data_[Ce4Sc4Bi4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8048]
_cell_length_b [4.8048]
_cell_length_c [16.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce2Sc2Bi2S]
_chemical_formula_sum '[Ce4 Sc4 Bi4 S2]'
_cell_volume [378.6011]
_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  0.0000  0.0000  0.1672  1.0
  Sc  Sc1  4  0.0000  0.5000  0.0000  1.0
  Bi  Bi2  4  0.0000  0.0000  0.3678  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
]