data_LiHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgGe2
_chemical_formula_sum   'Li1 Hg1 Ge2'
_cell_volume   78.55
_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  0.94  1.0
  Hg  Hg2  1  0.01  0.0  0.94  1.0
  Ge  Ge0  1  0.01  0.0  0.04  1.0
  Ge  Ge1  1  0.0  0.0  0.47  1.0

data_LiHgGe2
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   4.73
_cell_length_c   8.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   LiHgGe2
_chemical_formula_sum   'Li2 Hg2 Ge4'
_cell_volume   157.1
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.06  1.0
  Hg  Hg1  2  0.0  0.0  0.06  1.0
  Ge  Ge2  2  0.0  0.0  0.53  1.0
  Ge  Ge3  2  0.0  0.0  0.96  1.0

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