data_[Ce16Sb6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2357]
_cell_length_b [12.2426]
_cell_length_c [8.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce8Sb3Se4]
_chemical_formula_sum '[Ce16 Sb6 Se8]'
_cell_volume [916.8880]
_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  0.2440  0.5000  1
  Ce  Ce1  4  0.0000  0.2467  0.0000  1
  Ce  Ce2  4  0.2398  0.0000  0.4923  1
  Ce  Ce3  4  0.2403  0.0000  0.9873  1
  Sb  Sb4  4  0.2500  0.2500  0.5000  1
  Sb  Sb5  2  0.0000  0.5000  0.5000  1
  Se  Se6  4  0.2500  0.2500  0.0000  1
  Se  Se7  2  0.0000  0.0000  0.0000  1
  Se  Se8  2  0.0000  0.0000  0.5000  1
]