data_YTiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiBr2
_chemical_formula_sum   'Y1 Ti1 Br2'
_cell_volume   84.23
_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  0.41  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.76  0.76  0.18  1.0
  Br  Br1  1  0.76  0.76  0.64  1.0

data_YTiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YTiBr2
_chemical_formula_sum   'Y2 Ti2 Br4'
_cell_volume   168.46
_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  0.41  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.26  0.5  0.18  1.0
  Br  Br3  2  0.26  0.5  0.64  1.0

Y Ti Br Br
YTiBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two YTiBr2 clusters. Y(1) is bonded in a water-like geometry to one Br(1) and one Br(2) atom. The Y(1)-Br(1) bond length is 1.98 Å. The Y(1)-Br(2) bond length is 1.98 Å. Ti(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ti(1)-Br(1) bond length is 1.74 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted water-like geometry to one Y(1) and one Ti(1) atom. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Y(1) atom.