data_ScTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTc2
_chemical_formula_sum   'Sc4 Tc8'
_cell_volume   228.08
_cell_formula_units_Z   4
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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.05  0.05  0.0  1.0
  Sc  Sc2  1  0.05  0.0  0.05  1.0
  Sc  Sc3  1  0.0  0.05  0.05  1.0
  Tc  Tc4  1  0.38  0.38  0.38  1.0
  Tc  Tc5  1  0.73  0.73  0.73  1.0
  Tc  Tc6  1  0.44  0.67  0.73  1.0
  Tc  Tc7  1  0.67  0.44  0.38  1.0
  Tc  Tc8  1  0.73  0.44  0.67  1.0
  Tc  Tc9  1  0.38  0.67  0.44  1.0
  Tc  Tc10  1  0.67  0.73  0.44  1.0
  Tc  Tc11  1  0.44  0.38  0.67  1.0

data_ScTc2
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   10.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ScTc2
_chemical_formula_sum   'Sc12 Tc24'
_cell_volume   684.25
_cell_formula_units_Z   12
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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  0.02  0.04  0.04  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  9  0.06  0.18  0.61  1.0
  Tc  Tc3  9  0.18  0.12  0.5  1.0
  Tc  Tc4  3  0.0  0.0  0.38  1.0
  Tc  Tc5  3  0.0  0.0  0.73  1.0

Sc Sc Sc Sc Tc Tc Tc Tc Tc Tc Tc Tc
ScTc2 crystallizes in the trigonal R3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to three equivalent Sc(2) and one Tc(2) atom. All Sc(1)-Sc(2) bond lengths are 0.47 Å. The Sc(1)-Tc(2) bond length is 2.88 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Tc(4) atom. Both Sc(2)-Sc(2) bond lengths are 0.47 Å. The Sc(2)-Tc(4) bond length is 3.66 Å. There are four inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 3-coordinate geometry to three equivalent Tc(4) atoms. All Tc(1)-Tc(4) bond lengths are 1.81 Å. In the second Tc site, Tc(2) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Tc(3) atoms. All Tc(2)-Tc(3) bond lengths are 1.81 Å. In the third Tc site, Tc(3) is bonded in a 3-coordinate geometry to one Tc(2) and two equivalent Tc(4) atoms. Both Tc(3)-Tc(4) bond lengths are 1.81 Å. In the fourth Tc site, Tc(4) is bonded in a 4-coordinate geometry to one Sc(2), one Tc(1), and two equivalent Tc(3) atoms.