data_KNaTiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaTiNb
_chemical_formula_sum   'K1 Na1 Ti1 Nb1'
_cell_volume   100.9
_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  K0  1  0.85  0.85  0.85  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.7  0.7  0.7  1.0
  Nb  Nb2  1  0.54  0.54  0.54  1.0

data_KNaTiNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KNaTiNb
_chemical_formula_sum   'K3 Na3 Ti3 Nb3'
_cell_volume   302.7
_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  0.15  1.0
  Na  Na1  3  0.0  0.0  0.0  1.0
  Ti  Ti2  3  0.0  0.0  0.3  1.0
  Nb  Nb3  3  0.0  0.0  0.46  1.0

K Na Ti Nb
K Na Ti Nb 0 2 o o o 0 1 + + + 2 3 o o o 
KNaTiNb crystallizes in the trigonal R3m space group. K(1) is bonded in a 5-coordinate geometry to one Na(1), one Ti(1), and three equivalent Nb(1) atoms. The K(1)-Na(1) bond length is 1.95 Å. The K(1)-Ti(1) bond length is 1.95 Å. All K(1)-Nb(1) bond lengths are 3.04 Å. Na(1) is bonded to one K(1) and three equivalent Ti(1) atoms to form distorted NaKTi3 trigonal pyramids that share corners with six equivalent Na(1)KTi3 trigonal pyramids and edges with three equivalent Nb(1)K3Ti trigonal pyramids. All Na(1)-Ti(1) bond lengths are 3.04 Å. Ti(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Na(1), and one Nb(1) atom. The Ti(1)-Nb(1) bond length is 1.95 Å. Nb(1) is bonded to three equivalent K(1) and one Ti(1) atom to form distorted NbK3Ti trigonal pyramids that share corners with six equivalent Nb(1)K3Ti trigonal pyramids and edges with three equivalent Na(1)KTi3 trigonal pyramids.