data_[Tl20Se8Cl4]
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 [P4/ncc]
_cell_length_a [8.7445]
_cell_length_b [8.7445]
_cell_length_c [13.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Tl5Se2Cl]
_chemical_formula_sum '[Tl20 Se8 Cl4]'
_cell_volume [1013.2434]
_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  0.1253  0.1664  0.1069  1
  Tl  Tl1  4  0.0000  0.5000  0.2963  1
  Se  Se2  8  0.1610  0.1610  0.7500  1
  Cl  Cl3  4  0.0000  0.5000  0.0444  1
]