data_Y2ZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.2
_cell_length_b   10.2
_cell_length_c   10.2
_cell_angle_alpha   19.55
_cell_angle_beta   19.55
_cell_angle_gamma   19.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2ZrZn
_chemical_formula_sum   'Y2 Zr1 Zn1'
_cell_volume   104.03
_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  0.0  0.0  0.35  1.0
  Y  Y1  1  0.0  0.0  0.67  1.0
  Zr  Zr3  1  0.0  0.0  0.01  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   6.0
_cell_length_b   3.46
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2ZrZn
_chemical_formula_sum   'Y4 Zr2 Zn2'
_cell_volume   208.06
_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  0.0  0.0  0.33  1.0
  Y  Y1  2  0.0  0.0  0.65  1.0
  Zr  Zr2  2  0.0  0.0  0.99  1.0
  Zn  Zn3  2  0.0  0.0  0.0  1.0

Y Y Zr Zn
Y2ZrZn crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Y(2), six equivalent Y(1), and one Zr(1) atom to form a mixture of distorted corner and edge-sharing YY7Zr hexagonal bipyramids. The Y(1)-Y(2) bond length is 3.32 Å. All Y(1)-Y(1) bond lengths are 3.46 Å. The Y(1)-Zr(1) bond length is 3.44 Å. 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 3.35 Å. Zr(1) is bonded in a single-bond geometry to one Y(1) and one Zn(1) atom. The Zr(1)-Zn(1) bond length is 0.09 Å. Zn(1) is bonded in a single-bond geometry to one Y(2) and one Zr(1) atom.