data_LiHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.85
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   33.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgIr2
_chemical_formula_sum   'Li1 Hg1 Ir2'
_cell_volume   62.32
_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  0.0  1.0
  Hg  Hg0  1  0.27  0.0  0.39  1.0
  Ir  Ir1  1  0.78  0.0  0.7  1.0
  Ir  Ir2  1  0.76  0.0  0.08  1.0

data_LiHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.85
_cell_length_c   4.86
_cell_angle_alpha   98.65
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHgIr2
_chemical_formula_sum   'Li1 Hg1 Ir2'
_cell_volume   62.32
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.39  0.27  1.0
  Ir  Ir2  1  0.0  0.08  0.76  1.0
  Ir  Ir3  1  0.0  0.7  0.78  1.0

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