data_HfHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   4.72
_cell_angle_alpha   105.74
_cell_angle_beta   105.74
_cell_angle_gamma   34.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgIr2
_chemical_formula_sum   'Hf1 Hg1 Ir2'
_cell_volume   70.0
_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
  Hf  Hf0  1  0.26  0.0  0.03  1.0
  Hg  Hg1  1  0.55  0.0  0.6  1.0
  Ir  Ir2  1  0.83  0.0  0.39  1.0
  Ir  Ir3  1  0.03  0.0  0.31  1.0

data_HfHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.72
_cell_length_c   5.24
_cell_angle_alpha   105.74
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgIr2
_chemical_formula_sum   'Hf1 Hg1 Ir2'
_cell_volume   70.0
_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
  Hf  Hf0  1  0.0  0.03  0.26  1.0
  Hg  Hg1  1  0.0  0.6  0.55  1.0
  Ir  Ir2  1  0.0  0.31  0.03  1.0
  Ir  Ir3  1  0.0  0.39  0.83  1.0

Hf Hg Ir Ir
Hf Hg Ir Ir 0 3 o o o 1 2 o o o 2 3 + o o 