data_ZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr4 Ti8'
_cell_volume   235.03
_cell_formula_units_Z   4
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  Zr8  1  0.0  0.15  0.55  1.0
  Zr  Zr9  1  0.0  0.15  0.0  1.0
  Zr  Zr10  1  0.73  0.58  0.11  1.0
  Zr  Zr11  1  0.73  0.58  0.56  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.56  1.0
  Ti  Ti2  1  0.0  0.59  0.84  1.0
  Ti  Ti3  1  0.65  0.93  0.84  1.0
  Ti  Ti4  1  0.38  0.8  0.28  1.0
  Ti  Ti5  1  0.35  0.93  0.84  1.0
  Ti  Ti6  1  0.08  0.8  0.28  1.0
  Ti  Ti7  1  0.73  0.14  0.28  1.0

data_ZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   9.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr4 Ti8'
_cell_volume   235.03
_cell_formula_units_Z   4
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  0.15  0.0  1.0
  Zr  Zr1  1  0.0  0.15  0.55  1.0
  Zr  Zr2  1  0.73  0.58  0.11  1.0
  Zr  Zr3  1  0.73  0.58  0.56  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.0  0.0  0.56  1.0
  Ti  Ti6  1  0.0  0.59  0.84  1.0
  Ti  Ti7  1  0.08  0.8  0.28  1.0
  Ti  Ti8  1  0.35  0.93  0.84  1.0
  Ti  Ti9  1  0.38  0.8  0.28  1.0
  Ti  Ti10  1  0.65  0.93  0.84  1.0
  Ti  Ti11  1  0.73  0.14  0.28  1.0

Zr Zr Zr Zr Ti Ti Ti Ti Ti Ti Ti Ti
ZrTi2 crystallizes in the triclinic P1 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Ti(2) and one Ti(8) atom. The Zr(1)-Ti(2) bond length is 0.82 Å. The Zr(1)-Ti(8) bond length is 2.90 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Ti(1), one Ti(3), one Ti(4), and one Ti(8) atom. The Zr(2)-Ti(1) bond length is 0.82 Å. The Zr(2)-Ti(3) bond length is 2.84 Å. The Zr(2)-Ti(4) bond length is 2.27 Å. The Zr(2)-Ti(8) bond length is 2.90 Å. In the third Zr site, Zr(3) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(3), one Ti(5), one Ti(7), and one Ti(8) atom. The Zr(3)-Ti(1) bond length is 2.27 Å. The Zr(3)-Ti(3) bond length is 2.90 Å. The Zr(3)-Ti(5) bond length is 3.12 Å. The Zr(3)-Ti(7) bond length is 2.27 Å. The Zr(3)-Ti(8) bond length is 2.84 Å. In the fourth Zr site, Zr(4) is bonded in a distorted single-bond geometry to one Ti(2) and one Ti(3) atom. The Zr(4)-Ti(2) bond length is 2.03 Å. The Zr(4)-Ti(3) bond length is 2.90 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted single-bond geometry to one Zr(2) and one Zr(3) atom. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Zr(4) atom. In the third Ti site, Ti(3) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), and one Ti(6) atom. The Ti(3)-Ti(6) bond length is 1.89 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to one Zr(2) and one Ti(6) atom. The Ti(4)-Ti(6) bond length is 1.62 Å. In the fifth Ti site, Ti(5) is bonded in a 2-coordinate geometry to one Zr(3), one Ti(7), and one Ti(8) atom. The Ti(5)-Ti(7) bond length is 1.62 Å. The Ti(5)-Ti(8) bond length is 1.89 Å. In the sixth Ti site, Ti(6) is bonded in a distorted bent 120 degrees geometry to one Ti(3) and one Ti(4) atom. In the seventh Ti site, Ti(7) is bonded in a distorted bent 120 degrees geometry to one Zr(3) and one Ti(5) atom. In the eighth Ti site, Ti(8) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), and one Ti(5) atom.