data_HgGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   3.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2Ir
_chemical_formula_sum   'Hg1 Ge2 Ir1'
_cell_volume   72.01
_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
  Hg  Hg2  1  0.98  0.0  0.0  1.0
  Ge  Ge0  1  0.49  0.89  0.6  1.0
  Ge  Ge1  1  0.49  0.11  0.6  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_HgGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   103.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGe2Ir
_chemical_formula_sum   'Hg1 Ge2 Ir1'
_cell_volume   72.01
_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
  Hg  Hg0  1  0.0  0.98  0.0  1.0
  Ge  Ge1  1  0.6  0.49  0.11  1.0
  Ge  Ge2  1  0.6  0.49  0.89  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

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