data_[Ba4Ce4Sn8S24]
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 [Pmc2_1]
_cell_length_a [4.0728]
_cell_length_b [20.2084]
_cell_length_c [12.0535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaCe(SnS3)2]
_chemical_formula_sum '[Ba4 Ce4 Sn8 S24]'
_cell_volume [992.0666]
_cell_formula_units_Z [4]
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  2  0.5000  0.0781  0.8163  1
  Ba  Ba1  2  0.5000  0.3636  0.2552  1
  Ce  Ce2  2  0.5000  0.1205  0.1811  1
  Ce  Ce3  2  0.5000  0.4194  0.8778  1
  Sn  Sn4  2  0.0000  0.0887  0.4924  1
  Sn  Sn5  2  0.0000  0.2502  0.0014  1
  Sn  Sn6  2  0.0000  0.4244  0.5533  1
  Sn  Sn7  2  0.5000  0.2493  0.5945  1
  S  S8  2  0.0000  0.0435  0.2884  1
  S  S9  2  0.0000  0.1227  0.0047  1
  S  S10  2  0.0000  0.1603  0.6679  1
  S  S11  2  0.0000  0.2315  0.2045  1
  S  S12  2  0.0000  0.3186  0.4531  1
  S  S13  2  0.0000  0.3644  0.7383  1
  S  S14  2  0.0000  0.3757  0.0382  1
  S  S15  2  0.0000  0.4784  0.3558  1
  S  S16  2  0.5000  0.0122  0.5581  1
  S  S17  2  0.5000  0.1642  0.4177  1
  S  S18  2  0.5000  0.2623  0.8813  1
  S  S19  2  0.5000  0.4929  0.5979  1
]