data_[Tl16Se4Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.5820]
_cell_length_b [9.5820]
_cell_length_c [9.9142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tl4SeCl2]
_chemical_formula_sum '[Tl16 Se4 Cl8]'
_cell_volume [910.2612]
_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
[
  Tl  Tl0  16  0.0640  0.6878  0.9465  1.0
  Se  Se1  4  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.1441  0.7500  0.6250  1.0
]