data_Cu2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgCl
_chemical_formula_sum   'Cu2 Hg1 Cl1'
_cell_volume   74.57
_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  0.72  0.0  0.1  1.0
  Cu  Cu2  1  0.0  0.0  0.37  1.0
  Hg  Hg3  1  0.72  0.0  0.31  1.0
  Cl  Cl0  1  0.0  0.0  0.52  1.0

data_Cu2HgCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgCl
_chemical_formula_sum   'Cu2 Hg1 Cl1'
_cell_volume   74.57
_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  0.0  0.37  1.0
  Cu  Cu1  1  0.72  0.0  0.1  1.0
  Hg  Hg2  1  0.72  0.0  0.31  1.0
  Cl  Cl3  1  0.0  0.0  0.52  1.0

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