data_Al4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.1
_cell_length_b   8.1
_cell_length_c   8.1
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4Hg
_chemical_formula_sum   'Al16 Hg4'
_cell_volume   408.46
_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
  Al  Al0  1  0.1  0.1  0.1  1.0
  Al  Al1  1  0.43  0.57  0.57  1.0
  Al  Al2  1  0.57  0.43  0.57  1.0
  Al  Al3  1  0.57  0.57  0.43  1.0
  Al  Al4  1  0.0  0.0  0.12  1.0
  Al  Al5  1  0.0  0.0  0.23  1.0
  Al  Al6  1  0.0  0.12  0.0  1.0
  Al  Al7  1  0.0  0.23  0.0  1.0
  Al  Al8  1  0.12  0.0  0.0  1.0
  Al  Al9  1  0.23  0.0  0.0  1.0
  Al  Al10  1  0.67  0.0  0.34  1.0
  Al  Al11  1  0.0  0.67  0.34  1.0
  Al  Al12  1  0.0  0.34  0.67  1.0
  Al  Al13  1  0.67  0.34  0.0  1.0
  Al  Al14  1  0.34  0.67  0.0  1.0
  Al  Al15  1  0.34  0.0  0.67  1.0
  Hg  Hg16  1  0.57  0.57  0.57  1.0
  Hg  Hg17  1  0.89  0.11  0.11  1.0
  Hg  Hg18  1  0.11  0.89  0.11  1.0
  Hg  Hg19  1  0.11  0.11  0.89  1.0

data_Al4Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.22
_cell_length_b   13.22
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4Hg
_chemical_formula_sum   'Al48 Hg12'
_cell_volume   1225.38
_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
  Al  Al0  18  0.0  0.34  0.34  1.0
  Al  Al1  9  0.05  0.1  0.52  1.0
  Al  Al2  9  0.08  0.04  0.04  1.0
  Al  Al3  9  0.15  0.08  0.08  1.0
  Al  Al4  3  0.0  0.0  0.1  1.0
  Hg  Hg5  9  0.07  0.14  0.04  1.0
  Hg  Hg6  3  0.0  0.0  0.57  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Hg Hg Hg Hg