data_NbAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Bi
_chemical_formula_sum   'Nb1 Al2 Bi1'
_cell_volume   80.42
_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  Nb3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.5  0.6  1.0
  Al  Al1  1  0.5  0.0  0.6  1.0
  Bi  Bi2  1  0.5  0.5  0.0  1.0

data_NbAl2Bi
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NbAl2Bi
_chemical_formula_sum   'Nb1 Al2 Bi1'
_cell_volume   80.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Nb0  1  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.5  0.6  1.0
  Bi  Bi2  1  0.5  0.5  0.0  1.0

Nb Al Al Bi
Nb Al Al Bi 0 3 - - o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 o o + 1 3 - o o 1 3 - o + 1 3 o o o 1 3 o o + 1 2 - + o 1 1 o o + 2 3 o - o 2 3 o - + 2 3 o o o 2 3 o o + 2 2 o o + 3 3 o o + 
NbAl2Bi crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 14-coordinate geometry to two equivalent Nb(1), eight equivalent Al(1), and four equivalent Bi(1) atoms. Both Nb(1)-Nb(1) bond lengths are 3.21 Å. There are a spread of Nb(1)-Al(1) bond distances ranging from 2.79-3.18 Å. There are a spread of Nb(1)-Bi(1) bond distances ranging from 3.51-3.57 Å. Al(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Bi(1) atoms. There are a spread of Al(1)-Bi(1) bond distances ranging from 2.79-3.18 Å. Bi(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and eight equivalent Al(1) atoms.