data_TiMnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnBr2
_chemical_formula_sum   'Ti1 Mn1 Br2'
_cell_volume   85.03
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.75  0.75  0.75  1.0
  Br  Br0  1  0.24  0.24  0.24  1.0
  Br  Br1  1  0.49  0.49  0.49  1.0

data_TiMnBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMnBr2
_chemical_formula_sum   'Ti3 Mn3 Br6'
_cell_volume   255.1
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.25  1.0
  Br  Br2  3  0.0  0.0  0.51  1.0
  Br  Br3  3  0.0  0.0  0.76  1.0

Ti Mn Br Br
Ti Mn Br Br 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o 
TiBrMnBr crystallizes in the trigonal R3m space group. The structure consists of one MnBr framework and one TiBr framework. In the MnBr framework, Mn(1) is bonded to four equivalent Br(2) atoms to form distorted corner-sharing MnBr4 tetrahedra. There are three shorter (3.00 Å) and one longer (3.08 Å) Mn(1)-Br(2) bond length. Br(2) is bonded to four equivalent Mn(1) atoms to form distorted corner-sharing BrMn4 tetrahedra. In the TiBr framework, Ti(1) is bonded to four equivalent Br(1) atoms to form distorted corner-sharing TiBr4 tetrahedra. There is one shorter (2.85 Å) and three longer (3.09 Å) Ti(1)-Br(1) bond lengths. Br(1) is bonded to four equivalent Ti(1) atoms to form distorted corner-sharing BrTi4 tetrahedra.