data_CaTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   6.95
_cell_angle_alpha   148.44
_cell_angle_beta   148.44
_cell_angle_gamma   45.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2Cl
_chemical_formula_sum   'Ca1 Ti2 Cl1'
_cell_volume   91.52
_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  Ca0  1  0.0  0.0  0.41  1.0
  Ti  Ti2  1  0.89  0.0  0.21  1.0
  Ti  Ti3  1  0.0  0.89  0.21  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaTi2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   112.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTi2Cl
_chemical_formula_sum   'Ca2 Ti4 Cl2'
_cell_volume   183.04
_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  0.59  1.0
  Ti  Ti1  4  0.44  0.44  0.68  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ca Ti Ti Cl
Ca Ti Ti Cl 0 1 - o o 0 2 o - o 1 2 + - o 1 3 + o o 2 3 o + o 
CaTi2Cl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaTi2Cl clusters. Ca(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1) atoms. Both Ca(1)-Ti(1) bond lengths are 0.87 Å. Ti(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and one Cl(1) atom. The Ti(1)-Ti(1) bond length is 0.59 Å. The Ti(1)-Cl(1) bond length is 2.13 Å. Cl(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1) atoms.