data_NiSn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   128.18
_cell_angle_beta   128.18
_cell_angle_gamma   76.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Bi
_chemical_formula_sum   'Ni1 Sn2 Bi1'
_cell_volume   95.91
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.37  0.0  0.13  1.0
  Sn  Sn3  1  0.0  0.0  0.27  1.0
  Bi  Bi0  1  0.0  0.37  0.13  1.0

data_NiSn2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.43
_cell_angle_alpha   115.91
_cell_angle_beta   115.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSn2Bi
_chemical_formula_sum   'Ni1 Sn2 Bi1'
_cell_volume   95.91
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.73  0.0  0.73  1.0
  Sn  Sn2  1  0.87  0.0  0.24  1.0
  Bi  Bi3  1  0.24  0.37  0.24  1.0

Ni Sn Sn Bi
Ni Sn Sn Bi 0 3 o o o 0 1 o o o 0 2 o o o 
NiSn2Bi is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NiSn2Bi cluster. Ni(1) is bonded in a trigonal non-coplanar geometry to one Sn(1), one Sn(2), and one Bi(1) atom. The Ni(1)-Sn(1) bond length is 1.67 Å. The Ni(1)-Sn(2) bond length is 1.44 Å. The Ni(1)-Bi(1) bond length is 1.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a single-bond geometry to one Ni(1) atom. In the second Sn site, Sn(2) is bonded in a distorted single-bond geometry to one Ni(1) atom. Bi(1) is bonded in a distorted single-bond geometry to one Ni(1) atom.