data_ScTa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   3.22
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   126.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc1 Ta2 Br1'
_cell_volume   80.86
_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
  Ta  Ta2  1  0.39  0.76  0.0  1.0
  Ta  Ta3  1  0.39  0.24  0.0  1.0
  Br  Br0  1  0.78  0.0  0.0  1.0

data_ScTa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.55
_cell_length_c   6.18
_cell_angle_alpha   111.48
_cell_angle_beta   104.9
_cell_angle_gamma   90.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Br
_chemical_formula_sum   'Sc1 Ta2 Br1'
_cell_volume   80.86
_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
  Ta  Ta1  1  0.24  0.24  0.63  1.0
  Ta  Ta2  1  0.76  0.76  0.15  1.0
  Br  Br3  1  0.0  0.0  0.78  1.0

Sc Ta Ta Br
Sc Ta Ta Br 0 3 - o o 0 2 o o o 1 3 o + o 
ScTa2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScTa2Br cluster. Sc(1) is bonded in a distorted single-bond geometry to one Ta(2) and one Br(1) atom. The Sc(1)-Ta(2) bond length is 1.93 Å. The Sc(1)-Br(1) bond length is 1.38 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ta(1)-Br(1) bond length is 1.93 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Sc(1) atom. Br(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Ta(1) atom.