data_LaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   4.8
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Mo
_chemical_formula_sum   'La1 Hg2 Mo1'
_cell_volume   90.68
_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  0.5  0.0  0.94  1.0
  Hg  Hg0  1  0.11  0.4  0.33  1.0
  Hg  Hg1  1  0.1  0.4  0.55  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_LaHg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.8
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Mo
_chemical_formula_sum   'La1 Hg2 Mo1'
_cell_volume   90.68
_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  0.5  0.0  0.94  1.0
  Hg  Hg1  1  0.1  0.4  0.55  1.0
  Hg  Hg2  1  0.11  0.4  0.33  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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