data_LaAlHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   124.53
_cell_angle_beta   117.42
_cell_angle_gamma   88.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlHg2
_chemical_formula_sum   'La1 Al1 Hg2'
_cell_volume   100.55
_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  0.45  0.0  0.7  1.0
  Al  Al0  1  0.0  0.0  0.68  1.0
  Hg  Hg1  1  0.45  0.0  0.16  1.0
  Hg  Hg2  1  0.0  0.0  0.75  1.0

data_LaAlHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.89
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   62.58
_cell_angle_beta   62.26
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlHg2
_chemical_formula_sum   'La1 Al1 Hg2'
_cell_volume   100.55
_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  0.25  0.45  0.3  1.0
  Al  Al1  1  0.68  0.0  0.32  1.0
  Hg  Hg2  1  0.72  0.45  0.84  1.0
  Hg  Hg3  1  0.75  0.0  0.25  1.0

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