data_ZrSc2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ti
_chemical_formula_sum   'Zr1 Sc2 Ti1'
_cell_volume   88.85
_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
  Zr  Zr3  1  0.13  0.0  0.0  1.0
  Sc  Sc0  1  0.56  0.74  0.57  1.0
  Sc  Sc1  1  0.56  0.26  0.57  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0

data_ZrSc2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   110.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ti
_chemical_formula_sum   'Zr1 Sc2 Ti1'
_cell_volume   88.85
_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
  Zr  Zr0  1  -0.0  0.13  0.0  1.0
  Sc  Sc1  1  0.57  0.56  0.74  1.0
  Sc  Sc2  1  0.57  0.56  0.26  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

Zr Sc Sc Ti
Sc2ZrTi crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Zr(1), and two equivalent Ti(1) atoms. Both Sc(1)-Sc(1) bond lengths are 3.15 Å. There is one shorter (2.68 Å) and one longer (2.81 Å) Sc(1)-Sc(2) bond length. There is one shorter (3.45 Å) and one longer (3.65 Å) Sc(1)-Zr(1) bond length. There is one shorter (2.67 Å) and one longer (2.94 Å) Sc(1)-Ti(1) bond length. In the second Sc site, Sc(2) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Zr(1), and two equivalent Ti(1) atoms. Both Sc(2)-Sc(2) bond lengths are 3.15 Å. There is one shorter (2.67 Å) and one longer (2.94 Å) Sc(2)-Zr(1) bond length. There is one shorter (3.45 Å) and one longer (3.65 Å) Sc(2)-Ti(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Ti(1) atom. The Zr(1)-Ti(1) bond length is 0.70 Å. Ti(1) is bonded in a single-bond geometry to two equivalent Sc(1), two equivalent Sc(2), and one Zr(1) atom.