data_AlZn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Si
_chemical_formula_sum   'Al1 Zn2 Si1'
_cell_volume   64.93
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.6  0.6  0.6  1.0
  Zn  Zn3  1  0.79  0.79  0.79  1.0
  Si  Si1  1  0.19  0.19  0.19  1.0

data_AlZn2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlZn2Si
_chemical_formula_sum   'Al3 Zn6 Si3'
_cell_volume   194.8
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  3  0.0  0.0  0.21  1.0
  Zn  Zn2  3  0.0  0.0  0.4  1.0
  Si  Si3  3  0.0  0.0  0.81  1.0

Al Zn Zn Si
Al Zn Zn Si 0 2 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 
Zn2AlSi crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to one Zn(2), three equivalent Al(1), and three equivalent Si(1) atoms. The Zn(1)-Zn(2) bond length is 2.10 Å. All Zn(1)-Al(1) bond lengths are 2.72 Å. All Zn(1)-Si(1) bond lengths are 2.72 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one Zn(1), one Al(1), and three equivalent Si(1) atoms. The Zn(2)-Al(1) bond length is 2.37 Å. All Zn(2)-Si(1) bond lengths are 2.72 Å. Al(1) is bonded in a 1-coordinate geometry to one Zn(2), three equivalent Zn(1), and one Si(1) atom. The Al(1)-Si(1) bond length is 2.10 Å. Si(1) is bonded in a distorted single-bond geometry to three equivalent Zn(1), three equivalent Zn(2), and one Al(1) atom.