data_LaHgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgAu2
_chemical_formula_sum   'La1 Hg1 Au2'
_cell_volume   95.23
_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
  Hg  Hg2  1  0.0  0.0  0.61  1.0
  Au  Au0  1  0.46  0.0  0.88  1.0
  Au  Au1  1  0.46  0.0  0.33  1.0

data_LaHgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHgAu2
_chemical_formula_sum   'La1 Hg1 Au2'
_cell_volume   95.23
_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
  Hg  Hg1  1  0.0  0.0  0.61  1.0
  Au  Au2  1  0.46  0.0  0.33  1.0
  Au  Au3  1  0.46  0.0  0.88  1.0

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