data_Nd3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3GaC
_chemical_formula_sum   'Nd3 Ga1 C1'
_cell_volume   166.64
_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  Nd0  1  0.75  0.75  0.0  1.0
  Nd  Nd1  1  0.75  0.0  0.75  1.0
  Nd  Nd2  1  0.0  0.75  0.75  1.0
  Ga  Ga3  1  0.75  0.75  0.75  1.0
  C  C4  1  0.0  0.0  0.0  1.0

data_Nd3GaC
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nd3GaC
_chemical_formula_sum   'Nd9 Ga3 C3'
_cell_volume   499.92
_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  9  0.17  0.08  0.83  1.0
  Ga  Ga1  3  0.0  0.0  0.75  1.0
  C  C2  3  0.0  0.0  0.0  1.0

Nd Nd Nd Ga C
Nd Nd Nd Ga C 0 3 o o - 0 4 + + o 1 3 o - o 1 4 + o + 2 3 - o o 2 4 o + + 
Nd3GaC is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Nd3GaC clusters. Nd(1) is bonded in an L-shaped geometry to one Ga(1) and one C(1) atom. The Nd(1)-Ga(1) bond length is 1.37 Å. The Nd(1)-C(1) bond length is 1.93 Å. Ga(1) is bonded in a distorted T-shaped geometry to three equivalent Nd(1) atoms. C(1) is bonded in a 3-coordinate geometry to three equivalent Nd(1) atoms.