data_TiNi4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi4Cl
_chemical_formula_sum   'Ti1 Ni4 Cl1'
_cell_volume   77.13
_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  Ti5  1  0.07  0.07  0.07  1.0
  Ni  Ni1  1  0.54  0.22  0.22  1.0
  Ni  Ni2  1  0.22  0.22  0.54  1.0
  Ni  Ni3  1  0.22  0.54  0.22  1.0
  Ni  Ni4  1  0.54  0.54  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiNi4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNi4Cl
_chemical_formula_sum   'Ti3 Ni12 Cl3'
_cell_volume   231.38
_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  0.93  1.0
  Ni  Ni1  9  0.11  0.21  0.68  1.0
  Ni  Ni2  3  0.0  0.0  0.46  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ti Ni Ni Ni Ni Cl
Ti Ni Ni Ni Ni Cl 0 5 o o o 0 4 o o - 0 4 o - o 0 4 - o o 1 3 o o o 1 2 o o o 1 4 o o o 1 4 o o - 1 4 o - o 2 3 o o o 2 4 o o o 2 4 o - o 2 4 - o o 3 4 o o o 3 4 o o - 3 4 - o o 4 5 o + + 4 5 + o + 4 5 + + o 
TiNi4Cl crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to three equivalent Ni(2) and one Cl(1) atom. All Ti(1)-Ni(2) bond lengths are 3.20 Å. The Ti(1)-Cl(1) bond length is 0.79 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ni(2) and one Cl(1) atom. There is one shorter (2.67 Å) and two longer (2.81 Å) Ni(1)-Ni(2) bond lengths. The Ni(1)-Cl(1) bond length is 1.87 Å. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Ti(1) and nine equivalent Ni(1) atoms. Cl(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Ni(1) atoms.