data_HgIr2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   3.88
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgIr2Pt
_chemical_formula_sum   'Hg1 Ir2 Pt1'
_cell_volume   65.86
_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  0.01  1.0
  Ir  Ir1  1  0.41  0.94  0.66  1.0
  Ir  Ir2  1  0.41  0.94  0.35  1.0
  Pt  Pt3  1  0.0  0.0  0.0  1.0

data_HgIr2Pt
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.82
_cell_length_b   6.01
_cell_length_c   3.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HgIr2Pt
_chemical_formula_sum   'Hg1 Ir2 Pt1'
_cell_volume   65.86
_cell_formula_units_Z   1
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  1  0.0  0.5  0.0  1.0
  Ir  Ir1  2  0.41  0.16  0.94  1.0
  Pt  Pt2  1  0.0  0.5  0.0  1.0

Hg Ir Ir Pt
Hg Ir Ir Pt 0 3 o o o 1 2 o o o 