data_[Tl2Hg6Au1]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2837]
_cell_length_b [3.5794]
_cell_length_c [13.2086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2Hg6Au]
_chemical_formula_sum '[Tl2 Hg6 Au1]'
_cell_volume [247.7286]
_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  0.6071  0.0000  0.3270  1
  Tl  Tl1  1  0.9932  0.0000  0.9991  1
  Hg  Hg2  1  0.0507  0.5000  0.2246  1
  Hg  Hg3  1  0.3402  0.0000  0.6199  1
  Hg  Hg4  1  0.4422  0.0000  0.8512  1
  Hg  Hg5  1  0.5125  0.5000  0.0893  1
  Hg  Hg6  1  0.8109  0.5000  0.5410  1
  Hg  Hg7  1  0.9106  0.5000  0.7727  1
  Au  Au8  1  0.2638  0.5000  0.4372  1
]