data_HgPdPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   150.62
_cell_angle_beta   129.57
_cell_angle_gamma   59.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPdPt2
_chemical_formula_sum   'Hg1 Pd1 Pt2'
_cell_volume   67.58
_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  0.9  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.41  0.49  1.0
  Pt  Pt3  1  0.43  0.0  0.42  1.0

data_HgPdPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.81
_cell_length_c   5.65
_cell_angle_alpha   115.22
_cell_angle_beta   104.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPdPt2
_chemical_formula_sum   'Hg1 Pd1 Pt2'
_cell_volume   67.58
_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  0.9  0.9  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.42  0.98  1.0
  Pt  Pt3  1  0.59  0.08  0.08  1.0

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