data_Li2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   131.12
_cell_angle_beta   131.12
_cell_angle_gamma   71.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HgIr
_chemical_formula_sum   'Li2 Hg1 Ir1'
_cell_volume   62.53
_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  1.0  0.96  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  1.0  0.0  0.96  1.0
  Ir  Ir1  1  0.0  0.0  0.92  1.0

data_Li2HgIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   125.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2HgIr
_chemical_formula_sum   'Li4 Hg2 Ir2'
_cell_volume   125.06
_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+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  0.0  1.0
  Li  Li1  2  0.04  0.0  0.04  1.0
  Hg  Hg2  2  0.04  0.0  0.04  1.0
  Ir  Ir3  2  0.08  0.0  0.08  1.0
