data_[Tl1In1Hg2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6812]
_cell_length_b [7.1679]
_cell_length_c [7.9661]
_cell_angle_alpha [96.3350]
_cell_angle_beta [99.4477]
_cell_angle_gamma [111.3380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlIn(HgBr2)2]
_chemical_formula_sum '[Tl1 In1 Hg2 Br4]'
_cell_volume [344.4687]
_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  0.3646  0.0396  0.6070  1.0
  In  In1  1  0.9964  0.2820  0.2657  1.0
  Hg  Hg2  1  0.0834  0.6715  0.8202  1.0
  Hg  Hg3  1  0.5377  0.5108  0.8362  1.0
  Br  Br4  1  0.0104  0.6430  0.2829  1.0
  Br  Br5  1  0.3822  0.2866  0.2783  1.0
  Br  Br6  1  0.7371  0.0483  0.9901  1.0
  Br  Br7  1  0.8881  0.1311  0.5327  1.0
]