data_Hf2BPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   131.71
_cell_angle_beta   112.98
_cell_angle_gamma   86.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BPt
_chemical_formula_sum   'Hf2 B1 Pt1'
_cell_volume   68.12
_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  Hf1  1  0.92  0.0  0.53  1.0
  Hf  Hf2  1  0.0  0.59  0.89  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.0  0.0  0.41  1.0

data_Hf2BPt
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   67.02
_cell_angle_beta   65.85
_cell_angle_gamma   65.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BPt
_chemical_formula_sum   'Hf2 B1 Pt1'
_cell_volume   68.12
_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  0.61  0.92  0.47  1.0
  Hf  Hf1  1  0.89  0.0  0.71  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pt  Pt3  1  0.41  0.0  0.59  1.0

Hf Hf B Pt
Hf Hf B Pt 0 3 + o o 1 2 o + + 1 3 o + + 2 3 o o o 