data_Mg4PdW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4PdW
_chemical_formula_sum   'Mg4 Pd1 W1'
_cell_volume   109.01
_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  0.73  0.85  0.85  1.0
  Mg  Mg1  1  0.85  0.85  0.73  1.0
  Mg  Mg2  1  0.85  0.73  0.85  1.0
  Mg  Mg3  1  0.73  0.73  0.73  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0
  W  W5  1  0.9  0.9  0.9  1.0

data_Mg4PdW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg4PdW
_chemical_formula_sum   'Mg12 Pd3 W3'
_cell_volume   327.04
_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
  Mg  Mg0  9  0.08  0.04  0.19  1.0
  Mg  Mg1  3  0.0  0.0  0.27  1.0
  Pd  Pd2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.1  1.0

Mg Mg Mg Mg Pd W
Mg4WPd crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2), two equivalent Mg(1), and one W(1) atom. The Mg(1)-Mg(2) bond length is 1.15 Å. Both Mg(1)-Mg(1) bond lengths are 0.66 Å. The Mg(1)-W(1) bond length is 1.16 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Pd(1) atoms. All Mg(2)-Pd(1) bond lengths are 3.20 Å. W(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg(1) and one Pd(1) atom. The W(1)-Pd(1) bond length is 1.37 Å. Pd(1) is bonded in a distorted single-bond geometry to three equivalent Mg(2) and one W(1) atom.