data_Gd2AlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2AlMo
_chemical_formula_sum   'Gd2 Al1 Mo1'
_cell_volume   91.56
_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
  Gd  Gd1  1  0.37  0.37  0.37  1.0
  Gd  Gd2  1  0.79  0.79  0.79  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.58  0.58  0.58  1.0

data_Gd2AlMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Gd2AlMo
_chemical_formula_sum   'Gd6 Al3 Mo3'
_cell_volume   274.69
_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
  Gd  Gd0  3  0.0  0.0  0.21  1.0
  Gd  Gd1  3  0.0  0.0  0.63  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.42  1.0

Gd Gd Al Mo
Gd2MoAl is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 1-coordinate geometry to one Mo(1) and three equivalent Al(1) atoms. The Gd(1)-Mo(1) bond length is 2.62 Å. All Gd(1)-Al(1) bond lengths are 2.95 Å. In the second Gd site, Gd(2) is bonded in a 2-coordinate geometry to one Mo(1) and four equivalent Al(1) atoms. The Gd(2)-Mo(1) bond length is 2.62 Å. There is one shorter (2.62 Å) and three longer (3.29 Å) Gd(2)-Al(1) bond lengths. Mo(1) is bonded in a distorted linear geometry to one Gd(1), one Gd(2), and three equivalent Al(1) atoms. All Mo(1)-Al(1) bond lengths are 3.12 Å. Al(1) is bonded in a 10-coordinate geometry to three equivalent Gd(1), four equivalent Gd(2), and three equivalent Mo(1) atoms.