data_ScTi2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Nb
_chemical_formula_sum   'Sc1 Ti2 Nb1'
_cell_volume   76.39
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.68  0.0  0.57  1.0
  Ti  Ti3  1  0.68  0.0  0.89  1.0
  Nb  Nb0  1  0.0  0.0  0.73  1.0

data_ScTi2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   9.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Nb
_chemical_formula_sum   'Sc1 Ti2 Nb1'
_cell_volume   76.39
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.68  0.0  0.57  1.0
  Ti  Ti2  1  0.68  0.0  0.89  1.0
  Nb  Nb3  1  0.0  0.0  0.73  1.0

Sc Ti Ti Nb