data_HgIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr3
_chemical_formula_sum   'Hg1 Ir3'
_cell_volume   65.34
_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  0.0  0.85  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.38  0.0  0.28  1.0
  Ir  Ir3  1  0.38  0.0  0.43  1.0

data_HgIr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.8
_cell_length_b   4.8
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgIr3
_chemical_formula_sum   'Hg2 Ir6'
_cell_volume   130.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.15  1.0
  Ir  Ir1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.12  0.5  0.57  1.0
  Ir  Ir3  2  0.12  0.5  0.72  1.0

Hg Ir Ir Ir