data_ZrTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCl2
_chemical_formula_sum   'Zr1 Ti1 Cl2'
_cell_volume   67.89
_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
  Zr  Zr3  1  0.1  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.55  0.24  0.56  1.0
  Cl  Cl1  1  0.55  0.76  0.56  1.0

data_ZrTiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   97.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiCl2
_chemical_formula_sum   'Zr1 Ti1 Cl2'
_cell_volume   67.89
_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
  Zr  Zr0  1  0.0  0.1  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.56  0.55  0.24  1.0
  Cl  Cl3  1  0.56  0.55  0.76  1.0

Zr Ti Cl Cl
Zr Ti Cl Cl 0 1 o o o 0 2 o o o 0 2 o o - 0 3 o - - 1 2 - o - 1 3 - - o 1 3 - - - 2 3 o o o 2 3 o - o 
ZrTiCl2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to one Ti(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. The Zr(1)-Ti(1) bond length is 0.45 Å. There is one shorter (2.66 Å) and one longer (2.86 Å) Zr(1)-Cl(1) bond length. There is one shorter (2.87 Å) and one longer (3.07 Å) Zr(1)-Cl(2) bond length. Ti(1) is bonded in a distorted single-bond geometry to one Zr(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There is one shorter (2.87 Å) and one longer (3.07 Å) Ti(1)-Cl(1) bond length. There is one shorter (2.66 Å) and one longer (2.86 Å) Ti(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Ti(1), and two equivalent Cl(2) atoms. There is one shorter (2.27 Å) and one longer (2.42 Å) Cl(1)-Cl(2) bond length. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Ti(1), and two equivalent Cl(1) atoms.