data_Cd4Hg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.66
_cell_length_b   10.66
_cell_length_c   10.66
_cell_angle_alpha   158.12
_cell_angle_beta   158.12
_cell_angle_gamma   31.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd4Hg3
_chemical_formula_sum   'Cd4 Hg3'
_cell_volume   168.11
_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
  Cd  Cd0  1  0.0  0.0  0.95  1.0
  Cd  Cd1  1  0.0  0.0  0.82  1.0
  Cd  Cd2  1  0.0  0.0  0.72  1.0
  Cd  Cd3  1  0.0  0.0  0.58  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.9  1.0
  Hg  Hg6  1  0.0  0.0  0.64  1.0

data_Cd4Hg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd4Hg3
_chemical_formula_sum   'Cd8 Hg6'
_cell_volume   336.21
_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
  Cd  Cd0  2  0.0  0.0  0.05  1.0
  Cd  Cd1  2  0.0  0.0  0.18  1.0
  Cd  Cd2  2  0.0  0.0  0.28  1.0
  Cd  Cd3  2  0.0  0.0  0.42  1.0
  Hg  Hg4  2  0.0  0.0  0.0  1.0
  Hg  Hg5  2  0.0  0.0  0.1  1.0
  Hg  Hg6  2  0.0  0.0  0.36  1.0

Cd Cd Cd Cd Hg Hg Hg
Cd Cd Cd Cd Hg Hg Hg 0 5 o o o 0 4 o o + 1 2 o o o 1 5 o o o 2 6 o o o 3 6 o o o 