data_AlCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   128.71
_cell_angle_beta   128.71
_cell_angle_gamma   75.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCdHg2
_chemical_formula_sum   'Al1 Cd1 Hg2'
_cell_volume   90.94
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.23  1.0
  Hg  Hg2  1  0.0  0.32  0.12  1.0
  Hg  Hg3  1  0.32  0.0  0.12  1.0

data_AlCdHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   127.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCdHg2
_chemical_formula_sum   'Al2 Cd2 Hg4'
_cell_volume   181.89
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cd  Cd1  2  0.0  0.0  0.23  1.0
  Hg  Hg2  4  0.34  0.34  0.8  1.0

Al Cd Hg Hg