data_Li4ZrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4ZrNb
_chemical_formula_sum   'Li4 Zr1 Nb1'
_cell_volume   103.52
_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
  Li  Li0  1  0.66  0.66  0.8  1.0
  Li  Li1  1  0.66  0.8  0.66  1.0
  Li  Li2  1  0.8  0.66  0.66  1.0
  Li  Li3  1  0.8  0.8  0.8  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Nb  Nb4  1  0.59  0.59  0.59  1.0

data_Li4ZrNb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4ZrNb
_chemical_formula_sum   'Li12 Zr3 Nb3'
_cell_volume   310.57
_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
  Li  Li0  9  0.05  0.95  0.3  1.0
  Li  Li1  3  0.0  0.0  0.2  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Nb  Nb3  3  0.0  0.0  0.41  1.0

Li Li Li Li Zr Nb
Li Li Li Li Zr Nb 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 5 o o o 3 4 + + + 4 5 - - o 4 5 - o - 4 5 o - - 
Li4ZrNb crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(2), two equivalent Li(1), and one Nb(1) atom. The Li(1)-Li(2) bond length is 1.30 Å. Both Li(1)-Li(1) bond lengths are 0.75 Å. The Li(1)-Nb(1) bond length is 1.52 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), one Zr(1), and three equivalent Nb(1) atoms. The Li(2)-Zr(1) bond length is 2.61 Å. All Li(2)-Nb(1) bond lengths are 3.45 Å. Zr(1) is bonded in a distorted single-bond geometry to one Li(2) atom. Nb(1) is bonded in a 3-coordinate geometry to three equivalent Li(1) and three equivalent Li(2) atoms.