data_LaAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.97
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Hg
_chemical_formula_sum   'La1 Al2 Hg1'
_cell_volume   92.93
_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
  La  La3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.65  0.98  0.16  1.0
  Al  Al1  1  0.65  0.98  0.96  1.0
  Hg  Hg2  1  0.0  0.0  0.56  1.0

data_LaAl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.97
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Hg
_chemical_formula_sum   'La1 Al2 Hg1'
_cell_volume   92.93
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.65  0.98  0.16  1.0
  Al  Al2  1  0.65  0.98  0.96  1.0
  Hg  Hg3  1  0.0  0.0  0.56  1.0

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