data_InW2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InW2Br
_chemical_formula_sum   'In1 W2 Br1'
_cell_volume   71.23
_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
  In  In1  1  0.29  0.29  0.29  1.0
  W  W2  1  0.94  0.94  0.94  1.0
  W  W3  1  0.65  0.65  0.65  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_InW2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InW2Br
_chemical_formula_sum   'In3 W6 Br3'
_cell_volume   213.68
_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
  In  In0  3  0.0  0.0  0.71  1.0
  W  W1  3  0.0  0.0  0.06  1.0
  W  W2  3  0.0  0.0  0.35  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

In W W Br
In W W Br 0 3 o o + 0 3 o + o 0 3 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 + o o 1 2 o + o 1 2 o o + 2 3 o + + 2 3 + o + 2 3 + + o 
W2InBr crystallizes in the trigonal R3m space group. There are two inequivalent W sites. In the first W site, W(1) is bonded in a single-bond geometry to three equivalent In(1) and one Br(1) atom. All W(1)-In(1) bond lengths are 2.70 Å. The W(1)-Br(1) bond length is 0.74 Å. In the second W site, W(2) is bonded in a distorted hexagonal planar geometry to three equivalent In(1) and three equivalent Br(1) atoms. All W(2)-In(1) bond lengths are 2.70 Å. All W(2)-Br(1) bond lengths are 2.70 Å. In(1) is bonded in a distorted q6 geometry to three equivalent W(1), three equivalent W(2), and four equivalent Br(1) atoms. There are three shorter (2.73 Å) and one longer (3.31 Å) In(1)-Br(1) bond length. Br(1) is bonded in a single-bond geometry to one W(1), three equivalent W(2), and four equivalent In(1) atoms.