data_[Ce2Ge6Se12]
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 [P2_1/m]
_cell_length_a [12.3199]
_cell_length_b [3.9379]
_cell_length_c [12.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(GeSe2)3]
_chemical_formula_sum '[Ce2 Ge6 Se12]'
_cell_volume [562.5076]
_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  2  0.0154  0.7500  0.6751  1.0
  Ge  Ge1  2  0.2107  0.7500  0.2135  1.0
  Ge  Ge2  2  0.3120  0.2500  0.6329  1.0
  Ge  Ge3  2  0.4369  0.2500  0.0751  1.0
  Se  Se4  2  0.0053  0.7500  0.1477  1.0
  Se  Se5  2  0.1207  0.7500  0.4926  1.0
  Se  Se6  2  0.2043  0.2500  0.7687  1.0
  Se  Se7  2  0.2605  0.2500  0.3433  1.0
  Se  Se8  2  0.2877  0.7500  0.0567  1.0
  Se  Se9  2  0.4631  0.7500  0.7121  1.0
]