data_HgMoAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoAu
_chemical_formula_sum   'Hg1 Mo1 Au1'
_cell_volume   55.35
_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  0.39  0.38  0.58  1.0
  Mo  Mo2  1  0.0  0.0  0.85  1.0
  Au  Au0  1  1.0  0.76  0.36  1.0

data_HgMoAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgMoAu
_chemical_formula_sum   'Hg1 Mo1 Au1'
_cell_volume   55.35
_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  0.58  0.39  0.38  1.0
  Mo  Mo1  1  0.85  0.0  0.0  1.0
  Au  Au2  1  0.36  1.0  0.76  1.0

Hg Mo Au
Hg Mo Au 0 1 o o o 1 2 - - o 1 2 - - + 