data_Zr2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   5.15
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBi
_chemical_formula_sum   'Zr2 Nb1 Bi1'
_cell_volume   128.53
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.58  0.67  1.0
  Nb  Nb1  1  0.34  0.0  0.67  1.0
  Bi  Bi0  1  0.34  0.58  0.0  1.0

data_Zr2NbBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   5.15
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBi
_chemical_formula_sum   'Zr2 Nb1 Bi1'
_cell_volume   128.53
_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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.58  0.67  1.0
  Nb  Nb2  1  0.34  0.0  0.67  1.0
  Bi  Bi3  1  0.34  0.58  0.0  1.0

Zr Zr Nb Bi
Zr Zr Nb Bi 0 1 o - - 0 3 o - o 0 2 o o - 1 2 o + o 1 3 o o + 2 3 o - + 
Zr2NbBi crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to three equivalent Nb(1) and three equivalent Bi(1) atoms. There are a spread of Zr(1)-Nb(1) bond distances ranging from 2.38-3.90 Å. There are a spread of Zr(1)-Bi(1) bond distances ranging from 2.70-3.79 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to three equivalent Nb(1) and three equivalent Bi(1) atoms. There are a spread of Zr(2)-Nb(1) bond distances ranging from 2.70-3.79 Å. There are a spread of Zr(2)-Bi(1) bond distances ranging from 2.38-3.90 Å. Nb(1) is bonded in a 8-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and two equivalent Bi(1) atoms. There is one shorter (2.82 Å) and one longer (3.45 Å) Nb(1)-Bi(1) bond length. Bi(1) is bonded in a 8-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and two equivalent Nb(1) atoms.