data_Sc2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlBr
_chemical_formula_sum   'Sc2 Tl1 Br1'
_cell_volume   97.26
_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  0.78  0.0  0.22  1.0
  Sc  Sc2  1  0.78  0.0  0.99  1.0
  Tl  Tl3  1  0.0  0.0  0.61  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sc2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TlBr
_chemical_formula_sum   'Sc2 Tl1 Br1'
_cell_volume   97.26
_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  0.78  0.0  0.22  1.0
  Sc  Sc1  1  0.78  0.0  0.99  1.0
  Tl  Tl2  1  0.0  0.0  0.61  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sc Sc Tl Br
Sc2TlBr crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Tl(1) and one Br(1) atom. The Sc(1)-Tl(1) bond length is 3.65 Å. The Sc(1)-Br(1) bond length is 2.15 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Tl(1) and one Br(1) atom. The Sc(2)-Tl(1) bond length is 3.65 Å. The Sc(2)-Br(1) bond length is 0.75 Å. Tl(1) is bonded in a 8-coordinate geometry to one Sc(1), one Sc(2), and six equivalent Tl(1) atoms. There are four shorter (3.46 Å) and two longer (3.57 Å) Tl(1)-Tl(1) bond lengths. Br(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(2) atom.