data_Ca2TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiBr
_chemical_formula_sum   'Ca2 Ti1 Br1'
_cell_volume   112.6
_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
  Ca  Ca1  1  0.0  0.0  0.75  1.0
  Ca  Ca2  1  0.76  0.76  0.67  1.0
  Ti  Ti3  1  0.0  0.0  1.0  1.0
  Br  Br0  1  0.76  0.76  0.36  1.0

data_Ca2TiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TiBr
_chemical_formula_sum   'Ca4 Ti2 Br2'
_cell_volume   225.21
_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
  Ca  Ca0  2  0.0  0.0  0.75  1.0
  Ca  Ca1  2  0.26  0.5  0.67  1.0
  Ti  Ti2  2  0.0  0.0  1.0  1.0
  Br  Br3  2  0.26  0.5  0.36  1.0

Ca Ca Ti Br
Ca2TiBr crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2TiBr clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted bent 120 degrees geometry to one Ca(2) and one Ti(1) atom. The Ca(1)-Ca(2) bond length is 1.41 Å. The Ca(1)-Ti(1) bond length is 2.24 Å. In the second Ca site, Ca(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Br(1) atom. The Ca(2)-Br(1) bond length is 2.88 Å. Ti(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. Br(1) is bonded in a distorted single-bond geometry to one Ca(2) atom.