data_Hf2PPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   7.03
_cell_angle_alpha   29.97
_cell_angle_beta   29.97
_cell_angle_gamma   29.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PPt
_chemical_formula_sum   'Hf2 P1 Pt1'
_cell_volume   76.73
_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
  Hf  Hf0  1  0.0  0.0  0.11  1.0
  Hf  Hf1  1  0.0  0.0  0.01  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.06  1.0

data_Hf2PPt
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   3.63
_cell_length_c   7.03
_cell_angle_alpha   90.0
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2PPt
_chemical_formula_sum   'Hf4 P2 Pt2'
_cell_volume   153.46
_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
  Hf  Hf0  2  0.0  0.0  0.89  1.0
  Hf  Hf1  2  0.0  0.0  0.99  1.0
  P  P2  2  0.0  0.0  0.0  1.0
  Pt  Pt3  2  0.0  0.0  0.94  1.0

Hf Hf P Pt
Hf Hf P Pt 0 3 o o o 1 2 o o o 1 3 o o o 