data_[Tl6Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [10.6430]
_cell_length_b [10.6430]
_cell_length_c [19.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl6Br7]
_chemical_formula_sum '[Tl6 Br7]'
_cell_volume [1935.5033]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.4150  1
  Tl  Tl1  2  0.3333  0.6667  0.5839  1
  Tl  Tl2  1  0.0000  0.0000  0.5145  1
  Br  Br3  6  0.2032  0.4063  0.4863  1
  Br  Br4  1  0.0000  0.0000  0.6547  1
]