data_[Tl4Br7]
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 [10.9968]
_cell_length_b [10.9968]
_cell_length_c [18.1075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl4Br7]
_chemical_formula_sum '[Tl4 Br7]'
_cell_volume [1896.3777]
_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  0.5151  1
  Tl  Tl1  1  0.0000  0.0000  0.5005  1
  Br  Br2  6  0.2062  0.4123  0.5180  1
  Br  Br3  1  0.0000  0.0000  0.3464  1
]