data_Cd3NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3NiSn
_chemical_formula_sum   'Cd3 Ni1 Sn1'
_cell_volume   122.63
_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
  Cd  Cd2  1  0.0  0.48  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.48  1.0
  Cd  Cd4  1  0.48  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.48  0.48  0.48  1.0

data_Cd3NiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cd3NiSn
_chemical_formula_sum   'Cd9 Ni3 Sn3'
_cell_volume   367.88
_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
  Cd  Cd0  9  0.17  0.34  0.83  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  3  0.0  0.0  0.48  1.0

Cd Cd Cd Ni Sn
Cd Cd Cd Ni Sn 0 3 o o o 0 3 o + o 0 4 o o o 0 4 o o - 0 4 - o o 0 4 - o - 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o - o 1 4 - o o 1 4 - - o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o o - 2 4 o - o 2 4 o - - 3 4 o o o 
NiCd3Sn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded to six equivalent Cd(1) atoms to form corner-sharing NiCd6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.40 Å) and three longer (2.56 Å) Ni(1)-Cd(1) bond lengths. Cd(1) is bonded in a distorted linear geometry to two equivalent Ni(1) and three equivalent Sn(1) atoms. There is one shorter (3.40 Å) and two longer (3.51 Å) Cd(1)-Sn(1) bond lengths. Sn(1) is bonded in a 9-coordinate geometry to nine equivalent Cd(1) atoms.