data_[Ce8Tl8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.2301]
_cell_length_b [8.0454]
_cell_length_c [8.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ce2Tl2Se5]
_chemical_formula_sum '[Ce8 Tl8 Se20]'
_cell_volume [1051.9078]
_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  0.0000  0.1622  0.3379  1.0
  Tl  Tl1  8  0.2009  0.0000  0.0000  1.0
  Se  Se2  16  0.1141  0.1458  0.6452  1.0
  Se  Se3  4  0.0000  0.0000  0.0000  1.0
]