  2  0.1481  0.7500  0.1010  1.0
  Sn  Sn2  2  0.3238  0.2500  0.5276  1.0
  Sn  Sn3  2  0.4808  0.7500  0.8443  1.0
  S  S4  2  0.0770  0.2500  0.9089  1.0
  S  S5  2  0.0975  0.7500  0.4531  1.0
  S  S6  2  0.1763  0.2500  0.2476  1.0
  S  S7  2  0.2406  0.2500  0.7225  1.0
  S  S8  2  0.3525  0.7500  0.0640  1.0
  S  S9  2  0.4875  0.7500  0.6245  1.0
]