data_LiHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.88
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Ge
_chemical_formula_sum   'Li1 Hg2 Ge1'
_cell_volume   86.11
_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  Li3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.1  0.44  0.31  1.0
  Hg  Hg2  1  0.07  0.44  0.44  1.0
  Ge  Ge0  1  0.09  0.0  0.87  1.0

data_LiHg2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.88
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHg2Ge
_chemical_formula_sum   'Li1 Hg2 Ge1'
_cell_volume   86.11
_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  0.07  0.44  0.44  1.0
  Hg  Hg2  1  0.1  0.44  0.31  1.0
  Ge  Ge3  1  0.09  0.0  0.87  1.0

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