data_ScTc4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc4As
_chemical_formula_sum   'Sc1 Tc4 As1'
_cell_volume   100.08
_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
  Tc  Tc2  1  0.6  0.6  0.77  1.0
  Tc  Tc3  1  0.6  0.77  0.6  1.0
  Tc  Tc4  1  0.77  0.6  0.6  1.0
  Tc  Tc5  1  0.77  0.77  0.77  1.0
  As  As0  1  0.53  0.53  0.53  1.0

data_ScTc4As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTc4As
_chemical_formula_sum   'Sc3 Tc12 As3'
_cell_volume   300.23
_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
  Tc  Tc1  9  0.06  0.11  0.34  1.0
  Tc  Tc2  3  0.0  0.0  0.23  1.0
  As  As3  3  0.0  0.0  0.47  1.0

Sc Tc Tc Tc Tc As
ScTc4As crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 7-coordinate geometry to one Tc(2) and six equivalent Tc(1) atoms. The Sc(1)-Tc(2) bond length is 2.93 Å. All Sc(1)-Tc(1) bond lengths are 2.79 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1), one Tc(2), two equivalent Tc(1), and one As(1) atom. The Tc(1)-Tc(2) bond length is 1.54 Å. Both Tc(1)-Tc(1) bond lengths are 0.89 Å. The Tc(1)-As(1) bond length is 1.73 Å. In the second Tc site, Tc(2) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent Tc(1), and three equivalent As(1) atoms. All Tc(2)-As(1) bond lengths are 3.22 Å. As(1) is bonded in a 6-coordinate geometry to three equivalent Tc(1) and three equivalent Tc(2) atoms.