data_Al5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Hg
_chemical_formula_sum   'Al5 Hg1'
_cell_volume   109.2
_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  0.31  0.0  0.45  1.0
  Al  Al1  1  0.88  0.53  0.45  1.0
  Al  Al2  1  0.35  0.86  0.45  1.0
  Al  Al3  1  0.54  0.46  0.0  1.0
  Al  Al4  1  0.0  0.93  0.0  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

data_Al5Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Hg
_chemical_formula_sum   'Al5 Hg1'
_cell_volume   109.2
_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  0.93  1.0
  Al  Al1  1  0.0  0.54  0.46  1.0
  Al  Al2  1  0.45  0.31  0.0  1.0
  Al  Al3  1  0.45  0.35  0.86  1.0
  Al  Al4  1  0.45  0.88  0.53  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

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