data_Hf(ScPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   142.07
_cell_angle_beta   142.07
_cell_angle_gamma   54.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(ScPt)2
_chemical_formula_sum   'Hf1 Sc2 Pt2'
_cell_volume   103.14
_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  0.0  1.0
  Sc  Sc3  1  0.0  0.11  0.89  1.0
  Sc  Sc4  1  0.11  0.0  0.89  1.0
  Pt  Pt1  1  0.0  0.0  0.05  1.0
  Pt  Pt2  1  0.0  0.0  0.5  1.0

data_Hf(ScPt)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   117.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf(ScPt)2
_chemical_formula_sum   'Hf2 Sc4 Pt4'
_cell_volume   206.29
_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  0.0  1.0
  Sc  Sc1  4  0.06  0.06  0.23  1.0
  Pt  Pt2  2  0.0  0.0  0.5  1.0
  Pt  Pt3  2  0.0  0.0  0.95  1.0

Hf Sc Sc Pt Pt
Hf Sc Sc Pt Pt 0 3 o o o 1 2 o o o 1 4 o o o 2 4 o o o 