data_HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.64
_cell_angle_alpha   106.36
_cell_angle_beta   106.36
_cell_angle_gamma   27.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr
_chemical_formula_sum   'Hg3 Ir3'
_cell_volume   107.27
_cell_formula_units_Z   3
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  0.57  0.0  0.32  1.0
  Hg  Hg1  1  0.89  0.0  0.67  1.0
  Hg  Hg2  1  0.12  0.0  0.08  1.0
  Ir  Ir3  1  0.78  0.0  0.12  1.0
  Ir  Ir4  1  0.1  0.0  0.48  1.0
  Ir  Ir5  1  0.23  0.0  0.46  1.0

data_HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   6.02
_cell_length_c   6.64
_cell_angle_alpha   106.36
_cell_angle_beta   90.0
_cell_angle_gamma   103.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr
_chemical_formula_sum   'Hg3 Ir3'
_cell_volume   107.27
_cell_formula_units_Z   3
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  0.11  0.33  1.0
  Hg  Hg1  1  0.0  0.43  0.68  1.0
  Hg  Hg2  1  0.0  0.88  0.92  1.0
  Ir  Ir3  1  0.0  0.22  0.88  1.0
  Ir  Ir4  1  0.0  0.77  0.54  1.0
  Ir  Ir5  1  0.0  0.9  0.52  1.0

Hg Hg Hg Ir Ir Ir