data_HgIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr3
_chemical_formula_sum   'Hg2 Ir6'
_cell_volume   127.83
_cell_formula_units_Z   2
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  0.26  0.16  1.0
  Hg  Hg1  1  0.83  0.63  0.47  1.0
  Ir  Ir2  1  0.0  0.59  0.47  1.0
  Ir  Ir3  1  0.45  0.1  0.47  1.0
  Ir  Ir4  1  0.55  0.1  0.47  1.0
  Ir  Ir5  1  0.83  0.31  0.16  1.0
  Ir  Ir6  1  0.37  0.79  0.16  1.0
  Ir  Ir7  1  0.28  0.79  0.16  1.0

data_HgIr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.62
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgIr3
_chemical_formula_sum   'Hg2 Ir6'
_cell_volume   127.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.41  0.18  1.0
  Ir  Ir1  2  0.16  0.04  0.65  1.0
  Ir  Ir2  2  0.16  0.13  0.65  1.0
  Ir  Ir3  2  0.16  0.59  0.14  1.0

Hg Hg Ir Ir Ir Ir Ir Ir