data_ZrAl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.76
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cl
_chemical_formula_sum   'Zr1 Al2 Cl1'
_cell_volume   79.59
_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  0.92  0.0  0.57  1.0
  Al  Al0  1  0.6  0.38  0.83  1.0
  Al  Al1  1  0.51  0.38  0.31  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ZrAl2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.76
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   91.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cl
_chemical_formula_sum   'Zr1 Al2 Cl1'
_cell_volume   79.59
_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  0.92  0.0  0.57  1.0
  Al  Al1  1  0.51  0.38  0.31  1.0
  Al  Al2  1  0.6  0.38  0.83  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Al Al Cl
Zr Al Al Cl 0 2 o o o 0 2 + o o 0 1 o o o 0 3 + o + 1 3 o o + 1 3 + o + 1 2 o o o 1 2 o o + 2 3 o o o 2 3 + o o 
ZrAl2Cl crystallizes in the triclinic P1 space group. Zr(1) is bonded in a distorted single-bond geometry to three equivalent Al(2) and two equivalent Cl(1) atoms. There are a spread of Zr(1)-Al(2) bond distances ranging from 2.61-3.50 Å. There is one shorter (2.23 Å) and one longer (2.93 Å) Zr(1)-Cl(1) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to two equivalent Al(2) and two equivalent Cl(1) atoms. There is one shorter (2.48 Å) and one longer (2.69 Å) Al(1)-Al(2) bond length. There is one shorter (2.39 Å) and one longer (2.82 Å) Al(1)-Cl(1) bond length. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to three equivalent Zr(1), two equivalent Al(1), and two equivalent Cl(1) atoms. There is one shorter (2.88 Å) and one longer (2.91 Å) Al(2)-Cl(1) bond length. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent Al(1), and two equivalent Al(2) atoms.