data_Li2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   22.63
_cell_angle_beta   22.63
_cell_angle_gamma   22.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HgB
_chemical_formula_sum   'Li2 Hg1 B1'
_cell_volume   64.38
_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  Li2  1  0.0  0.0  0.24  1.0
  Li  Li3  1  0.0  0.0  0.89  1.0
  Hg  Hg1  1  0.0  0.0  0.56  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Li2HgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   103.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2HgB
_chemical_formula_sum   'Li4 Hg2 B2'
_cell_volume   128.77
_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  0.11  1.0
  Li  Li1  2  0.0  0.0  0.76  1.0
  Hg  Hg2  2  0.0  0.0  0.44  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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