data_LaZr2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Al
_chemical_formula_sum   'La1 Zr2 Al1'
_cell_volume   93.07
_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  0.6  0.6  0.6  1.0
  Zr  Zr2  1  0.4  0.4  0.4  1.0
  Zr  Zr3  1  0.8  0.8  0.8  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_LaZr2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZr2Al
_chemical_formula_sum   'La3 Zr6 Al3'
_cell_volume   279.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.4  1.0
  Zr  Zr1  3  0.0  0.0  0.2  1.0
  Zr  Zr2  3  0.0  0.0  0.6  1.0
  Al  Al3  3  0.0  0.0  -0.0  1.0

La Zr Zr Al
La Zr Zr Al 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + + 2 3 + + o 2 3 o + + 2 3 + o + 
LaZr2Al crystallizes in the trigonal R3m space group. La(1) is bonded in a 5-coordinate geometry to one Zr(2), four equivalent Zr(1), and three equivalent Al(1) atoms. The La(1)-Zr(2) bond length is 2.51 Å. There is one shorter (2.51 Å) and three longer (3.36 Å) La(1)-Zr(1) bond lengths. All La(1)-Al(1) bond lengths are 3.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to four equivalent La(1), three equivalent Zr(2), and three equivalent Al(1) atoms. All Zr(1)-Zr(2) bond lengths are 3.06 Å. All Zr(1)-Al(1) bond lengths are 3.04 Å. In the second Zr site, Zr(2) is bonded in a linear geometry to one La(1), three equivalent Zr(1), and four equivalent Al(1) atoms. There is one shorter (2.51 Å) and three longer (3.36 Å) Zr(2)-Al(1) bond lengths. Al(1) is bonded in a 10-coordinate geometry to three equivalent La(1), three equivalent Zr(1), and four equivalent Zr(2) atoms.