data_Sc4TlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4TlAs
_chemical_formula_sum   'Sc4 Tl1 As1'
_cell_volume   138.84
_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  Sc1  1  0.14  0.14  0.08  1.0
  Sc  Sc2  1  0.14  0.08  0.14  1.0
  Sc  Sc3  1  0.08  0.14  0.14  1.0
  Sc  Sc4  1  0.08  0.08  0.08  1.0
  Tl  Tl5  1  0.16  0.16  0.16  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Sc4TlAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   14.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc4TlAs
_chemical_formula_sum   'Sc12 Tl3 As3'
_cell_volume   416.51
_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  9  0.04  0.02  0.88  1.0
  Sc  Sc1  3  0.0  0.0  0.92  1.0
  Tl  Tl2  3  0.0  0.0  0.84  1.0
  As  As3  3  0.0  0.0  1.0  1.0

Sc Sc Sc Sc Tl As
Sc Sc Sc Sc Tl As 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 5 o o o 
Sc3TlScAs is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Sc3Tl clusters and three ScAs clusters. In each Sc3Tl cluster, Sc(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1) and one Tl(1) atom. Both Sc(1)-Sc(1) bond lengths are 0.32 Å. The Sc(1)-Tl(1) bond length is 0.68 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. In each ScAs cluster, Sc(2) is bonded in a single-bond geometry to one As(1) atom. The Sc(2)-As(1) bond length is 1.18 Å. As(1) is bonded in a single-bond geometry to one Sc(2) atom.