data_Sc2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcAs
_chemical_formula_sum   'Sc2 Tc1 As1'
_cell_volume   67.32
_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  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.61  0.61  0.61  1.0
  Tc  Tc3  1  0.84  0.84  0.84  1.0
  As  As0  1  0.23  0.23  0.23  1.0

data_Sc2TcAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2TcAs
_chemical_formula_sum   'Sc6 Tc3 As3'
_cell_volume   201.95
_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  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.39  1.0
  Tc  Tc2  3  0.0  0.0  0.16  1.0
  As  As3  3  0.0  0.0  0.77  1.0

Sc Sc Tc As
Sc Sc Tc As 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + + 
Sc2TcAs is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Tc(1) and four equivalent As(1) atoms. The Sc(1)-Tc(1) bond length is 1.76 Å. There is one shorter (2.56 Å) and three longer (2.88 Å) Sc(1)-As(1) bond lengths. In the second Sc site, Sc(2) is bonded in a 4-coordinate geometry to one Tc(1) and three equivalent As(1) atoms. The Sc(2)-Tc(1) bond length is 2.56 Å. All Sc(2)-As(1) bond lengths are 2.70 Å. Tc(1) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(2), and three equivalent As(1) atoms. All Tc(1)-As(1) bond lengths are 2.70 Å. As(1) is bonded in a 10-coordinate geometry to three equivalent Sc(2), four equivalent Sc(1), and three equivalent Tc(1) atoms.