data_Nd2GaCo
_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   Nd2GaCo
_chemical_formula_sum   'Nd2 Ga1 Co1'
_cell_volume   91.86
_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  Nd2  1  0.37  0.37  0.37  1.0
  Nd  Nd3  1  0.79  0.79  0.79  1.0
  Ga  Ga1  1  0.58  0.58  0.58  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_Nd2GaCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nd2GaCo
_chemical_formula_sum   'Nd6 Ga3 Co3'
_cell_volume   275.58
_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  0.21  1.0
  Nd  Nd1  3  0.0  0.0  0.63  1.0
  Ga  Ga2  3  0.0  0.0  0.42  1.0
  Co  Co3  3  0.0  0.0  -0.0  1.0

Nd Nd Ga Co
Nd2CoGa is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to three equivalent Co(1) and one Ga(1) atom. All Nd(1)-Co(1) bond lengths are 2.96 Å. The Nd(1)-Ga(1) bond length is 2.60 Å. In the second Nd site, Nd(2) is bonded in a distorted linear geometry to four equivalent Co(1) and one Ga(1) atom. There is one shorter (2.60 Å) and three longer (3.30 Å) Nd(2)-Co(1) bond lengths. The Nd(2)-Ga(1) bond length is 2.60 Å. Co(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), four equivalent Nd(2), and three equivalent Ga(1) atoms. All Co(1)-Ga(1) bond lengths are 3.11 Å. Ga(1) is bonded in a distorted linear geometry to one Nd(1), one Nd(2), and three equivalent Co(1) atoms.