data_[Tl6Ag8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.4308]
_cell_length_b [8.4308]
_cell_length_c [8.4308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Tl3(AgSe)4]
_chemical_formula_sum '[Tl6 Ag8 Se8]'
_cell_volume [599.2430]
_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
[
  Tl  Tl0  6  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  8  0.1420  0.1420  0.8580  1.0
  Se  Se2  8  0.1776  0.8224  0.8224  1.0
]