data_YCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuBi2
_chemical_formula_sum   'Y1 Cu1 Bi2'
_cell_volume   105.97
_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  Y3  1  0.63  0.63  0.63  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.76  0.76  0.76  1.0
  Bi  Bi1  1  0.88  0.88  0.88  1.0

data_YCuBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCuBi2
_chemical_formula_sum   'Y3 Cu3 Bi6'
_cell_volume   317.91
_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  0.37  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.12  1.0
  Bi  Bi3  3  0.0  0.0  0.24  1.0

Y Cu Bi Bi
Y Cu Bi Bi 0 2 o o o 1 3 - - - 2 3 o o o 
YCuBi2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Bi(1) and three equivalent Bi(2) atoms. The Y(1)-Bi(1) bond length is 1.59 Å. All Y(1)-Bi(2) bond lengths are 3.28 Å. Cu(1) is bonded in a single-bond geometry to one Bi(2) atom. The Cu(1)-Bi(2) bond length is 1.59 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Y(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.59 Å. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Cu(1), and one Bi(1) atom.