data_[Tl6Ag4Br14]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4510]
_cell_length_b [5.4510]
_cell_length_c [26.7470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tl3Ag2Br7]
_chemical_formula_sum '[Tl6 Ag4 Br14]'
_cell_volume [794.7425]
_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  4  0.0000  0.0000  0.3210  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Ag  Ag2  4  0.0000  0.0000  0.1005  1.0
  Br  Br3  8  0.0000  0.5000  0.0955  1.0
  Br  Br4  4  0.0000  0.0000  0.2006  1.0
  Br  Br5  2  0.0000  0.0000  0.0000  1.0
]