data_[Hg2Au2Se2]
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 [4.8683]
_cell_length_b [4.9629]
_cell_length_c [7.7090]
_cell_angle_alpha [106.8120]
_cell_angle_beta [104.7523]
_cell_angle_gamma [94.4985]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgAuSe]
_chemical_formula_sum '[Hg2 Au2 Se2]'
_cell_volume [170.0754]
_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  0.1027  0.1084  0.8845  1.0
  Au  Au1  1  0.0000  0.5000  0.5000  1.0
  Au  Au2  1  0.5000  0.0000  0.5000  1.0
  Se  Se3  2  0.3871  0.3967  0.7331  1.0
]