data_Sc3Tl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   4.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Tl5
_chemical_formula_sum   'Sc3 Tl5'
_cell_volume   195.62
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.45  0.14  0.35  1.0
  Sc  Sc2  1  0.45  0.86  0.35  1.0
  Tl  Tl3  1  0.45  0.0  0.0  1.0
  Tl  Tl4  1  0.22  0.66  0.0  1.0
  Tl  Tl5  1  0.22  0.34  0.0  1.0
  Tl  Tl6  1  0.89  0.0  0.35  1.0
  Tl  Tl7  1  0.01  0.0  0.35  1.0

data_Sc3Tl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   92.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Tl5
_chemical_formula_sum   'Sc3 Tl5'
_cell_volume   195.62
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.35  0.45  0.14  1.0
  Sc  Sc2  1  0.35  0.45  0.86  1.0
  Tl  Tl3  1  -0.0  0.45  0.0  1.0
  Tl  Tl4  1  -0.0  0.22  0.34  1.0
  Tl  Tl5  1  -0.0  0.22  0.66  1.0
  Tl  Tl6  1  0.35  0.01  0.0  1.0
  Tl  Tl7  1  0.35  0.89  0.0  1.0

Sc Sc Sc Tl Tl Tl Tl Tl
Sc3Tl5 crystallizes in the triclinic P1 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Tl(2), one Tl(3), and one Tl(5) atom. The Sc(1)-Tl(2) bond length is 2.67 Å. The Sc(1)-Tl(3) bond length is 2.55 Å. The Sc(1)-Tl(5) bond length is 1.66 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Sc(3), one Tl(4), one Tl(5), two equivalent Tl(1), and two equivalent Tl(3) atoms. The Sc(2)-Sc(3) bond length is 1.76 Å. The Sc(2)-Tl(4) bond length is 3.00 Å. The Sc(2)-Tl(5) bond length is 2.92 Å. There is one shorter (1.88 Å) and one longer (3.17 Å) Sc(2)-Tl(1) bond length. There is one shorter (2.59 Å) and one longer (3.63 Å) Sc(2)-Tl(3) bond length. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one Sc(2), one Tl(4), one Tl(5), two equivalent Tl(1), and two equivalent Tl(2) atoms. The Sc(3)-Tl(4) bond length is 2.92 Å. The Sc(3)-Tl(5) bond length is 3.00 Å. There is one shorter (1.88 Å) and one longer (3.17 Å) Sc(3)-Tl(1) bond length. There is one shorter (2.52 Å) and one longer (3.58 Å) Sc(3)-Tl(2) bond length. There are five inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to two equivalent Sc(2), two equivalent Sc(3), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 2.55 Å. In the second Tl site, Tl(2) is bonded in a 5-coordinate geometry to one Sc(1), two equivalent Sc(3), one Tl(1), and one Tl(3) atom. The Tl(2)-Tl(3) bond length is 2.11 Å. In the third Tl site, Tl(3) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Tl(2) atom. In the fourth Tl site, Tl(4) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(3), and one Tl(5) atom. The Tl(4)-Tl(5) bond length is 0.80 Å. In the fifth Tl site, Tl(5) is bonded in an L-shaped geometry to one Sc(1), one Sc(2), one Sc(3), and one Tl(4) atom.