data_ScAsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAsCl
_chemical_formula_sum   'Sc1 As1 Cl1'
_cell_volume   68.62
_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  0.62  0.62  0.62  1.0
  As  As0  1  0.25  0.25  0.25  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_ScAsCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScAsCl
_chemical_formula_sum   'Sc3 As3 Cl3'
_cell_volume   205.86
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.38  1.0
  As  As1  3  0.0  0.0  0.75  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Sc As Cl
Sc As Cl 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
ScAsCl is alpha boron-derived structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a hexagonal planar geometry to three equivalent As(1) and three equivalent Cl(1) atoms. All Sc(1)-As(1) bond lengths are 2.69 Å. All Sc(1)-Cl(1) bond lengths are 2.69 Å. As(1) is bonded to three equivalent Sc(1) and four equivalent Cl(1) atoms to form distorted AsSc3Cl4 hexagonal pyramids that share corners with three equivalent Cl(1)Sc3As4 hexagonal pyramids, corners with six equivalent As(1)Sc3Cl4 hexagonal pyramids, edges with three equivalent Cl(1)Sc3As4 hexagonal pyramids, and edges with six equivalent As(1)Sc3Cl4 hexagonal pyramids. There is one shorter (2.81 Å) and three longer (2.82 Å) As(1)-Cl(1) bond lengths. Cl(1) is bonded to three equivalent Sc(1) and four equivalent As(1) atoms to form distorted ClSc3As4 hexagonal pyramids that share corners with three equivalent As(1)Sc3Cl4 hexagonal pyramids, corners with six equivalent Cl(1)Sc3As4 hexagonal pyramids, edges with three equivalent As(1)Sc3Cl4 hexagonal pyramids, and edges with six equivalent Cl(1)Sc3As4 hexagonal pyramids.