data_Na4WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4WBr
_chemical_formula_sum   'Na4 W1 Br1'
_cell_volume   172.2
_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
  Na  Na1  1  0.51  0.51  0.32  1.0
  Na  Na2  1  0.51  0.32  0.51  1.0
  Na  Na3  1  0.32  0.51  0.51  1.0
  Na  Na4  1  0.32  0.32  0.32  1.0
  W  W5  1  0.62  0.62  0.62  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Na4WBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4WBr
_chemical_formula_sum   'Na12 W3 Br3'
_cell_volume   516.61
_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
  Na  Na0  9  0.13  0.07  0.55  1.0
  Na  Na1  3  0.0  0.0  0.68  1.0
  W  W2  3  0.0  0.0  0.38  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Na Na Na Na W Br
Na4WBr crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), and two equivalent W(1) atoms. The Na(1)-Na(2) bond length is 2.13 Å. Both Na(1)-Na(1) bond lengths are 1.23 Å. There is one shorter (2.77 Å) and one longer (3.77 Å) Na(1)-W(1) bond length. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent W(1), and three equivalent Br(1) atoms. All Na(2)-W(1) bond lengths are 3.63 Å. All Na(2)-Br(1) bond lengths are 3.61 Å. W(1) is bonded in a 9-coordinate geometry to three equivalent Na(2) and six equivalent Na(1) atoms. Br(1) is bonded in a 3-coordinate geometry to three equivalent Na(2) atoms.