data_KNaNbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaNbFe
_chemical_formula_sum   'K1 Na1 Nb1 Fe1'
_cell_volume   78.34
_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
  K  K1  1  0.7  0.7  0.7  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.4  0.4  0.4  1.0
  Fe  Fe0  1  0.09  0.09  0.09  1.0

data_KNaNbFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaNbFe
_chemical_formula_sum   'K3 Na3 Nb3 Fe3'
_cell_volume   235.03
_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
  K  K0  3  0.0  0.0  0.3  1.0
  Na  Na1  3  0.0  0.0  -0.0  1.0
  Nb  Nb2  3  0.0  0.0  0.6  1.0
  Fe  Fe3  3  0.0  0.0  0.91  1.0

K Na Nb Fe
K Na Nb Fe 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
KNaNbFe crystallizes in the trigonal R3m space group. K(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), four equivalent Nb(1), and three equivalent Fe(1) atoms. There are three shorter (2.80 Å) and one longer (3.55 Å) K(1)-Na(1) bond length. There are three shorter (2.80 Å) and one longer (3.55 Å) K(1)-Nb(1) bond length. All K(1)-Fe(1) bond lengths are 2.87 Å. Na(1) is bonded in a single-bond geometry to four equivalent K(1), three equivalent Nb(1), and one Fe(1) atom. All Na(1)-Nb(1) bond lengths are 2.87 Å. The Na(1)-Fe(1) bond length is 1.11 Å. Nb(1) is bonded in a 11-coordinate geometry to four equivalent K(1), three equivalent Na(1), and four equivalent Fe(1) atoms. There are three shorter (2.80 Å) and one longer (3.55 Å) Nb(1)-Fe(1) bond length. Fe(1) is bonded in a single-bond geometry to three equivalent K(1), one Na(1), and four equivalent Nb(1) atoms.