data_LiZn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn2Hg
_chemical_formula_sum   'Li1 Zn2 Hg1'
_cell_volume   68.91
_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
  Zn  Zn2  1  0.72  0.72  0.32  1.0
  Zn  Zn3  1  0.72  0.72  0.47  1.0
  Hg  Hg0  1  0.0  0.0  0.9  1.0

data_LiZn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZn2Hg
_chemical_formula_sum   'Li2 Zn4 Hg2'
_cell_volume   137.81
_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
  Li  Li0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.22  0.5  0.32  1.0
  Zn  Zn2  2  0.22  0.5  0.47  1.0
  Hg  Hg3  2  0.0  0.0  0.9  1.0

Li Zn Zn Hg
Li Zn Zn Hg 0 3 o o - 1 2 o o o 