data_Li2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HgB
_chemical_formula_sum   'Li2 Hg1 B1'
_cell_volume   54.03
_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  0.84  0.0  1.0  1.0
  Li  Li3  1  0.0  0.84  1.0  1.0
  Hg  Hg1  1  0.84  0.84  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Li2HgB
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.99
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Li2HgB
_chemical_formula_sum   'Li4 Hg2 B2'
_cell_volume   108.06
_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, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  4  0.0  0.08  0.92  1.0
  Hg  Hg1  2  0.0  0.0  0.84  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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