data_[Ba4Ce2Sn2S12]
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
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1841]
_cell_length_b [7.3807]
_cell_length_c [12.5095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CeSnS6]
_chemical_formula_sum '[Ba4 Ce2 Sn2 S12]'
_cell_volume [545.5224]
_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  0.2319  0.0598  0.2481  1.0
  Ce  Ce1  2  0.5000  0.0000  0.0000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1595  0.2115  0.9605  1.0
  S  S4  4  0.2482  0.6997  0.9593  1.0
  S  S5  4  0.3203  0.0104  0.7440  1.0
]