data_Zr2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   131.46
_cell_angle_beta   131.46
_cell_angle_gamma   71.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiBi
_chemical_formula_sum   'Zr2 Ni1 Bi1'
_cell_volume   81.05
_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  0.17  0.0  0.15  1.0
  Zr  Zr3  1  0.0  0.17  0.15  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.3  1.0

data_Zr2NiBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   125.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NiBi
_chemical_formula_sum   'Zr4 Ni2 Bi2'
_cell_volume   162.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.44  0.41  0.02  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.2  0.5  0.7  1.0

Zr Zr Ni Bi
Zr Zr Ni Bi 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
Zr2NiBi crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2NiBi clusters. Zr(1) is bonded in a single-bond geometry to one Ni(1) and one Bi(1) atom. The Zr(1)-Ni(1) bond length is 0.70 Å. The Zr(1)-Bi(1) bond length is 1.54 Å. Ni(1) is bonded in an L-shaped geometry to two equivalent Zr(1) atoms. Bi(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) atoms.