data_HgIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIrCl2
_chemical_formula_sum   'Hg1 Ir1 Cl2'
_cell_volume   90.72
_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  0.73  0.0  0.27  1.0
  Ir  Ir3  1  0.0  0.0  0.19  1.0
  Cl  Cl0  1  0.73  0.0  0.64  1.0
  Cl  Cl1  1  0.0  0.0  0.18  1.0

data_HgIrCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.43
_cell_length_b   5.98
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgIrCl2
_chemical_formula_sum   'Hg2 Ir2 Cl4'
_cell_volume   181.45
_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  0.23  0.5  0.27  1.0
  Ir  Ir1  2  0.0  0.0  0.19  1.0
  Cl  Cl2  2  0.0  0.0  0.18  1.0
  Cl  Cl3  2  0.23  0.5  0.64  1.0

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