data_HgAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   10.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu2Se
_chemical_formula_sum   'Hg1 Au2 Se1'
_cell_volume   83.62
_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  Hg2  1  0.78  0.0  0.23  1.0
  Au  Au0  1  0.78  0.0  0.99  1.0
  Au  Au1  1  0.0  0.0  0.78  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

data_HgAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   10.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAu2Se
_chemical_formula_sum   'Hg1 Au2 Se1'
_cell_volume   83.62
_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  0.78  0.0  0.23  1.0
  Au  Au1  1  0.0  0.0  0.78  1.0
  Au  Au2  1  0.78  0.0  0.99  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

Hg Au Au Se
Hg Au Au Se 0 3 + o o 1 2 + o o 1 3 + o + 