data_HgIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   9.33
_cell_angle_alpha   17.74
_cell_angle_beta   17.74
_cell_angle_gamma   17.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIrPd2
_chemical_formula_sum   'Hg1 Ir1 Pd2'
_cell_volume   65.74
_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  0.76  1.0
  Ir  Ir1  1  0.0  0.0  1.0  1.0
  Pd  Pd2  1  0.0  0.0  0.5  1.0
  Pd  Pd3  1  0.0  0.0  0.57  1.0

data_HgIrPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   2.88
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgIrPd2
_chemical_formula_sum   'Hg2 Ir2 Pd4'
_cell_volume   131.48
_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  0.24  1.0
  Pd  Pd1  2  -0.0  0.0  0.43  1.0
  Ir  Ir2  2  -0.0  0.0  0.0  1.0
  Pd  Pd3  2  0.0  0.0  0.5  1.0

Hg Ir Pd Pd
Hg Ir Pd Pd 0 3 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 