data_HfZrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.56
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrPt2
_chemical_formula_sum   'Hf1 Zr1 Pt2'
_cell_volume   76.98
_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  0.78  0.78  0.85  1.0
  Zr  Zr3  1  0.0  0.0  0.78  1.0
  Pt  Pt1  1  0.0  0.0  0.92  1.0
  Pt  Pt2  1  0.78  0.78  0.65  1.0

data_HfZrPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZrPt2
_chemical_formula_sum   'Hf2 Zr2 Pt4'
_cell_volume   153.97
_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  0.28  0.5  0.85  1.0
  Zr  Zr1  2  0.0  0.0  0.78  1.0
  Pt  Pt2  2  0.0  0.0  0.92  1.0
  Pt  Pt3  2  0.28  0.5  0.65  1.0

Hf Zr Pt Pt
Hf Zr Pt Pt 0 1 + + o 0 3 o o o 0 2 + + o 1 2 o o o 1 3 - - o 