data_Zr2AlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSn
_chemical_formula_sum   'Zr2 Al1 Sn1'
_cell_volume   85.17
_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  0.49  0.49  0.49  1.0
  Zr  Zr3  1  0.75  0.75  0.75  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.24  0.24  0.24  1.0

data_Zr2AlSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2AlSn
_chemical_formula_sum   'Zr6 Al3 Sn3'
_cell_volume   255.5
_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
  Zr  Zr0  3  0.0  0.0  0.25  1.0
  Zr  Zr1  3  0.0  0.0  0.51  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.76  1.0

Zr Zr Al Sn
Zr2AlSn crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(2) and four equivalent Sn(1) atoms to form distorted edge-sharing ZrZr4Sn4 tetrahedra. There are three shorter (3.01 Å) and one longer (3.07 Å) Zr(1)-Zr(2) bond length. There are three shorter (3.01 Å) and one longer (3.07 Å) Zr(1)-Sn(1) bond length. In the second Zr site, Zr(2) is bonded in a 14-coordinate geometry to four equivalent Zr(1), four equivalent Al(1), and six equivalent Sn(1) atoms. There are three shorter (3.01 Å) and one longer (3.07 Å) Zr(2)-Al(1) bond length. There are three shorter (3.44 Å) and three longer (3.55 Å) Zr(2)-Sn(1) bond lengths. Al(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(2) and four equivalent Sn(1) atoms. There is one shorter (2.88 Å) and three longer (3.08 Å) Al(1)-Sn(1) bond lengths. Sn(1) is bonded in a distorted body-centered cubic geometry to four equivalent Zr(1), six equivalent Zr(2), and four equivalent Al(1) atoms.