data_CaAlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlW
_chemical_formula_sum   'Ca1 Al1 W1'
_cell_volume   77.77
_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
  Ca  Ca1  1  0.69  0.69  0.69  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  W  W2  1  0.39  0.39  0.39  1.0

data_CaAlW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAlW
_chemical_formula_sum   'Ca3 Al3 W3'
_cell_volume   233.31
_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
  Ca  Ca0  3  0.0  0.0  0.31  1.0
  Al  Al1  3  0.0  0.0  1.0  1.0
  W  W2  3  0.0  0.0  0.61  1.0

Ca Al W
CaWAl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent W(1) and four equivalent Al(1) atoms to form distorted CaAl4W4 hexagonal bipyramids that share corners with six equivalent W(1)Ca4Al3 hexagonal pyramids, corners with six equivalent Al(1)Ca4W3 hexagonal pyramids, edges with twelve equivalent Ca(1)Al4W4 hexagonal bipyramids, edges with three equivalent W(1)Ca4Al3 hexagonal pyramids, and edges with three equivalent Al(1)Ca4W3 hexagonal pyramids. There are three shorter (2.78 Å) and one longer (3.59 Å) Ca(1)-W(1) bond length. There are three shorter (2.78 Å) and one longer (3.59 Å) Ca(1)-Al(1) bond length. W(1) is bonded to four equivalent Ca(1) and three equivalent Al(1) atoms to form distorted WCa4Al3 hexagonal pyramids that share corners with six equivalent Ca(1)Al4W4 hexagonal bipyramids, corners with four equivalent Al(1)Ca4W3 hexagonal pyramids, corners with six equivalent W(1)Ca4Al3 hexagonal pyramids, edges with three equivalent Ca(1)Al4W4 hexagonal bipyramids, edges with six equivalent W(1)Ca4Al3 hexagonal pyramids, and edges with six equivalent Al(1)Ca4W3 hexagonal pyramids. All W(1)-Al(1) bond lengths are 2.84 Å. Al(1) is bonded to four equivalent Ca(1) and three equivalent W(1) atoms to form distorted AlCa4W3 hexagonal pyramids that share corners with six equivalent Ca(1)Al4W4 hexagonal bipyramids, corners with four equivalent W(1)Ca4Al3 hexagonal pyramids, corners with six equivalent Al(1)Ca4W3 hexagonal pyramids, edges with three equivalent Ca(1)Al4W4 hexagonal bipyramids, edges with six equivalent W(1)Ca4Al3 hexagonal pyramids, and edges with six equivalent Al(1)Ca4W3 hexagonal pyramids.