data_YSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSc2Br
_chemical_formula_sum   'Y1 Sc2 Br1'
_cell_volume   103.86
_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
  Y  Y3  1  0.0  0.0  0.51  1.0
  Sc  Sc1  1  0.7  0.7  0.14  1.0
  Sc  Sc2  1  0.7  0.7  0.88  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_YSc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   9.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YSc2Br
_chemical_formula_sum   'Y2 Sc4 Br2'
_cell_volume   207.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  2  0.0  0.0  0.51  1.0
  Sc  Sc1  2  0.2  0.5  0.14  1.0
  Sc  Sc2  2  0.2  0.5  0.88  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Y Sc Sc Br
Y Sc Sc Br 0 1 - - o 0 2 - - o 0 0 + o o 0 0 o + o 1 3 + + o 1 2 o o - 2 3 + + + 
YSc2Br crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 6-coordinate geometry to four equivalent Y(1), one Sc(1), and one Sc(2) atom. All Y(1)-Y(1) bond lengths are 3.39 Å. The Y(1)-Sc(1) bond length is 3.65 Å. The Y(1)-Sc(2) bond length is 3.65 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Y(1) and one Br(1) atom. The Sc(1)-Br(1) bond length is 1.94 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Y(1) and one Br(1) atom. The Sc(2)-Br(1) bond length is 1.79 Å. Br(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(2) atom.