data_LaZr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.09
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Al
_chemical_formula_sum   'La1 Zr2 Al1'
_cell_volume   98.76
_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
  La  La1  1  0.65  0.05  0.38  1.0
  Zr  Zr2  1  0.0  0.0  0.28  1.0
  Zr  Zr3  1  0.65  0.05  0.97  1.0
  Al  Al0  1  0.0  0.0  0.34  1.0

data_LaZr2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.09
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Al
_chemical_formula_sum   'La1 Zr2 Al1'
_cell_volume   98.76
_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
  La  La0  1  0.65  0.05  0.38  1.0
  Zr  Zr1  1  0.0  0.0  0.28  1.0
  Zr  Zr2  1  0.65  0.05  0.97  1.0
  Al  Al3  1  0.0  0.0  0.34  1.0

La Zr Zr Al
La Zr Zr Al 0 3 + o o 0 1 + o o 0 2 o o - 1 3 o o o 1 2 o o - 1 2 - o - 2 2 + o o 2 3 + o + 
LaZr2Al crystallizes in the triclinic P1 space group. La(1) is bonded in a 1-coordinate geometry to two equivalent Zr(2) and one Al(1) atom. There is one shorter (2.96 Å) and one longer (4.35 Å) La(1)-Zr(2) bond length. The La(1)-Al(1) bond length is 1.21 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to two equivalent Zr(2) and one Al(1) atom. There is one shorter (2.55 Å) and one longer (3.12 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Al(1) bond length is 0.41 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Zr(1), and four equivalent Zr(2) atoms. There are two shorter (3.30 Å) and two longer (4.09 Å) Zr(2)-Zr(2) bond lengths. Al(1) is bonded in a distorted single-bond geometry to one La(1) and one Zr(1) atom.