data_HfSc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   145.03
_cell_angle_beta   132.19
_cell_angle_gamma   60.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Au
_chemical_formula_sum   'Hf1 Sc2 Au1'
_cell_volume   84.89
_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  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.76  0.0  0.77  1.0
  Sc  Sc3  1  0.0  0.38  0.3  1.0
  Au  Au0  1  0.0  0.0  0.07  1.0

data_HfSc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.75
_cell_length_c   5.87
_cell_angle_alpha   113.91
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Au
_chemical_formula_sum   'Hf1 Sc2 Au1'
_cell_volume   84.89
_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  Sc1  1  0.0  0.77  0.0  1.0
  Sc  Sc2  1  0.62  0.92  0.92  1.0
  Au  Au3  1  0.0  0.07  0.07  1.0

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