data_Zr2AlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   13.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlSi2
_chemical_formula_sum   'Zr4 Al2 Si4'
_cell_volume   198.29
_cell_formula_units_Z   2
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  Zr6  1  0.0  0.0  0.66  1.0
  Zr  Zr7  1  0.93  0.93  0.66  1.0
  Zr  Zr8  1  0.93  0.0  0.3  1.0
  Zr  Zr9  1  0.0  0.93  0.02  1.0
  Al  Al0  1  0.93  0.0  0.08  1.0
  Al  Al1  1  0.0  0.93  0.24  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.93  0.93  0.0  1.0
  Si  Si4  1  0.93  0.0  0.7  1.0
  Si  Si5  1  0.0  0.93  0.62  1.0

data_Zr2AlSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AlSi2
_chemical_formula_sum   'Zr8 Al4 Si8'
_cell_volume   396.58
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.46  0.46  0.66  1.0
  Zr  Zr1  2  0.0  0.0  0.02  1.0
  Zr  Zr2  2  0.43  0.5  0.3  1.0
  Al  Al3  2  0.0  0.0  0.24  1.0
  Al  Al4  2  0.43  0.5  0.08  1.0
  Si  Si5  4  0.46  0.46  0.0  1.0
  Si  Si6  2  0.0  0.0  0.62  1.0
  Si  Si7  2  0.43  0.5  0.7  1.0

Zr Zr Zr Zr Al Al Si Si Si Si
ZrAl(ZrSi)2ZrAlSi2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrAl clusters, two ZrAlSi2 clusters, and two ZrSi clusters. In each ZrAl cluster, Zr(2) is bonded in a single-bond geometry to one Al(2) atom. The Zr(2)-Al(2) bond length is 0.95 Å. Al(2) is bonded in a single-bond geometry to one Zr(2) atom. In each ZrAlSi2 cluster, Zr(3) is bonded in a 2-coordinate geometry to one Al(1) and two equivalent Si(1) atoms. The Zr(3)-Al(1) bond length is 0.95 Å. Both Zr(3)-Si(1) bond lengths are 0.35 Å. Al(1) is bonded in a single-bond geometry to one Zr(3) atom. Si(1) is bonded in a single-bond geometry to one Zr(3) atom. In each ZrSi cluster, Zr(1) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Si(2,3) atoms. The Zr(1)-Zr(1) bond length is 0.39 Å. Both Zr(1)-Si(2,3) bond lengths are 0.62 Å. Si(2,3) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms.