data_Hg5Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   21.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Ir
_chemical_formula_sum   'Hg5 Ir1'
_cell_volume   131.82
_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  0.32  0.0  0.4  1.0
  Hg  Hg1  1  0.32  0.0  0.58  1.0
  Hg  Hg2  1  0.32  0.0  0.12  1.0
  Hg  Hg3  1  0.0  0.0  0.35  1.0
  Hg  Hg4  1  0.0  0.0  0.21  1.0
  Ir  Ir5  1  0.0  0.0  0.47  1.0

data_Hg5Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.64
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Ir
_chemical_formula_sum   'Hg5 Ir1'
_cell_volume   131.82
_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  0.42  0.32  0.42  1.0
  Hg  Hg1  1  0.6  0.32  0.6  1.0
  Hg  Hg2  1  0.65  0.0  0.65  1.0
  Hg  Hg3  1  0.79  0.0  0.79  1.0
  Hg  Hg4  1  0.88  0.32  0.88  1.0
  Ir  Ir5  1  0.53  0.0  0.53  1.0

Hg Hg Hg Hg Hg Ir