data_LiHgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   138.51
_cell_angle_beta   132.03
_cell_angle_gamma   65.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgB
_chemical_formula_sum   'Li1 Hg1 B1'
_cell_volume   41.84
_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  0.47  1.0
  Hg  Hg1  1  0.0  0.0  0.99  1.0
  B  B0  1  0.0  0.0  0.43  1.0

data_LiHgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.59
_cell_length_c   4.42
_cell_angle_alpha   113.98
_cell_angle_beta   110.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgB
_chemical_formula_sum   'Li1 Hg1 B1'
_cell_volume   41.84
_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  0.53  0.53  0.53  1.0
  Hg  Hg1  1  0.01  0.01  0.01  1.0
  B  B2  1  0.57  0.57  0.57  1.0

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