data_[Tl6Mo2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.6178]
_cell_length_b [9.6178]
_cell_length_c [12.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Tl3MoBr8]
_chemical_formula_sum '[Tl6 Mo2 Br16]'
_cell_volume [961.3249]
_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  6  0.1753  0.8247  0.8053  1
  Mo  Mo1  2  0.3333  0.6667  0.1102  1
  Br  Br2  6  0.0834  0.5417  0.9919  1
  Br  Br3  6  0.2095  0.4190  0.2355  1
  Br  Br4  2  0.0000  0.0000  0.4045  1
  Br  Br5  2  0.3333  0.6667  0.6601  1
]