data_YZnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZnBi2
_chemical_formula_sum   'Y1 Zn1 Bi2'
_cell_volume   111.99
_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  Y2  1  0.91  0.91  0.91  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.74  0.74  0.74  1.0
  Bi  Bi1  1  0.83  0.83  0.83  1.0

data_YZnBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZnBi2
_chemical_formula_sum   'Y3 Zn3 Bi6'
_cell_volume   335.97
_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  0.09  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.17  1.0
  Bi  Bi3  3  0.0  0.0  0.26  1.0

Y Zn Bi Bi
YZnBi2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a linear geometry to one Zn(1) and one Bi(2) atom. The Y(1)-Zn(1) bond length is 1.15 Å. The Y(1)-Bi(2) bond length is 1.15 Å. Zn(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Bi(1) atoms. All Zn(1)-Bi(1) bond lengths are 3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Zn(1) and one Bi(2) atom to form distorted corner-sharing BiZn3Bi tetrahedra. The Bi(1)-Bi(2) bond length is 1.15 Å. In the second Bi site, Bi(2) is bonded in a distorted linear geometry to one Y(1) and one Bi(1) atom.