data_Nb4BiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4BiCl
_chemical_formula_sum   'Nb4 Bi1 Cl1'
_cell_volume   123.25
_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
  Nb  Nb2  1  0.97  0.97  0.93  1.0
  Nb  Nb3  1  0.97  0.93  0.97  1.0
  Nb  Nb4  1  0.93  0.97  0.97  1.0
  Nb  Nb5  1  0.93  0.93  0.93  1.0
  Bi  Bi0  1  0.92  0.92  0.92  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Nb4BiCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   13.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb4BiCl
_chemical_formula_sum   'Nb12 Bi3 Cl3'
_cell_volume   369.74
_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
  Nb  Nb0  9  0.03  0.01  0.04  1.0
  Nb  Nb1  3  0.0  0.0  0.07  1.0
  Bi  Bi2  3  0.0  0.0  0.08  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Bi Cl
Nb Nb Nb Nb Bi Cl 0 1 o o o 0 2 o o o 0 5 + + + 1 2 o o o 1 5 + + + 2 5 + + + 3 4 o o o 
Nb4BiCl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Nb4BiCl clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Nb(2), two equivalent Nb(1), and one Cl(1) atom. The Nb(1)-Nb(2) bond length is 0.43 Å. Both Nb(1)-Nb(1) bond lengths are 0.25 Å. The Nb(1)-Cl(1) bond length is 0.60 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to three equivalent Nb(1) and one Bi(1) atom. The Nb(2)-Bi(1) bond length is 0.04 Å. Bi(1) is bonded in a single-bond geometry to one Nb(2) atom. Cl(1) is bonded in a 3-coordinate geometry to three equivalent Nb(1) atoms.