data_[Tl1Hg2Pb1Br8]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8350]
_cell_length_b [7.5984]
_cell_length_c [8.7898]
_cell_angle_alpha [96.9027]
_cell_angle_beta [99.9079]
_cell_angle_gamma [91.2171]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlHg2PbBr8]
_chemical_formula_sum '[Tl1 Hg2 Pb1 Br8]'
_cell_volume [446.0182]
_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  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  2  0.4919  0.4852  0.2577  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  2  0.2385  0.8419  0.2697  1.0
  Br  Br4  2  0.2463  0.8461  0.7635  1.0
  Br  Br5  2  0.2520  0.3602  0.0148  1.0
  Br  Br6  2  0.2588  0.3649  0.5147  1.0
]