data_[Ce4Sn20Se28]
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 [Cmc2_1]
_cell_length_a [4.1567]
_cell_length_b [14.2343]
_cell_length_c [24.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CeSn5Se7]
_chemical_formula_sum '[Ce4 Sn20 Se28]'
_cell_volume [1469.4413]
_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  4  0.0000  0.2893  0.2618  1
  Sn  Sn1  4  0.0000  0.0167  0.3487  1
  Sn  Sn2  4  0.0000  0.0565  0.1494  1
  Sn  Sn3  4  0.0000  0.2152  0.5768  1
  Sn  Sn4  4  0.0000  0.2486  0.9241  1
  Sn  Sn5  4  0.0000  0.4877  0.5044  1
  Se  Se6  4  0.0000  0.0678  0.7468  1
  Se  Se7  4  0.0000  0.1220  0.4629  1
  Se  Se8  4  0.0000  0.1497  0.0408  1
  Se  Se9  4  0.0000  0.2944  0.6836  1
  Se  Se10  4  0.0000  0.3271  0.8199  1
  Se  Se11  4  0.0000  0.3795  0.3737  1
  Se  Se12  4  0.0000  0.4282  0.1071  1
]