data_[Tl6Zn6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.4636]
_cell_length_b [7.8008]
_cell_length_c [21.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlZnBr]
_chemical_formula_sum '[Tl6 Zn6 Br6]'
_cell_volume [1274.4937]
_cell_formula_units_Z [6]
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  0.0023  0.2412  0.4405  1
  Tl  Tl1  2  0.2009  0.5000  0.3335  1
  Zn  Zn2  4  0.1902  0.3104  0.5766  1
  Zn  Zn3  2  0.2484  0.5000  0.4874  1
  Br  Br4  4  0.4419  0.2478  0.6482  1
  Br  Br5  2  0.2335  0.0000  0.3483  1
]