data_Sc3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   6.4
_cell_length_c   9.13
_cell_angle_alpha   56.23
_cell_angle_beta   43.63
_cell_angle_gamma   80.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Br2
_chemical_formula_sum   'Sc6 Br4'
_cell_volume   236.22
_cell_formula_units_Z   2
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  Sc4  1  0.36  0.56  0.18  1.0
  Sc  Sc5  1  0.04  0.72  0.18  1.0
  Sc  Sc6  1  0.89  0.13  0.63  1.0
  Sc  Sc7  1  0.51  0.15  0.63  1.0
  Sc  Sc8  1  0.85  0.57  0.29  1.0
  Sc  Sc9  1  0.7  0.14  0.83  1.0
  Br  Br0  1  0.56  0.02  0.04  1.0
  Br  Br1  1  0.14  0.11  0.04  1.0
  Br  Br2  1  0.98  0.73  0.49  1.0
  Br  Br3  1  0.41  0.55  0.49  1.0

data_Sc3Br2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   6.4
_cell_length_c   7.71
_cell_angle_alpha   80.15
_cell_angle_beta   67.86
_cell_angle_gamma   62.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Br2
_chemical_formula_sum   'Sc6 Br4'
_cell_volume   236.22
_cell_formula_units_Z   2
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  0.17  0.97  0.53  1.0
  Sc  Sc1  1  0.37  0.75  0.51  1.0
  Sc  Sc2  1  0.37  0.78  0.14  1.0
  Sc  Sc3  1  0.71  0.85  0.13  1.0
  Sc  Sc4  1  0.82  0.73  0.53  1.0
  Sc  Sc5  1  0.82  0.89  0.21  1.0
  Br  Br6  1  0.51  0.04  0.9  1.0
  Br  Br7  1  0.51  0.22  0.48  1.0
  Br  Br8  1  0.96  0.06  0.6  1.0
  Br  Br9  1  0.96  0.15  0.17  1.0

Sc Sc Sc Sc Sc Sc Br Br Br Br
Sc Sc Sc Sc Sc Sc Br Br Br Br 0 2 - o o 0 2 o + - 0 1 o o o 0 8 - o o 0 9 o o o 0 6 o + o 0 5 o + - 1 4 - o o 1 3 o + - 1 7 o + o 1 8 - o o 2 5 o o o 2 8 o - o 2 8 o o o 3 7 o o + 3 9 o o o 3 4 o o o 4 8 o o o 4 9 o o o 5 6 o o + 5 8 o o o 6 8 - - o 6 9 o - o 7 8 - - o 7 9 o o - 8 9 + o o 
Sc3Br2 crystallizes in the triclinic P1 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Sc(2), one Sc(3), one Br(1), one Br(3), and one Br(4) atom. The Sc(1)-Sc(2) bond length is 2.52 Å. The Sc(1)-Sc(3) bond length is 2.63 Å. The Sc(1)-Br(1) bond length is 2.74 Å. The Sc(1)-Br(3) bond length is 2.86 Å. The Sc(1)-Br(4) bond length is 3.14 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(5), one Br(2), and one Br(3) atom. The Sc(2)-Sc(5) bond length is 1.14 Å. The Sc(2)-Br(2) bond length is 2.08 Å. The Sc(2)-Br(3) bond length is 2.64 Å. In the third Sc site, Sc(3) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(6), and one Br(3) atom. The Sc(3)-Sc(6) bond length is 1.35 Å. The Sc(3)-Br(3) bond length is 3.18 Å. In the fourth Sc site, Sc(4) is bonded in a 2-coordinate geometry to one Br(2) and one Br(4) atom. The Sc(4)-Br(2) bond length is 2.46 Å. The Sc(4)-Br(4) bond length is 2.40 Å. In the fifth Sc site, Sc(5) is bonded in a 2-coordinate geometry to one Sc(2) and one Br(4) atom. The Sc(5)-Br(4) bond length is 2.37 Å. In the sixth Sc site, Sc(6) is bonded in a single-bond geometry to one Sc(3), one Br(1), and one Br(3) atom. The Sc(6)-Br(1) bond length is 1.02 Å. The Sc(6)-Br(3) bond length is 2.95 Å. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Sc(1) and one Sc(6) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Sc(2) and one Sc(4) atom. In the third Br site, Br(3) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), and one Sc(6) atom. In the fourth Br site, Br(4) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(4), and one Sc(5) atom.