data_YScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   30.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScTi2
_chemical_formula_sum   'Y1 Sc1 Ti2'
_cell_volume   90.17
_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
  Y  Y3  1  0.4  0.0  0.83  1.0
  Sc  Sc0  1  0.0  0.0  0.85  1.0
  Ti  Ti1  1  0.4  0.0  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.47  1.0

data_YScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.79
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   105.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YScTi2
_chemical_formula_sum   'Y1 Sc1 Ti2'
_cell_volume   90.17
_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
  Y  Y0  1  0.17  0.4  0.17  1.0
  Sc  Sc1  1  0.15  0.0  0.15  1.0
  Ti  Ti2  1  0.53  0.0  0.53  1.0
  Ti  Ti3  1  0.75  0.4  0.75  1.0

Y Sc Ti Ti