data_TiSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   4.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiNi
_chemical_formula_sum   'Ti1 Si1 Ni1'
_cell_volume   47.76
_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
  Ti  Ti2  1  0.44  0.44  0.44  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.88  0.88  0.88  1.0

data_TiSiNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   9.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiSiNi
_chemical_formula_sum   'Ti3 Si3 Ni3'
_cell_volume   143.28
_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
  Ti  Ti0  3  0.0  0.0  0.56  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.12  1.0

Ti Si Ni
TiNiSi crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Si(1) atoms. All Ti(1)-Ni(1) bond lengths are 2.58 Å. All Ti(1)-Si(1) bond lengths are 2.58 Å. Ni(1) is bonded to three equivalent Ti(1) and one Si(1) atom to form distorted NiTi3Si tetrahedra that share corners with three equivalent Si(1)Ti3Ni tetrahedra, corners with six equivalent Ni(1)Ti3Si tetrahedra, and edges with three equivalent Si(1)Ti3Ni tetrahedra. The Ni(1)-Si(1) bond length is 1.20 Å. Si(1) is bonded to three equivalent Ti(1) and one Ni(1) atom to form distorted SiTi3Ni tetrahedra that share corners with three equivalent Ni(1)Ti3Si tetrahedra, corners with six equivalent Si(1)Ti3Ni tetrahedra, and edges with three equivalent Ni(1)Ti3Si tetrahedra.