data_Zr3CuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3CuBi
_chemical_formula_sum   'Zr3 Cu1 Bi1'
_cell_volume   121.21
_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
  Zr  Zr2  1  0.0  0.47  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.47  1.0
  Zr  Zr4  1  0.47  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.47  0.47  0.47  1.0

data_Zr3CuBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.0
_cell_length_b   7.0
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr3CuBi
_chemical_formula_sum   'Zr9 Cu3 Bi3'
_cell_volume   363.64
_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
  Zr  Zr0  9  0.18  0.35  0.82  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.47  1.0

Zr Zr Zr Cu Bi
Zr3CuBi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted linear geometry to two equivalent Cu(1) and four equivalent Bi(1) atoms. There is one shorter (2.35 Å) and one longer (2.60 Å) Zr(1)-Cu(1) bond length. There are a spread of Zr(1)-Bi(1) bond distances ranging from 3.32-3.68 Å. Cu(1) is bonded to six equivalent Zr(1) atoms to form CuZr6 octahedra that share corners with six equivalent Cu(1)Zr6 octahedra and faces with eight equivalent Bi(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to twelve equivalent Zr(1) atoms to form BiZr12 cuboctahedra that share corners with twelve equivalent Bi(1)Zr12 cuboctahedra, faces with six equivalent Bi(1)Zr12 cuboctahedra, and faces with eight equivalent Cu(1)Zr6 octahedra.