data_ScTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiAs2
_chemical_formula_sum   'Sc1 Ti1 As2'
_cell_volume   75.7
_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  0.89  0.89  0.66  1.0
  As  As0  1  0.89  0.89  0.0  1.0
  As  As1  1  0.0  0.0  0.66  1.0

data_ScTiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiAs2
_chemical_formula_sum   'Sc2 Ti2 As4'
_cell_volume   151.39
_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  0.39  0.5  0.66  1.0
  As  As2  2  0.0  0.0  0.66  1.0
  As  As3  2  0.39  0.5  -0.0  1.0

Sc Ti As As
Sc Ti As As 0 2 - - o 1 3 + + o 
ScAsTiAs is High Pressure Cadmuum Telluride structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScAs clusters and two TiAs clusters. In each ScAs cluster, Sc(1) is bonded in a distorted single-bond geometry to one As(1) atom. The Sc(1)-As(1) bond length is 0.61 Å. As(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. In each TiAs cluster, Ti(1) is bonded in a distorted single-bond geometry to one As(2) atom. The Ti(1)-As(2) bond length is 0.61 Å. As(2) is bonded in a distorted single-bond geometry to one Ti(1) atom.