data_Al2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   8.16
_cell_angle_alpha   114.87
_cell_angle_beta   114.87
_cell_angle_gamma   31.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Hg
_chemical_formula_sum   'Al4 Hg2'
_cell_volume   117.94
_cell_formula_units_Z   2
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  0.44  0.0  0.23  1.0
  Al  Al1  1  0.21  0.0  0.54  1.0
  Al  Al2  1  0.37  0.0  0.08  1.0
  Al  Al3  1  0.23  0.0  0.87  1.0
  Hg  Hg4  1  0.6  0.0  0.18  1.0
  Hg  Hg5  1  0.02  0.0  0.91  1.0

data_Al2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.57
_cell_length_c   7.71
_cell_angle_alpha   73.91
_cell_angle_beta   78.8
_cell_angle_gamma   74.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Hg
_chemical_formula_sum   'Al4 Hg2'
_cell_volume   117.94
_cell_formula_units_Z   2
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  0.21  0.23  1.0
  Al  Al1  1  0.0  0.3  0.08  1.0
  Al  Al2  1  0.0  0.36  0.87  1.0
  Al  Al3  1  0.0  0.67  0.54  1.0
  Hg  Hg4  1  0.0  0.11  0.91  1.0
  Hg  Hg5  1  0.0  0.42  0.18  1.0

Al Al Al Al Hg Hg
Al Al Al Al Hg Hg 0 2 o o o 0 4 o o o 0 1 o o o 1 4 - o o 1 1 + - o 1 3 o o o 2 4 o o o 2 3 o o - 3 5 o o o 