data_[Tl4Hg2Se2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1448]
_cell_length_b [8.1170]
_cell_length_c [13.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2HgSeBr6]
_chemical_formula_sum '[Tl4 Hg2 Se2 Br12]'
_cell_volume [735.3505]
_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  0.2152  0.5520  0.7333  1.0
  Hg  Hg1  2  0.0000  0.0000  0.5000  1.0
  Se  Se2  2  0.5000  0.0000  0.0000  1.0
  Br  Br3  4  0.1522  0.7408  0.9672  1.0
  Br  Br4  4  0.2429  0.2460  0.9179  1.0
  Br  Br5  4  0.3993  0.5632  0.2834  1.0
]