data_Li2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.96
_cell_angle_alpha   96.38
_cell_angle_beta   96.38
_cell_angle_gamma   31.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HgIr
_chemical_formula_sum   'Li2 Hg1 Ir1'
_cell_volume   63.25
_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  0.08  0.0  0.1  1.0
  Li  Li3  1  0.89  0.0  0.65  1.0
  Hg  Hg0  1  0.42  0.0  0.52  1.0
  Ir  Ir1  1  0.99  0.0  0.1  1.0

data_Li2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.94
_cell_length_c   4.96
_cell_angle_alpha   96.38
_cell_angle_beta   90.0
_cell_angle_gamma   105.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HgIr
_chemical_formula_sum   'Li2 Hg1 Ir1'
_cell_volume   63.25
_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  0.11  0.35  1.0
  Li  Li1  1  0.0  0.92  0.9  1.0
  Hg  Hg2  1  0.0  0.58  0.48  1.0
  Ir  Ir3  1  0.0  0.01  0.9  1.0

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