data_Y2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrZn
_chemical_formula_sum   'Y2 Zr1 Zn1'
_cell_volume   100.44
_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  Y0  1  0.72  0.72  0.54  1.0
  Y  Y1  1  0.72  0.72  0.91  1.0
  Zr  Zr3  1  0.0  0.0  0.23  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_Y2ZrZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2ZrZn
_chemical_formula_sum   'Y4 Zr2 Zn2'
_cell_volume   200.89
_cell_formula_units_Z   2
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
  Y  Y0  2  0.22  0.5  0.54  1.0
  Y  Y1  2  0.22  0.5  0.91  1.0
  Zr  Zr2  2  0.0  0.0  0.23  1.0
  Zn  Zn3  2  0.0  0.0  0.0  1.0

Y Y Zr Zn
Y Y Zr Zn 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 o o o 1 3 + + + 2 3 o o o 
Y2ZrZn crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one Y(2), four equivalent Y(1), and three equivalent Zr(1) atoms. The Y(1)-Y(2) bond length is 3.15 Å. All Y(1)-Y(1) bond lengths are 3.45 Å. There is one shorter (2.98 Å) and two longer (3.76 Å) Y(1)-Zr(1) bond lengths. In the second Y site, Y(2) is bonded in a distorted single-bond geometry to one Y(1) and one Zn(1) atom. The Y(2)-Zn(1) bond length is 1.53 Å. Zr(1) is bonded in a distorted single-bond geometry to three equivalent Y(1) and one Zn(1) atom. The Zr(1)-Zn(1) bond length is 1.93 Å. Zn(1) is bonded in a 2-coordinate geometry to one Y(2) and one Zr(1) atom.