data_[Tl12Hg10Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4142]
_cell_length_b [4.4740]
_cell_length_c [9.4679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl6Hg5Br]
_chemical_formula_sum '[Tl12 Hg10 Br2]'
_cell_volume [746.2249]
_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  0.0052  0.5000  0.2590  1
  Tl  Tl1  4  0.1639  0.0000  0.9261  1
  Tl  Tl2  4  0.1682  0.0000  0.4301  1
  Hg  Hg3  4  0.1636  0.5000  0.6733  1
  Hg  Hg4  4  0.1804  0.5000  0.1905  1
  Hg  Hg5  2  0.0000  0.0000  0.5000  1
  Br  Br6  2  0.0000  0.0000  0.0000  1
]