data_CuHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.41
_cell_length_b   11.41
_cell_length_c   11.41
_cell_angle_alpha   163.86
_cell_angle_beta   163.86
_cell_angle_gamma   22.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg4
_chemical_formula_sum   'Cu1 Hg4'
_cell_volume   114.86
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.49  1.0
  Hg  Hg2  1  0.0  0.0  0.11  1.0
  Hg  Hg3  1  0.0  0.0  0.26  1.0
  Hg  Hg4  1  0.0  0.0  0.89  1.0

data_CuHg4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.41
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuHg4
_chemical_formula_sum   'Cu2 Hg8'
_cell_volume   229.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.11  0.0  0.11  1.0
  Hg  Hg2  2  0.26  0.0  0.26  1.0
  Hg  Hg3  2  0.39  0.5  0.89  1.0
  Hg  Hg4  2  0.49  0.0  0.49  1.0

Cu Hg Hg Hg Hg