data_Ru4WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru4WBr
_chemical_formula_sum   'Ru4 W1 Br1'
_cell_volume   96.16
_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
  Ru  Ru1  1  0.54  0.54  0.73  1.0
  Ru  Ru2  1  0.54  0.73  0.54  1.0
  Ru  Ru3  1  0.73  0.54  0.54  1.0
  Ru  Ru4  1  0.73  0.73  0.73  1.0
  W  W5  1  0.45  0.45  0.45  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ru4WBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ru4WBr
_chemical_formula_sum   'Ru12 W3 Br3'
_cell_volume   288.47
_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
  Ru  Ru0  9  0.06  0.12  0.39  1.0
  Ru  Ru1  3  0.0  0.0  0.27  1.0
  W  W2  3  0.0  0.0  0.55  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Ru Ru Ru Ru W Br
WRu4Br crystallizes in the trigonal R3m space group. W(1) is bonded in a 12-coordinate geometry to three equivalent Ru(2), six equivalent Ru(1), and three equivalent Br(1) atoms. All W(1)-Ru(2) bond lengths are 3.06 Å. There are three shorter (1.98 Å) and three longer (3.33 Å) W(1)-Ru(1) bond lengths. All W(1)-Br(1) bond lengths are 3.34 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent W(1), one Ru(2), two equivalent Ru(1), and two equivalent Br(1) atoms. The Ru(1)-Ru(2) bond length is 1.66 Å. Both Ru(1)-Ru(1) bond lengths are 0.96 Å. Both Ru(1)-Br(1) bond lengths are 2.84 Å. In the second Ru site, Ru(2) is bonded in a 10-coordinate geometry to three equivalent W(1), three equivalent Ru(1), and four equivalent Br(1) atoms. There are three shorter (3.07 Å) and one longer (3.41 Å) Ru(2)-Br(1) bond length. Br(1) is bonded in a 13-coordinate geometry to three equivalent W(1), four equivalent Ru(2), and six equivalent Ru(1) atoms.