data_Y2ZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZnSn
_chemical_formula_sum   'Y2 Zn1 Sn1'
_cell_volume   102.96
_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
  Y  Y1  1  0.58  0.58  0.58  1.0
  Y  Y2  1  0.72  0.72  0.72  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Sn  Sn0  1  0.86  0.86  0.86  1.0

data_Y2ZnSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2ZnSn
_chemical_formula_sum   'Y6 Zn3 Sn3'
_cell_volume   308.88
_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
  Y  Y0  3  0.0  0.0  0.28  1.0
  Y  Y1  3  0.0  0.0  0.42  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.14  1.0

Y Y Zn Sn
Y Y Zn Sn 0 1 o o o 1 3 o o o 2 3 - - - 
Y2ZnSn crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to one Y(2) and three equivalent Sn(1) atoms. The Y(1)-Y(2) bond length is 1.80 Å. All Y(1)-Sn(1) bond lengths are 3.11 Å. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Y(1) and one Sn(1) atom. The Y(2)-Sn(1) bond length is 1.80 Å. Zn(1) is bonded in a distorted single-bond geometry to one Sn(1) atom. The Zn(1)-Sn(1) bond length is 1.80 Å. Sn(1) is bonded in a distorted linear geometry to one Y(2), three equivalent Y(1), and one Zn(1) atom.