data_LaScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.04
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTi2
_chemical_formula_sum   'La1 Sc1 Ti2'
_cell_volume   93.36
_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
  La  La0  1  0.92  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.23  0.52  0.2  1.0
  Ti  Ti3  1  0.61  0.52  0.81  1.0

data_LaScTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.04
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaScTi2
_chemical_formula_sum   'La1 Sc1 Ti2'
_cell_volume   93.36
_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
  La  La0  1  0.92  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.23  0.52  0.2  1.0
  Ti  Ti3  1  0.61  0.52  0.81  1.0

La Sc Ti Ti
LaScTi2 crystallizes in the triclinic P1 space group. La(1) is bonded in a single-bond geometry to one Sc(1), two equivalent Ti(2), and four equivalent Ti(1) atoms. The La(1)-Sc(1) bond length is 0.25 Å. There is one shorter (2.78 Å) and one longer (2.96 Å) La(1)-Ti(2) bond length. There are a spread of La(1)-Ti(1) bond distances ranging from 2.78-3.73 Å. Sc(1) is bonded in a single-bond geometry to one La(1), two equivalent Ti(1), and four equivalent Ti(2) atoms. There is one shorter (2.73 Å) and one longer (2.92 Å) Sc(1)-Ti(1) bond length. There are a spread of Sc(1)-Ti(2) bond distances ranging from 2.85-3.57 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to four equivalent La(1), two equivalent Sc(1), two equivalent Ti(1), and three equivalent Ti(2) atoms. Both Ti(1)-Ti(1) bond lengths are 3.08 Å. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.75-3.68 Å. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to two equivalent La(1), four equivalent Sc(1), two equivalent Ti(2), and three equivalent Ti(1) atoms. Both Ti(2)-Ti(2) bond lengths are 3.08 Å.