data_[Hg6Au2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4894]
_cell_length_b [8.2130]
_cell_length_c [8.3131]
_cell_angle_alpha [63.2578]
_cell_angle_beta [71.3257]
_cell_angle_gamma [86.7306]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg3AuSe]
_chemical_formula_sum '[Hg6 Au2 Se2]'
_cell_volume [315.3954]
_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
[
  Hg  Hg0  2  0.0929  0.8986  0.3853  1
  Hg  Hg1  2  0.2736  0.3369  0.8111  1
  Hg  Hg2  2  0.3217  0.8124  0.8322  1
  Au  Au3  1  0.0000  0.0000  0.0000  1
  Au  Au4  1  0.5000  0.0000  0.0000  1
  Se  Se5  2  0.4905  0.3371  0.3864  1
]