data_RbTi3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTi3Br
_chemical_formula_sum   'Rb1 Ti3 Br1'
_cell_volume   121.96
_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
  Rb  Rb1  1  0.48  0.48  0.48  1.0
  Ti  Ti2  1  0.0  0.48  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.48  1.0
  Ti  Ti4  1  0.48  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_RbTi3Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbTi3Br
_chemical_formula_sum   'Rb3 Ti9 Br3'
_cell_volume   365.88
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Rb  Rb0  3  0.0  0.0  0.48  1.0
  Ti  Ti1  9  0.17  0.35  0.83  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Rb Ti Ti Ti Br
RbTi3Br is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to twelve equivalent Ti(1) atoms to form RbTi12 cuboctahedra that share corners with twelve equivalent Rb(1)Ti12 cuboctahedra, faces with six equivalent Rb(1)Ti12 cuboctahedra, and faces with eight equivalent Br(1)Ti6 octahedra. There are a spread of Rb(1)-Ti(1) bond distances ranging from 3.36-3.65 Å. Ti(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Br(1) atoms. There is one shorter (2.38 Å) and one longer (2.58 Å) Ti(1)-Br(1) bond length. Br(1) is bonded to six equivalent Ti(1) atoms to form BrTi6 octahedra that share corners with six equivalent Br(1)Ti6 octahedra and faces with eight equivalent Rb(1)Ti12 cuboctahedra. The corner-sharing octahedra are not tilted.