data_La2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiBr
_chemical_formula_sum   'La2 Ti1 Br1'
_cell_volume   112.0
_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
  La  La1  1  0.0  0.0  0.29  1.0
  La  La2  1  0.76  0.0  0.45  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.76  0.0  0.97  1.0

data_La2TiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.51
_cell_length_b   6.09
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2TiBr
_chemical_formula_sum   'La4 Ti2 Br2'
_cell_volume   223.99
_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
  La  La0  2  0.0  0.0  0.29  1.0
  La  La1  2  0.26  0.5  0.45  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.26  0.5  0.97  1.0

La La Ti Br
La La Ti Br 0 1 - o o 2 3 - o - 
La2TiBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two La2TiBr clusters. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted bent 150 degrees geometry to one La(2) and one Ti(1) atom. The La(1)-La(2) bond length is 1.95 Å. The La(1)-Ti(1) bond length is 2.99 Å. In the second La site, La(2) is bonded in a single-bond geometry to one La(1) atom. Ti(1) is bonded in a distorted single-bond geometry to one La(1) and one Br(1) atom. The Ti(1)-Br(1) bond length is 0.89 Å. Br(1) is bonded in a distorted single-bond geometry to one Ti(1) atom.