data_In3NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3NiSn
_chemical_formula_sum   'In3 Ni1 Sn1'
_cell_volume   125.58
_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
  In  In2  1  0.0  0.5  0.0  1.0
  In  In3  1  0.0  0.0  0.5  1.0
  In  In4  1  0.5  0.0  0.0  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.5  0.5  0.5  1.0

data_In3NiSn
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   In3NiSn
_chemical_formula_sum   'In3 Ni1 Sn1'
_cell_volume   125.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  In  In0  3  0.0  0.0  0.5  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.5  0.5  0.5  1.0

In In In Ni Sn
In In In 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 - - 
NiIn3Sn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded to six equivalent In(1) atoms to form NiIn6 octahedra that share corners with six equivalent Ni(1)In6 octahedra and faces with eight equivalent Sn(1)In12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.48 Å) and three longer (2.52 Å) Ni(1)-In(1) bond lengths. In(1) is bonded in a linear geometry to two equivalent Ni(1) and four equivalent Sn(1) atoms. There are a spread of In(1)-Sn(1) bond distances ranging from 3.51-3.57 Å. Sn(1) is bonded to twelve equivalent In(1) atoms to form distorted SnIn12 cuboctahedra that share corners with twelve equivalent Sn(1)In12 cuboctahedra, faces with six equivalent Sn(1)In12 cuboctahedra, and faces with eight equivalent Ni(1)In6 octahedra.