data_Nb3ZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3ZnSn
_chemical_formula_sum   'Nb3 Zn1 Sn1'
_cell_volume   128.57
_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  Nb1  1  0.52  0.0  0.52  1.0
  Nb  Nb2  1  0.52  0.52  0.0  1.0
  Nb  Nb3  1  0.0  0.52  0.52  1.0
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Sn  Sn4  1  0.52  0.52  0.52  1.0

data_Nb3ZnSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb3ZnSn
_chemical_formula_sum   'Nb9 Zn3 Sn3'
_cell_volume   385.72
_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  0.17  0.35  0.35  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.52  1.0

Nb Nb Nb Zn Sn
Nb Nb Nb Zn Sn 0 4 o - o 0 4 o o o 0 3 + o + 0 3 + o o 0 3 o o + 0 3 o o o 1 4 o o - 1 4 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 4 - o o 2 4 o o o 2 3 o + + 2 3 o + o 2 3 o o + 2 3 o o o 3 4 - - - 
Nb3ZnSn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Nb(1) is bonded in a distorted linear geometry to three equivalent Zn(1) and two equivalent Sn(1) atoms. There is one shorter (3.40 Å) and two longer (3.57 Å) Nb(1)-Zn(1) bond lengths. There is one shorter (2.40 Å) and one longer (2.64 Å) Nb(1)-Sn(1) bond length. Zn(1) is bonded in a 9-coordinate geometry to nine equivalent Nb(1) atoms. Sn(1) is bonded to six equivalent Nb(1) atoms to form corner-sharing SnNb6 octahedra. The corner-sharing octahedra are not tilted.