data_[Ce12Ge4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2873]
_cell_length_b [13.9848]
_cell_length_c [7.2861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3GeSe6]
_chemical_formula_sum '[Ce12 Ge4 Se24]'
_cell_volume [1150.1141]
_cell_formula_units_Z [4]
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  8  0.1828  0.1028  0.9791  1.0
  Ce  Ce1  4  0.0000  0.3952  0.8869  1.0
  Ge  Ge2  4  0.0000  0.1779  0.5255  1.0
  Se  Se3  8  0.1624  0.4717  0.1827  1.0
  Se  Se4  8  0.1678  0.2622  0.6979  1.0
  Se  Se5  4  0.0000  0.0168  0.7283  1.0
  Se  Se6  4  0.0000  0.2285  0.1253  1.0
]