data_[Ba2Ce2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9807]
_cell_length_b [7.0564]
_cell_length_c [7.3014]
_cell_angle_alpha [104.3127]
_cell_angle_beta [115.7428]
_cell_angle_gamma [91.0219]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCeS3]
_chemical_formula_sum '[Ba2 Ce2 S6]'
_cell_volume [310.6558]
_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  2  0.3222  0.7893  0.6465  1
  Ce  Ce1  1  0.0000  0.0000  0.0000  1
  Ce  Ce2  1  0.0000  0.5000  0.0000  1
  S  S3  2  0.1042  0.1935  0.7704  1
  S  S4  2  0.2103  0.3419  0.3264  1
  S  S5  2  0.3345  0.7944  0.1002  1
]