data_LaAl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   143.04
_cell_angle_beta   130.18
_cell_angle_gamma   63.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Hg
_chemical_formula_sum   'La1 Al2 Hg1'
_cell_volume   98.72
_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  0.91  0.0  0.74  1.0
  Al  Al1  1  0.0  0.53  0.37  1.0
  Hg  Hg2  1  0.0  0.0  0.11  1.0

data_LaAl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.07
_cell_length_c   6.01
_cell_angle_alpha   114.91
_cell_angle_beta   108.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Hg
_chemical_formula_sum   'La1 Al2 Hg1'
_cell_volume   98.72
_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  0.17  0.26  0.17  1.0
  Al  Al2  1  0.63  0.16  0.16  1.0
  Hg  Hg3  1  0.89  0.89  0.89  1.0

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