data_CuHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.1
_cell_angle_alpha   102.33
_cell_angle_beta   102.33
_cell_angle_gamma   35.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAu2
_chemical_formula_sum   'Cu1 Hg1 Au2'
_cell_volume   71.03
_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  Cu2  1  0.15  0.0  0.55  1.0
  Hg  Hg3  1  0.86  0.0  0.29  1.0
  Au  Au0  1  0.25  0.0  0.93  1.0
  Au  Au1  1  0.4  0.0  0.65  1.0

data_CuHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.94
_cell_length_c   5.1
_cell_angle_alpha   102.33
_cell_angle_beta   90.0
_cell_angle_gamma   107.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAu2
_chemical_formula_sum   'Cu1 Hg1 Au2'
_cell_volume   71.03
_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  Cu0  1  0.0  0.85  0.45  1.0
  Hg  Hg1  1  0.0  0.14  0.71  1.0
  Au  Au2  1  0.0  0.6  0.35  1.0
  Au  Au3  1  0.0  0.75  0.07  1.0

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