data_Nb2OsW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2OsW
_chemical_formula_sum   'Nb2 Os1 W1'
_cell_volume   65.69
_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
  Nb  Nb0  1  0.6  0.6  0.6  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.8  0.8  0.8  1.0
  W  W3  1  0.2  0.2  0.2  1.0

data_Nb2OsW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2OsW
_chemical_formula_sum   'Nb6 Os3 W3'
_cell_volume   197.08
_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
  Nb  Nb0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.4  1.0
  Os  Os2  3  0.0  0.0  0.2  1.0
  W  W3  3  0.0  0.0  0.8  1.0

Nb Nb Os W
Nb Nb Os W 0 2 o - o 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 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - - - 1 3 o o o 1 3 o o - 1 3 - o o 1 3 o - o 2 3 o + + 2 3 + o + 2 3 + + o 
Nb2WOs crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to three equivalent W(1) and one Os(1) atom. All Nb(1)-W(1) bond lengths are 2.71 Å. The Nb(1)-Os(1) bond length is 2.25 Å. In the second Nb site, Nb(2) is bonded in a linear geometry to four equivalent W(1) and one Os(1) atom. There is one shorter (2.25 Å) and three longer (2.99 Å) Nb(2)-W(1) bond lengths. The Nb(2)-Os(1) bond length is 2.18 Å. W(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), four equivalent Nb(2), and three equivalent Os(1) atoms. All W(1)-Os(1) bond lengths are 2.71 Å. Os(1) is bonded in a distorted linear geometry to one Nb(1), one Nb(2), and three equivalent W(1) atoms.