data_ScTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiCl2
_chemical_formula_sum   'Sc1 Ti1 Cl2'
_cell_volume   65.42
_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  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.2  1.0
  Cl  Cl0  1  0.6  0.6  0.79  1.0
  Cl  Cl1  1  0.6  0.6  0.6  1.0

data_ScTiCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiCl2
_chemical_formula_sum   'Sc2 Ti2 Cl4'
_cell_volume   130.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.2  1.0
  Cl  Cl2  2  0.1  0.5  0.6  1.0
  Cl  Cl3  2  0.1  0.5  0.79  1.0

Sc Ti Cl Cl
Sc Ti Cl Cl 0 1 o o o 2 3 o o o 
ScTiCl2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 5-coordinate geometry to one Ti(1) and four equivalent Cl(1) atoms. The Sc(1)-Ti(1) bond length is 1.26 Å. There are a spread of Sc(1)-Cl(1) bond distances ranging from 2.24-3.02 Å. Ti(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Cl(2) atom. The Ti(1)-Cl(2) bond length is 3.16 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to four equivalent Sc(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 1.22 Å. In the second Cl site, Cl(2) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one Cl(1) atom.