data_Mg3AlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3AlW
_chemical_formula_sum   'Mg3 Al1 W1'
_cell_volume   125.7
_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
  Mg  Mg0  1  0.0  0.5  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.5  1.0
  Mg  Mg2  1  0.5  0.0  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  W  W4  1  0.5  0.5  0.5  1.0

data_Mg3AlW
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Mg3AlW
_chemical_formula_sum   'Mg3 Al1 W1'
_cell_volume   125.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Mg  Mg0  3  0.0  0.0  0.5  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  W  W2  1  0.5  0.5  0.5  1.0

Mg Mg Mg Al W
Mg3WAl is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to four equivalent W(1) and two equivalent Al(1) atoms to form a mixture of distorted face, corner, and edge-sharing MgAl2W4 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There are a spread of Mg(1)-W(1) bond distances ranging from 3.51-3.58 Å. There is one shorter (2.48 Å) and one longer (2.53 Å) Mg(1)-Al(1) bond length. W(1) is bonded to twelve equivalent Mg(1) atoms to form WMg12 cuboctahedra that share corners with twelve equivalent W(1)Mg12 cuboctahedra, faces with six equivalent W(1)Mg12 cuboctahedra, and faces with eight equivalent Al(1)Mg6 octahedra. Al(1) is bonded to six equivalent Mg(1) atoms to form AlMg6 octahedra that share corners with six equivalent Al(1)Mg6 octahedra and faces with eight equivalent W(1)Mg12 cuboctahedra. The corner-sharing octahedra are not tilted.