data_CuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   3.85
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2
_chemical_formula_sum   'Cu4 Hg8'
_cell_volume   244.98
_cell_formula_units_Z   4
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  0.22  0.96  0.5  1.0
  Cu  Cu1  1  0.68  0.88  0.67  1.0
  Cu  Cu2  1  0.92  0.96  0.99  1.0
  Cu  Cu3  1  0.38  0.88  0.16  1.0
  Hg  Hg4  1  0.03  0.96  0.74  1.0
  Hg  Hg5  1  0.27  0.88  0.57  1.0
  Hg  Hg6  1  0.33  0.96  0.09  1.0
  Hg  Hg7  1  0.57  0.88  0.92  1.0
  Hg  Hg8  1  0.17  0.96  0.26  1.0
  Hg  Hg9  1  0.13  0.88  0.43  1.0
  Hg  Hg10  1  0.47  0.96  0.23  1.0
  Hg  Hg11  1  0.43  0.88  0.4  1.0

data_CuHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.85
_cell_length_b   6.6
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuHg2
_chemical_formula_sum   'Cu4 Hg8'
_cell_volume   244.98
_cell_formula_units_Z   4
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  0.04  0.12  0.16  1.0
  Cu  Cu1  2  0.04  0.42  0.67  1.0
  Hg  Hg2  2  0.04  0.23  0.91  1.0
  Hg  Hg3  2  0.04  0.37  0.43  1.0
  Hg  Hg4  2  0.04  0.53  0.26  1.0
  Hg  Hg5  2  0.04  0.67  0.4  1.0

Cu Cu Cu Cu Hg Hg Hg Hg Hg Hg Hg Hg