data_[Tl16Si8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.9248]
_cell_length_b [13.9003]
_cell_length_c [15.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tl2SiSe3]
_chemical_formula_sum '[Tl16 Si8 Se24]'
_cell_volume [1503.3805]
_cell_formula_units_Z [8]
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
[
  Tl  Tl0  8  0.0000  0.0526  0.6440  1
  Tl  Tl1  8  0.0000  0.1433  0.0563  1
  Si  Si2  8  0.0000  0.2484  0.3289  1
  Se  Se3  8  0.0000  0.0919  0.8449  1
  Se  Se4  8  0.0000  0.1603  0.4519  1
  Se  Se5  8  0.2500  0.1739  0.2500  1
]