data_ZrTi6Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi6Al
_chemical_formula_sum   'Zr1 Ti6 Al1'
_cell_volume   152.0
_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  Zr7  1  0.0  0.0  0.3  1.0
  Ti  Ti1  1  0.89  0.89  0.06  1.0
  Ti  Ti2  1  0.89  0.89  0.54  1.0
  Ti  Ti3  1  0.0  0.89  0.07  1.0
  Ti  Ti4  1  0.89  0.0  0.07  1.0
  Ti  Ti5  1  0.0  0.89  0.54  1.0
  Ti  Ti6  1  0.89  0.0  0.54  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_ZrTi6Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi6Al
_chemical_formula_sum   'Zr2 Ti12 Al2'
_cell_volume   304.0
_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
  Zr  Zr0  2  0.0  0.0  0.3  1.0
  Ti  Ti1  4  0.45  0.45  0.07  1.0
  Ti  Ti2  4  0.45  0.45  0.54  1.0
  Ti  Ti3  2  0.39  0.5  0.06  1.0
  Ti  Ti4  2  0.39  0.5  0.54  1.0
  Al  Al5  2  0.0  0.0  0.0  1.0

Zr Ti Ti Ti Ti Ti Ti Al
Zr Ti Ti Ti Ti Ti Ti Al 0 1 - - o 0 2 - - o 0 4 - o o 0 6 - o o 0 3 o - o 0 5 o - o 1 3 + o o 1 4 o + o 1 7 + + o 2 5 + o o 2 6 o + o 3 7 o + o 4 7 + o o 
ZrTi6Al crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrTi6Al clusters. Zr(1) is bonded in a 4-coordinate geometry to two equivalent Ti(3) and two equivalent Ti(4) atoms. Both Zr(1)-Ti(3) bond lengths are 2.52 Å. Both Zr(1)-Ti(4) bond lengths are 2.52 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an L-shaped geometry to two equivalent Ti(3) atoms. Both Ti(1)-Ti(3) bond lengths are 0.41 Å. In the second Ti site, Ti(2) is bonded in an L-shaped geometry to two equivalent Ti(4) atoms. Both Ti(2)-Ti(4) bond lengths are 0.41 Å. In the third Ti site, Ti(3) is bonded in a distorted single-bond geometry to one Zr(1), one Ti(1), and one Al(1) atom. The Ti(3)-Al(1) bond length is 0.82 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Zr(1) and one Ti(2) atom. Al(1) is bonded in a 2-coordinate geometry to two equivalent Ti(3) atoms.