data_CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg
_chemical_formula_sum   'Cu2 Hg2'
_cell_volume   70.01
_cell_formula_units_Z   2
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  0.61  0.58  0.06  1.0
  Cu  Cu1  1  0.61  0.42  0.17  1.0
  Hg  Hg2  1  0.61  0.4  0.06  1.0
  Hg  Hg3  1  0.61  0.6  0.17  1.0

data_CuHg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.23
_cell_length_b   4.22
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   107.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuHg
_chemical_formula_sum   'Cu2 Hg2'
_cell_volume   70.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.42  0.44  0.42  1.0
  Hg  Hg1  2  0.4  0.56  0.4  1.0

Cu Cu Hg Hg