data_NdCd2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCd2Ga
_chemical_formula_sum   'Nd1 Cd2 Ga1'
_cell_volume   90.3
_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
  Nd  Nd3  1  0.56  0.56  0.56  1.0
  Cd  Cd0  1  0.78  0.78  0.78  1.0
  Cd  Cd1  1  0.34  0.34  0.34  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_NdCd2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdCd2Ga
_chemical_formula_sum   'Nd3 Cd6 Ga3'
_cell_volume   270.9
_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
  Nd  Nd0  3  0.0  0.0  0.44  1.0
  Cd  Cd1  3  0.0  0.0  0.22  1.0
  Cd  Cd2  3  0.0  0.0  0.66  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Nd Cd Cd Ga
NdCd2Ga is Heusler structured and crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 11-coordinate geometry to four equivalent Cd(1), four equivalent Cd(2), and three equivalent Ga(1) atoms. There is one shorter (2.71 Å) and three longer (3.23 Å) Nd(1)-Cd(1) bond lengths. There is one shorter (2.71 Å) and three longer (3.23 Å) Nd(1)-Cd(2) bond lengths. All Nd(1)-Ga(1) bond lengths are 3.19 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 11-coordinate geometry to four equivalent Nd(1), three equivalent Cd(2), and four equivalent Ga(1) atoms. All Cd(1)-Cd(2) bond lengths are 3.19 Å. There is one shorter (2.71 Å) and three longer (3.23 Å) Cd(1)-Ga(1) bond lengths. In the second Cd site, Cd(2) is bonded in a 1-coordinate geometry to four equivalent Nd(1), three equivalent Cd(1), and three equivalent Ga(1) atoms. All Cd(2)-Ga(1) bond lengths are 2.91 Å. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Cd(2), and four equivalent Cd(1) atoms.