data_NaLa4Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLa4Nb
_chemical_formula_sum   'Na1 La4 Nb1'
_cell_volume   201.04
_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
  Na  Na4  1  0.0  0.0  0.0  1.0
  La  La0  1  0.52  0.52  0.78  1.0
  La  La1  1  0.52  0.78  0.52  1.0
  La  La2  1  0.78  0.52  0.52  1.0
  La  La3  1  0.78  0.78  0.78  1.0
  Nb  Nb5  1  0.32  0.32  0.32  1.0

data_NaLa4Nb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   16.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLa4Nb
_chemical_formula_sum   'Na3 La12 Nb3'
_cell_volume   603.13
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  La  La1  9  0.09  0.18  0.39  1.0
  La  La2  3  0.0  0.0  0.22  1.0
  Nb  Nb3  3  0.0  0.0  0.68  1.0

Na La La La La Nb
NaLa4Nb crystallizes in the trigonal R3m space group. Na(1) is bonded in a 13-coordinate geometry to four equivalent La(2), six equivalent La(1), and three equivalent Nb(1) atoms. There is one shorter (3.50 Å) and three longer (4.23 Å) Na(1)-La(2) bond lengths. All Na(1)-La(1) bond lengths are 3.55 Å. All Na(1)-Nb(1) bond lengths are 3.80 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to two equivalent Na(1), two equivalent La(1), and one Nb(1) atom. Both La(1)-La(1) bond lengths are 1.75 Å. The La(1)-Nb(1) bond length is 2.91 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to four equivalent Na(1) atoms. Nb(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Na(1) and three equivalent La(1) atoms.