data_ScNi4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNi4Sn
_chemical_formula_sum   'Sc1 Ni4 Sn1'
_cell_volume   82.38
_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
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.59  0.59  0.32  1.0
  Ni  Ni1  1  0.59  0.32  0.59  1.0
  Ni  Ni2  1  0.32  0.32  0.32  1.0
  Ni  Ni3  1  0.32  0.59  0.59  1.0
  Sn  Sn5  1  0.73  0.73  0.73  1.0

data_ScNi4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNi4Sn
_chemical_formula_sum   'Sc3 Ni12 Sn3'
_cell_volume   247.15
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  9  0.18  0.09  0.5  1.0
  Ni  Ni2  3  0.0  0.0  0.68  1.0
  Sn  Sn3  3  0.0  0.0  0.27  1.0

Sc Ni Ni Ni Ni Sn
ScNi4Sn crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and three equivalent Sn(1) atoms. All Sc(1)-Ni(1) bond lengths are 2.87 Å. All Sc(1)-Ni(2) bond lengths are 2.83 Å. All Sc(1)-Sn(1) bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Sc(1), two equivalent Ni(1), and one Sn(1) atom. Both Ni(1)-Ni(1) bond lengths are 1.33 Å. The Ni(1)-Sn(1) bond length is 2.41 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Ni(1) atoms.