data_Al3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   116.77
_cell_angle_beta   116.77
_cell_angle_gamma   116.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Hg
_chemical_formula_sum   'Al3 Hg1'
_cell_volume   77.46
_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  0.72  0.01  1.0
  Al  Al1  1  0.36  0.64  0.01  1.0
  Al  Al2  1  0.64  0.64  0.01  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

data_Al3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   116.77
_cell_angle_beta   100.47
_cell_angle_gamma   100.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Hg
_chemical_formula_sum   'Al3 Hg1'
_cell_volume   77.46
_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  0.01  0.36  0.37  1.0
  Al  Al1  1  0.01  0.65  0.37  1.0
  Al  Al2  1  0.01  0.01  0.28  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

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