data_HfScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   121.42
_cell_angle_beta   121.42
_cell_angle_gamma   87.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScCl2
_chemical_formula_sum   'Hf1 Sc1 Cl2'
_cell_volume   70.83
_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
  Hf  Hf2  1  0.0  0.0  0.38  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.29  0.0  0.69  1.0
  Cl  Cl1  1  0.0  0.29  0.69  1.0

data_HfScCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   133.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfScCl2
_chemical_formula_sum   'Hf2 Sc2 Cl4'
_cell_volume   141.67
_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
  Hf  Hf0  2  0.0  0.0  0.38  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  4  0.36  0.36  0.4  1.0

Hf Sc Cl Cl
Hf Sc Cl Cl 0 3 o o o 0 2 o o o 0 1 o o o 
ScHfCl2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 5-coordinate geometry to one Hf(1) and four equivalent Cl(1) atoms. The Sc(1)-Hf(1) bond length is 1.77 Å. There are two shorter (2.45 Å) and two longer (2.85 Å) Sc(1)-Cl(1) bond lengths. Hf(1) is bonded in a distorted L-shaped geometry to one Sc(1) and two equivalent Cl(1) atoms. Both Hf(1)-Cl(1) bond lengths are 1.38 Å. Cl(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one Hf(1) atom.