data_[Tl2Hg1Sb1Br6]
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
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9166]
_cell_length_b [8.0038]
_cell_length_c [8.2037]
_cell_angle_alpha [90.9372]
_cell_angle_beta [117.9105]
_cell_angle_gamma [119.6074]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2HgSbBr6]
_chemical_formula_sum '[Tl2 Hg1 Sb1 Br6]'
_cell_volume [378.0578]
_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  1  0.0557  0.0274  0.0841  1.0
  Tl  Tl1  1  0.0590  0.5243  0.5899  1.0
  Hg  Hg2  1  0.6413  0.8219  0.4640  1.0
  Sb  Sb3  1  0.6475  0.3245  0.9705  1.0
  Br  Br4  1  0.1236  0.4769  0.2171  1.0
  Br  Br5  1  0.1726  0.1682  0.7412  1.0
  Br  Br6  1  0.5729  0.0959  0.2197  1.0
  Br  Br7  1  0.5800  0.0091  0.7316  1.0
  Br  Br8  1  0.7324  0.6421  0.2246  1.0
  Br  Br9  1  0.7380  0.5712  0.7421  1.0
]