data_Al2HgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgBi
_chemical_formula_sum   'Al2 Hg1 Bi1'
_cell_volume   93.07
_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  0.26  0.0  0.34  1.0
  Al  Al1  1  0.0  0.0  0.72  1.0
  Hg  Hg3  1  0.0  0.0  0.78  1.0
  Bi  Bi2  1  0.26  0.0  0.51  1.0

data_Al2HgBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2HgBi
_chemical_formula_sum   'Al2 Hg1 Bi1'
_cell_volume   93.07
_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  0.72  1.0
  Al  Al1  1  0.26  0.0  0.34  1.0
  Hg  Hg2  1  0.0  0.0  0.78  1.0
  Bi  Bi3  1  0.26  0.0  0.51  1.0

Al Al Hg Bi
Al Al Hg Bi 0 3 o o o 1 2 o o o 