data_[Ce2Sn6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8621]
_cell_length_b [4.0958]
_cell_length_c [12.4427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ce(SnSe2)3]
_chemical_formula_sum '[Ce2 Sn6 Se12]'
_cell_volume [559.7083]
_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  0.2980  0.7500  0.9587  1
  Sn  Sn1  2  0.1152  0.2500  0.1681  1
  Sn  Sn2  2  0.1568  0.7500  0.5500  1
  Sn  Sn3  2  0.4601  0.2500  0.7132  1
  Se  Se4  2  0.0750  0.2500  0.3870  1
  Se  Se5  2  0.1080  0.2500  0.9365  1
  Se  Se6  2  0.2582  0.2500  0.7664  1
  Se  Se7  2  0.2873  0.7500  0.2070  1
  Se  Se8  2  0.4023  0.7500  0.5549  1
  Se  Se9  2  0.4737  0.2500  0.0959  1
]