data_[Ce16Tl4Se24]
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 [Cmcm]
_cell_length_a [4.2753]
_cell_length_b [14.0952]
_cell_length_c [21.9304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce4TlSe6]
_chemical_formula_sum '[Ce16 Tl4 Se24]'
_cell_volume [1321.5470]
_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  0.1349  0.0418  1
  Ce  Ce1  8  0.0000  0.4039  0.1304  1
  Tl  Tl2  4  0.0000  0.3365  0.7500  1
  Se  Se3  8  0.0000  0.0365  0.1562  1
  Se  Se4  8  0.0000  0.2292  0.5821  1
  Se  Se5  4  0.0000  0.3294  0.2500  1
  Se  Se6  4  0.0000  0.5000  0.0000  1
]