data_MgScTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScTi2
_chemical_formula_sum   'Mg1 Sc1 Ti2'
_cell_volume   80.46
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.01  0.0  0.0  1.0
  Ti  Ti2  1  0.5  0.76  0.5  1.0
  Ti  Ti3  1  0.5  0.24  0.5  1.0

data_MgScTi2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.39
_cell_length_b   2.99
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   112.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   MgScTi2
_chemical_formula_sum   'Mg1 Sc1 Ti2'
_cell_volume   80.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.5  0.5  0.24  1.0

Mg Sc Ti Ti
Mg Sc Ti Ti 0 1 o o o 0 2 - - o 0 2 - - - 0 3 o o o 0 3 o o - 1 2 - - o 1 2 - - - 1 3 o o o 1 3 o o - 2 3 o + o 2 3 o o o 2 2 o o + 3 3 o o + 
MgScTi2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Sc(1) and two equivalent Ti(1) atoms. The Mg(1)-Sc(1) bond length is 0.04 Å. There is one shorter (2.90 Å) and one longer (2.91 Å) Mg(1)-Ti(1) bond length. Sc(1) is bonded in a single-bond geometry to one Mg(1), two equivalent Ti(1), and two equivalent Ti(2) atoms. There is one shorter (3.68 Å) and one longer (3.69 Å) Sc(1)-Ti(1) bond length. There is one shorter (2.90 Å) and one longer (2.91 Å) Sc(1)-Ti(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Sc(1), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Ti(1)-Ti(1) bond lengths are 2.99 Å. There is one shorter (2.55 Å) and one longer (2.84 Å) Ti(1)-Ti(2) bond length. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Ti(1), and two equivalent Ti(2) atoms. Both Ti(2)-Ti(2) bond lengths are 2.99 Å.