data_[Tl4Hg1I2Br1]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.3106]
_cell_length_b [4.5198]
_cell_length_c [8.7426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tl4HgI2Br]
_chemical_formula_sum '[Tl4 Hg1 I2 Br1]'
_cell_volume [315.9417]
_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  2  0.2658  0.5000  0.2601  1
  Tl  Tl1  2  0.2721  0.0000  0.7572  1
  Hg  Hg2  1  0.5000  0.5000  0.0000  1
  I  I3  1  0.0000  0.0000  0.0000  1
  I  I4  1  0.0000  0.5000  0.5000  1
  Br  Br5  1  0.5000  0.0000  0.5000  1
]