data_HgAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.11
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   94.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAuSe2
_chemical_formula_sum   'Hg1 Au1 Se2'
_cell_volume   92.78
_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  Hg1  1  0.84  0.06  0.01  1.0
  Au  Au0  1  0.59  0.0  0.95  1.0
  Se  Se2  1  0.85  0.0  0.14  1.0
  Se  Se3  1  0.61  0.06  0.55  1.0

data_HgAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.11
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   94.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAuSe2
_chemical_formula_sum   'Hg1 Au1 Se2'
_cell_volume   92.78
_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  0.84  0.06  0.01  1.0
  Au  Au1  1  0.59  0.0  0.95  1.0
  Se  Se2  1  0.61  0.06  0.55  1.0
  Se  Se3  1  0.85  0.0  0.14  1.0

Hg Au Se Se