data_Zr2NbAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAl
_chemical_formula_sum   'Zr2 Nb1 Al1'
_cell_volume   80.41
_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  Zr2  1  0.5  0.5  0.84  1.0
  Zr  Zr3  1  0.5  0.5  0.14  1.0
  Nb  Nb1  1  0.0  0.0  0.49  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Zr2NbAl
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Zr2NbAl
_chemical_formula_sum   'Zr2 Nb1 Al1'
_cell_volume   80.41
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.5  0.14  1.0
  Zr  Zr1  1  0.5  0.5  0.84  1.0
  Nb  Nb2  1  0.0  0.0  0.49  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Zr Zr Nb Al
Zr Zr Nb Al 0 3 o o + 0 3 o + + 0 3 + o + 0 3 + + + 0 0 + o o 0 0 o + o 0 1 o o + 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 2 2 + o o 2 2 o + o 
Zr2NbAl crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and four equivalent Al(1) atoms. There are a spread of Zr(1)-Nb(1) bond distances ranging from 3.78-3.80 Å. There are a spread of Zr(1)-Al(1) bond distances ranging from 2.56-2.59 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and four equivalent Al(1) atoms. There are a spread of Zr(2)-Nb(1) bond distances ranging from 3.78-3.80 Å. There are a spread of Zr(2)-Al(1) bond distances ranging from 2.43-2.46 Å. Nb(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Nb(1) atoms to form a mixture of corner and face-sharing NbZr8Nb4 cuboctahedra. All Nb(1)-Nb(1) bond lengths are 2.99 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent Zr(1) and four equivalent Zr(2) atoms.