data_Cu2HgCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.48
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   93.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgCl
_chemical_formula_sum   'Cu2 Hg1 Cl1'
_cell_volume   74.09
_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  0.33  0.74  0.82  1.0
  Cu  Cu2  1  0.81  0.74  0.26  1.0
  Hg  Hg3  1  0.57  0.0  0.04  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cu2HgCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   3.5
_cell_length_c   6.08
_cell_angle_alpha   93.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgCl
_chemical_formula_sum   'Cu2 Hg1 Cl1'
_cell_volume   74.09
_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  0.26  0.19  0.74  1.0
  Cu  Cu1  1  0.26  0.67  0.18  1.0
  Hg  Hg2  1  0.0  0.43  0.96  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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