data_[Ba4Ce2Cr2S12]
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
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0889]
_cell_length_b [7.0370]
_cell_length_c [12.2099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2CeCrS6]
_chemical_formula_sum '[Ba4 Ce2 Cr2 S12]'
_cell_volume [497.6591]
_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  0.2441  0.5213  0.7482  1.0
  Ce  Ce1  2  0.5000  0.0000  0.0000  1.0
  Cr  Cr2  2  0.0000  0.0000  0.5000  1.0
  S  S3  4  0.1920  0.7445  0.4771  1.0
  S  S4  4  0.2308  0.2156  0.4770  1.0
  S  S5  4  0.2796  0.5005  0.2349  1.0
]