data_ZrBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.82
_cell_length_b   9.82
_cell_length_c   9.82
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBi4
_chemical_formula_sum   'Zr4 Bi16'
_cell_volume   728.86
_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
  Zr  Zr16  1  0.89  0.89  0.89  1.0
  Zr  Zr17  1  0.22  0.78  0.78  1.0
  Zr  Zr18  1  0.78  0.22  0.78  1.0
  Zr  Zr19  1  0.78  0.78  0.22  1.0
  Bi  Bi0  1  0.76  0.76  0.76  1.0
  Bi  Bi1  1  0.09  0.91  0.91  1.0
  Bi  Bi2  1  0.91  0.09  0.91  1.0
  Bi  Bi3  1  0.91  0.91  0.09  1.0
  Bi  Bi4  1  0.0  0.0  0.7  1.0
  Bi  Bi5  1  0.0  0.0  0.64  1.0
  Bi  Bi6  1  0.0  0.7  0.0  1.0
  Bi  Bi7  1  0.0  0.64  0.0  1.0
  Bi  Bi8  1  0.7  0.0  0.0  1.0
  Bi  Bi9  1  0.64  0.0  0.0  1.0
  Bi  Bi10  1  0.67  0.0  0.83  1.0
  Bi  Bi11  1  0.0  0.67  0.83  1.0
  Bi  Bi12  1  0.0  0.83  0.67  1.0
  Bi  Bi13  1  0.67  0.83  0.0  1.0
  Bi  Bi14  1  0.83  0.67  0.0  1.0
  Bi  Bi15  1  0.83  0.0  0.67  1.0

data_ZrBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   16.04
_cell_length_b   16.04
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBi4
_chemical_formula_sum   'Zr12 Bi48'
_cell_volume   2186.59
_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
  Zr  Zr0  9  0.19  0.37  0.59  1.0
  Zr  Zr1  3  0.0  0.0  0.89  1.0
  Bi  Bi2  18  0.0  0.17  0.83  1.0
  Bi  Bi3  9  0.1  0.55  0.55  1.0
  Bi  Bi4  9  0.1  0.2  0.9  1.0
  Bi  Bi5  9  0.12  0.06  0.97  1.0
  Bi  Bi6  3  0.0  0.0  0.76  1.0

Zr Zr Zr Zr Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi
ZrBi4 crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted tetrahedral geometry to one Bi(1) and three equivalent Bi(2) atoms. The Zr(1)-Bi(1) bond length is 1.27 Å. All Zr(1)-Bi(2) bond lengths are 1.87 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Bi(2), one Bi(4), and two equivalent Bi(5) atoms. The Zr(2)-Bi(2) bond length is 2.44 Å. The Zr(2)-Bi(4) bond length is 3.38 Å. Both Zr(2)-Bi(5) bond lengths are 2.41 Å. There are five inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and two equivalent Bi(5) atoms. Both Bi(2)-Bi(5) bond lengths are 1.97 Å. In the third Bi site, Bi(3) is bonded in a distorted trigonal non-coplanar geometry to one Bi(4) and two equivalent Bi(5) atoms. The Bi(3)-Bi(4) bond length is 0.52 Å. Both Bi(3)-Bi(5) bond lengths are 1.56 Å. In the fourth Bi site, Bi(4) is bonded in a distorted single-bond geometry to one Zr(2) and one Bi(3) atom. In the fifth Bi site, Bi(5) is bonded in a 3-coordinate geometry to one Zr(2), one Bi(2), and one Bi(3) atom.