data_[Tl6Hg4Br14]
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 [Cmmm]
_cell_length_a [5.7595]
_cell_length_b [27.2259]
_cell_length_c [5.6695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tl3Hg2Br7]
_chemical_formula_sum '[Tl6 Hg4 Br14]'
_cell_volume [889.0258]
_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  0.0000  0.3344  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1043  0.0000  1.0
  Br  Br3  4  0.0000  0.0939  0.5000  1.0
  Br  Br4  4  0.0000  0.2010  0.0000  1.0
  Br  Br5  4  0.0000  0.4066  0.0000  1.0
  Br  Br6  2  0.0000  0.0000  0.0000  1.0
]