data_HfScPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.46
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   92.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScPt2
_chemical_formula_sum   'Hf1 Sc1 Pt2'
_cell_volume   72.49
_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  0.86  0.0  0.25  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.39  0.73  0.82  1.0
  Pt  Pt2  1  0.55  0.73  0.67  1.0

data_HfScPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   3.46
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   92.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScPt2
_chemical_formula_sum   'Hf1 Sc1 Pt2'
_cell_volume   72.49
_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  0.86  0.0  0.25  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.39  0.73  0.82  1.0
  Pt  Pt3  1  0.55  0.73  0.67  1.0

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