data_ZrAl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   133.17
_cell_angle_beta   133.17
_cell_angle_gamma   68.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cr
_chemical_formula_sum   'Zr1 Al2 Cr1'
_cell_volume   65.48
_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  0.0  0.99  0.07  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.99  0.0  0.07  1.0
  Cr  Cr2  1  0.0  0.0  0.14  1.0

data_ZrAl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   5.0
_cell_angle_alpha   113.42
_cell_angle_beta   113.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Cr
_chemical_formula_sum   'Zr1 Al2 Cr1'
_cell_volume   65.48
_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  0.99  0.92  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.93  0.0  0.92  1.0
  Cr  Cr3  1  0.86  0.0  0.86  1.0

Zr Al Al Cr
Zr Al Al Cr 0 2 - + o 0 1 o + o 0 3 o + o 1 2 - o o 2 3 + o o 
ZrCrAl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrCrAl2 cluster. Zr(1) is bonded in a single-bond geometry to one Cr(1), one Al(1), and one Al(2) atom. The Zr(1)-Cr(1) bond length is 0.31 Å. The Zr(1)-Al(1) bond length is 0.39 Å. The Zr(1)-Al(2) bond length is 0.06 Å. Cr(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Al(2) atom. The Cr(1)-Al(2) bond length is 0.31 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Al(2) atom. The Al(1)-Al(2) bond length is 0.39 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Zr(1), one Cr(1), and one Al(1) atom.