data_In4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4Bi
_chemical_formula_sum   'In16 Bi4'
_cell_volume   622.3
_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
  In  In4  1  0.22  0.78  0.78  1.0
  In  In5  1  0.6  0.6  0.6  1.0
  In  In6  1  0.78  0.78  0.22  1.0
  In  In7  1  0.78  0.22  0.78  1.0
  In  In8  1  0.0  0.0  0.66  1.0
  In  In9  1  0.0  0.0  0.09  1.0
  In  In10  1  0.0  0.66  0.0  1.0
  In  In11  1  0.0  0.09  0.0  1.0
  In  In12  1  0.09  0.0  0.0  1.0
  In  In13  1  0.66  0.0  0.0  1.0
  In  In14  1  0.0  0.38  0.69  1.0
  In  In15  1  0.38  0.0  0.69  1.0
  In  In16  1  0.38  0.69  0.0  1.0
  In  In17  1  0.0  0.69  0.38  1.0
  In  In18  1  0.69  0.38  0.0  1.0
  In  In19  1  0.69  0.0  0.38  1.0
  Bi  Bi0  1  0.44  0.56  0.56  1.0
  Bi  Bi1  1  0.81  0.81  0.81  1.0
  Bi  Bi2  1  0.56  0.56  0.44  1.0
  Bi  Bi3  1  0.56  0.44  0.56  1.0

data_In4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.21
_cell_length_b   15.21
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4Bi
_chemical_formula_sum   'In48 Bi12'
_cell_volume   1866.9
_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
  In  In0  18  0.0  0.31  0.69  1.0
  In  In1  9  0.06  0.03  0.03  1.0
  In  In2  9  0.11  0.55  0.55  1.0
  In  In3  9  0.19  0.37  0.59  1.0
  In  In4  3  0.0  0.0  0.6  1.0
  Bi  Bi5  9  0.04  0.09  0.52  1.0
  Bi  Bi6  3  0.0  0.0  0.81  1.0

In In In In In In In In In In In In In In In In Bi Bi Bi Bi
In4Bi crystallizes in the trigonal R3m space group. There are five inequivalent In sites. In the first In site, In(1) is bonded in a 8-coordinate geometry to one In(4), three equivalent In(3), and four equivalent In(5) atoms. The In(1)-In(4) bond length is 3.17 Å. There is one shorter (3.38 Å) and two longer (3.51 Å) In(1)-In(3) bond lengths. There are two shorter (2.66 Å) and two longer (3.25 Å) In(1)-In(5) bond lengths. In the second In site, In(2) is bonded in a distorted trigonal pyramidal geometry to one Bi(2) and three equivalent Bi(1) atoms. The In(2)-Bi(2) bond length is 2.02 Å. All In(2)-Bi(1) bond lengths are 1.33 Å. In the third In site, In(3) is bonded in a 1-coordinate geometry to three equivalent In(1), four equivalent In(5), and one Bi(2) atom. There are two shorter (3.21 Å) and two longer (3.45 Å) In(3)-In(5) bond lengths. The In(3)-Bi(2) bond length is 3.04 Å. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one In(1), two equivalent In(4), and one Bi(2) atom. Both In(4)-In(4) bond lengths are 1.43 Å. The In(4)-Bi(2) bond length is 2.18 Å. In the fifth In site, In(5) is bonded in a 6-coordinate geometry to two equivalent In(1), two equivalent In(3), and two equivalent In(5) atoms. Both In(5)-In(5) bond lengths are 3.16 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a single-bond geometry to one In(2) atom. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to one In(2), three equivalent In(3), and three equivalent In(4) atoms.