data_HfSc2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.58
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Ni
_chemical_formula_sum   'Hf1 Sc2 Ni1'
_cell_volume   77.69
_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  0.29  0.31  1.0
  Sc  Sc2  1  0.84  0.29  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.84  0.0  0.31  1.0

data_HfSc2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.58
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Ni
_chemical_formula_sum   'Hf1 Sc2 Ni1'
_cell_volume   77.69
_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  0.29  0.31  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.84  0.29  0.0  1.0
  Ni  Ni3  1  0.84  0.0  0.31  1.0

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