data_Hf2ScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   136.4
_cell_angle_beta   136.4
_cell_angle_gamma   63.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScNi
_chemical_formula_sum   'Hf2 Sc1 Ni1'
_cell_volume   76.18
_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  0.03  0.0  0.32  1.0
  Hf  Hf1  1  0.0  0.0  0.64  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.03  0.32  1.0

data_Hf2ScNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.45
_cell_angle_alpha   111.8
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScNi
_chemical_formula_sum   'Hf2 Sc1 Ni1'
_cell_volume   76.18
_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  0.36  0.0  0.36  1.0
  Hf  Hf1  1  0.68  0.0  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.7  0.03  0.7  1.0

Hf Hf Sc Ni