data_ZrNiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNiSn3
_chemical_formula_sum   'Zr1 Ni1 Sn3'
_cell_volume   120.08
_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  Zr4  1  0.47  0.47  0.47  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.47  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.47  1.0
  Sn  Sn3  1  0.47  0.0  0.0  1.0

data_ZrNiSn3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNiSn3
_chemical_formula_sum   'Zr3 Ni3 Sn9'
_cell_volume   360.25
_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
  Zr  Zr0  3  0.0  0.0  0.47  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Sn  Sn2  9  0.18  0.36  0.82  1.0

Zr Ni Sn Sn Sn
Zr Ni Sn Sn Sn 0 1 o o o 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
ZrNiSn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to twelve equivalent Sn(1) atoms to form ZrSn12 cuboctahedra that share corners with twelve equivalent Zr(1)Sn12 cuboctahedra, faces with six equivalent Zr(1)Sn12 cuboctahedra, and faces with eight equivalent Ni(1)Sn6 octahedra. There are a spread of Zr(1)-Sn(1) bond distances ranging from 3.26-3.72 Å. Ni(1) is bonded to six equivalent Sn(1) atoms to form NiSn6 octahedra that share corners with six equivalent Ni(1)Sn6 octahedra and faces with eight equivalent Zr(1)Sn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.30 Å) and three longer (2.63 Å) Ni(1)-Sn(1) bond lengths. Sn(1) is bonded in a 6-coordinate geometry to four equivalent Zr(1) and two equivalent Ni(1) atoms.