data_[Ba4Ce2Ti2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2813]
_cell_length_b [7.0704]
_cell_length_c [7.2371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2CeTiS6]
_chemical_formula_sum '[Ba4 Ce2 Ti2 S12]'
_cell_volume [512.7489]
_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
[
  Ba  Ba0  4  0.2464  0.5000  0.7394  1.0
  Ce  Ce1  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.5000  1.0
  S  S3  8  0.0374  0.2395  0.3011  1.0
  S  S4  4  0.2369  0.0000  0.8060  1.0
]