data_HfScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   5.97
_cell_length_c   3.15
_cell_angle_alpha   75.7
_cell_angle_beta   73.83
_cell_angle_gamma   30.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScNi
_chemical_formula_sum   'Hf1 Sc1 Ni1'
_cell_volume   55.23
_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  0.16  0.3  0.87  1.0
  Sc  Sc2  1  0.16  0.3  0.64  1.0
  Ni  Ni1  1  0.16  0.3  0.76  1.0

data_HfScNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   11.14
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   133.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScNi
_chemical_formula_sum   'Hf2 Sc2 Ni2'
_cell_volume   110.47
_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  0.17  0.5  0.97  1.0
  Sc  Sc1  2  0.41  0.5  0.21  1.0
  Ni  Ni2  2  0.28  0.5  0.08  1.0

Hf Sc Ni
Hf Sc Ni 0 2 o o o 1 2 o o o 