data_Cd4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   8.7
_cell_length_c   8.7
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4Hg
_chemical_formula_sum   'Cd16 Hg4'
_cell_volume   506.71
_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
  Cd  Cd0  1  0.32  0.68  0.68  1.0
  Cd  Cd1  1  0.34  0.34  0.34  1.0
  Cd  Cd2  1  0.68  0.68  0.32  1.0
  Cd  Cd3  1  0.68  0.32  0.68  1.0
  Cd  Cd4  1  0.0  0.0  0.46  1.0
  Cd  Cd5  1  0.0  0.0  0.59  1.0
  Cd  Cd6  1  0.0  0.46  0.0  1.0
  Cd  Cd7  1  0.0  0.59  0.0  1.0
  Cd  Cd8  1  0.59  0.0  0.0  1.0
  Cd  Cd9  1  0.46  0.0  0.0  1.0
  Cd  Cd10  1  0.0  0.02  0.51  1.0
  Cd  Cd11  1  0.02  0.0  0.51  1.0
  Cd  Cd12  1  0.02  0.51  0.0  1.0
  Cd  Cd13  1  0.0  0.51  0.02  1.0
  Cd  Cd14  1  0.51  0.02  0.0  1.0
  Cd  Cd15  1  0.51  0.0  0.02  1.0
  Hg  Hg16  1  0.66  0.34  0.34  1.0
  Hg  Hg17  1  0.68  0.68  0.68  1.0
  Hg  Hg18  1  0.34  0.34  0.66  1.0
  Hg  Hg19  1  0.34  0.66  0.34  1.0

data_Cd4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.21
_cell_length_b   14.21
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd4Hg
_chemical_formula_sum   'Cd48 Hg12'
_cell_volume   1520.13
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Cd  Cd0  18  0.0  0.49  0.51  1.0
  Cd  Cd1  9  0.06  0.53  0.53  1.0
  Cd  Cd2  9  0.1  0.55  0.23  1.0
  Cd  Cd3  9  0.18  0.36  0.82  1.0
  Cd  Cd4  3  0.0  0.0  0.34  1.0
  Hg  Hg5  9  0.21  0.1  0.45  1.0
  Hg  Hg6  3  0.0  0.0  0.68  1.0

Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Hg Hg Hg Hg