data_[Ce12As6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2456]
_cell_length_b [4.1935]
_cell_length_c [8.3745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce6As3Se2S]
_chemical_formula_sum '[Ce12 As6 Se4 S2]'
_cell_volume [623.9928]
_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
[
  Ce  Ce0  4  0.0016  0.0000  0.7559  1.0
  Ce  Ce1  4  0.1641  0.5000  0.0791  1.0
  Ce  Ce2  4  0.1655  0.5000  0.5860  1.0
  As  As3  4  0.1681  0.0000  0.8341  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.1661  0.0000  0.3331  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]