data_BiTeW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeW
_chemical_formula_sum   'Bi1 Te1 W1'
_cell_volume   79.59
_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
  Bi  Bi0  1  0.41  0.41  0.41  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.71  0.71  0.71  1.0

data_BiTeW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiTeW
_chemical_formula_sum   'Bi3 Te3 W3'
_cell_volume   238.78
_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
  Bi  Bi0  3  0.0  0.0  0.59  1.0
  Te  Te1  3  0.0  0.0  -0.0  1.0
  W  W2  3  0.0  0.0  0.29  1.0

Bi Te W
Bi Te W 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - o 1 2 - o - 1 2 o - - 
WBiTe is half-Heusler structured and crystallizes in the trigonal R3m space group. W(1) is bonded to four equivalent Bi(1) and four equivalent Te(1) atoms to form distorted WBi4Te4 hexagonal bipyramids that share corners with six equivalent Bi(1)Te3W4 hexagonal pyramids, corners with six equivalent Te(1)Bi3W4 hexagonal pyramids, edges with twelve equivalent W(1)Bi4Te4 hexagonal bipyramids, edges with three equivalent Bi(1)Te3W4 hexagonal pyramids, and edges with three equivalent Te(1)Bi3W4 hexagonal pyramids. There are three shorter (2.83 Å) and one longer (3.46 Å) W(1)-Bi(1) bond length. There are three shorter (2.83 Å) and one longer (3.46 Å) W(1)-Te(1) bond length. Bi(1) is bonded to four equivalent W(1) and three equivalent Te(1) atoms to form distorted BiTe3W4 hexagonal pyramids that share corners with six equivalent W(1)Bi4Te4 hexagonal bipyramids, corners with four equivalent Te(1)Bi3W4 hexagonal pyramids, corners with six equivalent Bi(1)Te3W4 hexagonal pyramids, edges with three equivalent W(1)Bi4Te4 hexagonal bipyramids, edges with six equivalent Bi(1)Te3W4 hexagonal pyramids, and edges with six equivalent Te(1)Bi3W4 hexagonal pyramids. All Bi(1)-Te(1) bond lengths are 2.95 Å. Te(1) is bonded to four equivalent W(1) and three equivalent Bi(1) atoms to form distorted TeBi3W4 hexagonal pyramids that share corners with six equivalent W(1)Bi4Te4 hexagonal bipyramids, corners with four equivalent Bi(1)Te3W4 hexagonal pyramids, corners with six equivalent Te(1)Bi3W4 hexagonal pyramids, edges with three equivalent W(1)Bi4Te4 hexagonal bipyramids, edges with six equivalent Bi(1)Te3W4 hexagonal pyramids, and edges with six equivalent Te(1)Bi3W4 hexagonal pyramids.