data_NiWCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiWCl3
_chemical_formula_sum   'Ni1 W1 Cl3'
_cell_volume   113.98
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  W  W1  1  0.42  0.42  0.42  1.0
  Cl  Cl2  1  0.42  0.0  0.42  1.0
  Cl  Cl3  1  0.42  0.42  0.0  1.0
  Cl  Cl4  1  0.0  0.42  0.42  1.0

data_NiWCl3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiWCl3
_chemical_formula_sum   'Ni3 W3 Cl9'
_cell_volume   341.94
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  W  W1  3  0.0  0.0  0.42  1.0
  Cl  Cl2  9  0.05  0.53  0.95  1.0

Ni W Cl Cl Cl
Ni W Cl Cl Cl 0 2 - o o 0 2 o o - 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 0 4 o - o 0 4 o o - 0 4 o o o 0 1 o o o 1 4 o o o 1 2 o o o 1 3 o o o 
WNiCl3 crystallizes in the trigonal R3m space group. W(1) is bonded to six equivalent Cl(1) atoms to form corner-sharing WCl6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.06 Å) and three longer (2.79 Å) W(1)-Cl(1) bond lengths. Ni(1) is bonded in a 3-coordinate geometry to three equivalent Cl(1) atoms. All Ni(1)-Cl(1) bond lengths are 2.91 Å. Cl(1) is bonded in a distorted T-shaped geometry to two equivalent W(1) and one Ni(1) atom.