data_CrW4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrW4Cl
_chemical_formula_sum   'Cr1 W4 Cl1'
_cell_volume   104.71
_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
  Cr  Cr1  1  0.61  0.61  0.61  1.0
  W  W2  1  0.68  0.8  0.68  1.0
  W  W3  1  0.8  0.68  0.68  1.0
  W  W4  1  0.8  0.8  0.8  1.0
  W  W5  1  0.68  0.68  0.8  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrW4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrW4Cl
_chemical_formula_sum   'Cr3 W12 Cl3'
_cell_volume   314.14
_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
  Cr  Cr0  3  0.0  0.0  0.39  1.0
  W  W1  9  0.04  0.08  0.28  1.0
  W  W2  3  0.0  0.0  0.2  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Cr W W W W Cl
Cr W W W W Cl 0 4 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 4 o o o 1 2 o o o 1 3 o o o 1 5 + + o 1 5 + o + 1 5 o + + 2 4 o o o 2 3 o o o 2 5 + + o 2 5 o + + 2 5 + o + 3 4 o o o 3 5 + + + 4 5 + + o 4 5 + o + 4 5 o + + 
W4CrCl crystallizes in the trigonal R3m space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a 2-coordinate geometry to one W(2), two equivalent W(1), and one Cr(1) atom. The W(1)-W(2) bond length is 1.15 Å. Both W(1)-W(1) bond lengths are 0.66 Å. The W(1)-Cr(1) bond length is 1.46 Å. In the second W site, W(2) is bonded in a 7-coordinate geometry to three equivalent W(1), three equivalent Cr(1), and one Cl(1) atom. All W(2)-Cr(1) bond lengths are 3.56 Å. The W(2)-Cl(1) bond length is 2.54 Å. Cr(1) is bonded in a 3-coordinate geometry to three equivalent W(1) and three equivalent W(2) atoms. Cl(1) is bonded in a distorted single-bond geometry to one W(2) atom.