data_Y4Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29
_cell_length_b   9.29
_cell_length_c   9.29
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Zn
_chemical_formula_sum   'Y16 Zn4'
_cell_volume   617.7
_cell_formula_units_Z   4
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  0.62  0.62  0.62  1.0
  Y  Y1  1  0.75  0.75  0.25  1.0
  Y  Y2  1  0.75  0.25  0.75  1.0
  Y  Y3  1  0.25  0.75  0.75  1.0
  Y  Y4  1  0.43  0.0  0.0  1.0
  Y  Y5  1  0.3  0.0  0.0  1.0
  Y  Y6  1  0.0  0.43  0.0  1.0
  Y  Y7  1  0.0  0.3  0.0  1.0
  Y  Y8  1  0.0  0.0  0.43  1.0
  Y  Y9  1  0.0  0.0  0.3  1.0
  Y  Y10  1  0.68  0.37  0.0  1.0
  Y  Y11  1  0.68  0.0  0.37  1.0
  Y  Y12  1  0.0  0.68  0.37  1.0
  Y  Y13  1  0.37  0.68  0.0  1.0
  Y  Y14  1  0.37  0.0  0.68  1.0
  Y  Y15  1  0.0  0.37  0.68  1.0
  Zn  Zn16  1  0.42  0.42  0.42  1.0
  Zn  Zn17  1  0.95  0.95  0.05  1.0
  Zn  Zn18  1  0.95  0.05  0.95  1.0
  Zn  Zn19  1  0.05  0.95  0.95  1.0

data_Y4Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.17
_cell_length_b   15.17
_cell_length_c   9.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4Zn
_chemical_formula_sum   'Y48 Zn12'
_cell_volume   1853.09
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.32  0.68  1.0
  Y  Y1  9  0.0  0.5  0.25  1.0
  Y  Y2  9  0.19  0.38  0.81  1.0
  Y  Y3  9  0.2  0.1  0.1  1.0
  Y  Y4  3  0.0  0.0  0.62  1.0
  Zn  Zn5  9  0.07  0.03  0.98  1.0
  Zn  Zn6  3  0.0  0.0  0.42  1.0

Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Y Zn Zn Zn Zn
Y4Zn crystallizes in the trigonal R3m space group. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to three equivalent Y(2) and one Zn(1) atom. All Y(1)-Y(2) bond lengths are 4.36 Å. The Y(1)-Zn(1) bond length is 1.87 Å. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one Y(1), one Y(3), one Y(4), four equivalent Y(5), and one Zn(2) atom. The Y(2)-Y(3) bond length is 2.21 Å. The Y(2)-Y(4) bond length is 2.46 Å. There are two shorter (2.59 Å) and two longer (3.25 Å) Y(2)-Y(5) bond lengths. The Y(2)-Zn(2) bond length is 3.57 Å. In the third Y site, Y(3) is bonded in a distorted single-bond geometry to one Y(2), one Y(4), and four equivalent Y(5) atoms. The Y(3)-Y(4) bond length is 1.18 Å. There are two shorter (2.81 Å) and two longer (3.43 Å) Y(3)-Y(5) bond lengths. In the fourth Y site, Y(4) is bonded in a distorted linear geometry to one Y(2), one Y(3), and one Zn(2) atom. The Y(4)-Zn(2) bond length is 2.06 Å. In the fifth Y site, Y(5) is bonded in a 6-coordinate geometry to two equivalent Y(2), two equivalent Y(3), and two equivalent Y(5) atoms. Both Y(5)-Y(5) bond lengths are 3.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Y(1) atom. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one Y(2), one Y(4), and two equivalent Zn(2) atoms. Both Zn(2)-Zn(2) bond lengths are 1.55 Å.