data_HfScTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.74
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTa2
_chemical_formula_sum   'Hf1 Sc1 Ta2'
_cell_volume   80.97
_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  0.93  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.46  0.37  0.5  1.0
  Ta  Ta3  1  0.46  0.37  0.35  1.0

data_HfScTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.74
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTa2
_chemical_formula_sum   'Hf1 Sc1 Ta2'
_cell_volume   80.97
_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  0.93  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.46  0.37  0.35  1.0
  Ta  Ta3  1  0.46  0.37  0.5  1.0

Hf Sc Ta Ta
Hf Sc Ta Ta 0 1 o o + 2 3 o o o 