data_KLiZrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiZrNb
_chemical_formula_sum   'K1 Li1 Zr1 Nb1'
_cell_volume   99.01
_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  0.84  0.84  0.84  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.51  0.51  0.51  1.0
  Nb  Nb2  1  0.67  0.67  0.67  1.0

data_KLiZrNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KLiZrNb
_chemical_formula_sum   'K3 Li3 Zr3 Nb3'
_cell_volume   297.02
_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  0.16  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.49  1.0
  Nb  Nb3  3  0.0  0.0  0.33  1.0

K Li Zr Nb
KLiZrNb crystallizes in the trigonal R3m space group. K(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Zr(1), and one Nb(1) atom. The K(1)-Li(1) bond length is 2.09 Å. All K(1)-Zr(1) bond lengths are 3.00 Å. The K(1)-Nb(1) bond length is 2.09 Å. Li(1) is bonded to one K(1) and three equivalent Nb(1) atoms to form distorted LiKNb3 trigonal pyramids that share corners with six equivalent Li(1)KNb3 trigonal pyramids and edges with three equivalent Zr(1)K3Nb trigonal pyramids. All Li(1)-Nb(1) bond lengths are 3.00 Å. Zr(1) is bonded to three equivalent K(1) and one Nb(1) atom to form distorted ZrK3Nb trigonal pyramids that share corners with six equivalent Zr(1)K3Nb trigonal pyramids and edges with three equivalent Li(1)KNb3 trigonal pyramids. The Zr(1)-Nb(1) bond length is 2.09 Å. Nb(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent Li(1), and one Zr(1) atom.