data_MgTi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.02
_cell_angle_alpha   98.22
_cell_angle_beta   98.22
_cell_angle_gamma   33.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Br
_chemical_formula_sum   'Mg1 Ti2 Br1'
_cell_volume   78.13
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.51  0.0  0.14  1.0
  Ti  Ti3  1  0.91  0.0  0.82  1.0
  Br  Br0  1  0.71  0.0  0.48  1.0

data_MgTi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.02
_cell_length_c   5.32
_cell_angle_alpha   98.22
_cell_angle_beta   106.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Br
_chemical_formula_sum   'Mg1 Ti2 Br1'
_cell_volume   78.13
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.14  0.51  1.0
  Ti  Ti2  1  0.0  0.82  0.91  1.0
  Br  Br3  1  0.0  0.48  0.71  1.0

Mg Ti Ti Br
MgTi2Br crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgTi2Br cluster. Mg(1) is bonded in a single-bond geometry to one Ti(2) atom. The Mg(1)-Ti(2) bond length is 0.97 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Br(1) atom. The Ti(1)-Br(1) bond length is 1.86 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to one Mg(1) and one Br(1) atom. The Ti(2)-Br(1) bond length is 1.86 Å. Br(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom.