data_Ba2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiBr
_chemical_formula_sum   'Ba2 Ti1 Br1'
_cell_volume   161.8
_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
  Ba  Ba0  1  0.43  0.43  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.42  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.43  0.43  0.42  1.0

data_Ba2TiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TiBr
_chemical_formula_sum   'Ba4 Ti2 Br2'
_cell_volume   323.61
_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
  Ba  Ba0  2  0.0  0.0  0.42  1.0
  Ba  Ba1  2  0.43  0.0  -0.0  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.43  0.0  0.42  1.0

Ba Ba Ti Br
Ba2TiBr crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Ti(1) and two equivalent Br(1) atoms to form distorted BaTi4Br2 octahedra that share corners with six equivalent Ba(1)Ti4Br2 octahedra, edges with four equivalent Ba(1)Ti4Br2 octahedra, and edges with eight equivalent Ba(2)Ti2Br4 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are a spread of Ba(1)-Ti(1) bond distances ranging from 2.96-3.91 Å. There is one shorter (2.90 Å) and one longer (3.95 Å) Ba(1)-Br(1) bond length. In the second Ba site, Ba(2) is bonded to two equivalent Ti(1) and four equivalent Br(1) atoms to form distorted BaTi2Br4 octahedra that share corners with six equivalent Ba(2)Ti2Br4 octahedra, edges with four equivalent Ba(2)Ti2Br4 octahedra, and edges with eight equivalent Ba(1)Ti4Br2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There is one shorter (2.90 Å) and one longer (3.95 Å) Ba(2)-Ti(1) bond length. There are a spread of Ba(2)-Br(1) bond distances ranging from 2.96-3.91 Å. Ti(1) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form distorted TiBa6 octahedra that share corners with six equivalent Ti(1)Ba6 octahedra, edges with four equivalent Ti(1)Ba6 octahedra, and edges with eight equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. Br(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form distorted BrBa6 octahedra that share corners with six equivalent Br(1)Ba6 octahedra, edges with four equivalent Br(1)Ba6 octahedra, and edges with eight equivalent Ti(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.