data_Cu2HgAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgAu
_chemical_formula_sum   'Cu2 Hg1 Au1'
_cell_volume   64.16
_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
  Cu  Cu1  1  0.98  0.0  0.5  1.0
  Cu  Cu2  1  0.0  0.0  0.01  1.0
  Hg  Hg3  1  0.98  0.0  0.02  1.0
  Au  Au0  1  0.0  0.0  0.62  1.0

data_Cu2HgAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.23
_cell_length_b   3.96
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2HgAu
_chemical_formula_sum   'Cu4 Hg2 Au2'
_cell_volume   128.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+524/545, -y, z'
  3  'x, -y, z'
  4  '-x+524/545, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+461/999, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+461/999, y+1/2, 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
  Cu  Cu0  2  0.48  0.5  0.5  1.0
  Cu  Cu1  2  0.49  0.5  0.01  1.0
  Hg  Hg2  2  0.48  0.5  0.02  1.0
  Au  Au3  2  0.49  0.5  0.62  1.0

Cu Cu Hg Au
Cu Cu Hg Au 0 3 + o o 1 2 - o o 