data_[Hg1Te1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7499]
_cell_length_b [4.7613]
_cell_length_c [5.0307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [HgTeAu2]
_chemical_formula_sum '[Hg1 Te1 Au2]'
_cell_volume [113.6515]
_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
[
  Hg  Hg0  1  0.4976  0.0000  0.6114  1
  Te  Te1  1  0.1198  0.5000  0.2186  1
  Au  Au2  1  0.0021  0.0000  0.9790  1
  Au  Au3  1  0.8805  0.5000  0.6910  1
]