data_La2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   8.47
_cell_angle_alpha   27.15
_cell_angle_beta   27.15
_cell_angle_gamma   27.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2FeHg
_chemical_formula_sum   'La2 Fe1 Hg1'
_cell_volume   111.6
_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  La2  1  0.0  0.0  0.63  1.0
  La  La3  1  0.0  0.0  0.83  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.23  1.0

data_La2FeHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   3.98
_cell_length_c   8.47
_cell_angle_alpha   90.0
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2FeHg
_chemical_formula_sum   'La4 Fe2 Hg2'
_cell_volume   223.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.17  1.0
  La  La1  2  0.0  0.0  0.37  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.77  1.0

La La Fe Hg
La La Fe Hg 0 1 o o o 1 2 o o + 2 3 o o o 