data_Cu5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Hg
_chemical_formula_sum   'Cu5 Hg1'
_cell_volume   85.95
_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  0.22  0.12  0.07  1.0
  Cu  Cu1  1  0.45  0.41  0.0  1.0
  Cu  Cu2  1  0.78  0.12  0.07  1.0
  Cu  Cu3  1  0.45  0.0  0.07  1.0
  Cu  Cu4  1  0.0  0.83  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

data_Cu5Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5Hg
_chemical_formula_sum   'Cu5 Hg1'
_cell_volume   85.95
_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  0.83  1.0
  Cu  Cu1  1  0.0  0.45  0.41  1.0
  Cu  Cu2  1  0.07  0.22  0.12  1.0
  Cu  Cu3  1  0.07  0.45  0.0  1.0
  Cu  Cu4  1  0.07  0.78  0.12  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

Cu Cu Cu Cu Cu Hg