data_LiHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   4.78
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   103.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgMo2
_chemical_formula_sum   'Li1 Hg1 Mo2'
_cell_volume   66.14
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.38  0.0  0.52  1.0
  Mo  Mo2  1  0.07  0.39  0.16  1.0
  Mo  Mo3  1  0.44  0.39  0.88  1.0

data_LiHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.78
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   103.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgMo2
_chemical_formula_sum   'Li1 Hg1 Mo2'
_cell_volume   66.14
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.38  0.0  0.52  1.0
  Mo  Mo2  1  0.07  0.39  0.16  1.0
  Mo  Mo3  1  0.44  0.39  0.88  1.0

Li Hg Mo Mo
Li Hg Mo Mo 0 3 - o - 0 3 o o - 0 1 - o - 0 1 o o o 0 1 o o - 0 2 o o o 1 2 o o o 1 1 + o o 1 3 o o o 2 3 - o - 2 3 o o - 