data_[Tl4Te2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.0554]
_cell_length_b [9.0554]
_cell_length_c [3.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tl2TeBr2]
_chemical_formula_sum '[Tl4 Te2 Br4]'
_cell_volume [322.6386]
_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  0.1695  0.3305  0.0000  1
  Te  Te1  2  0.0000  0.0000  0.0000  1
  Br  Br2  4  0.1373  0.6373  0.5000  1
]