data_Li4NbMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4NbMo
_chemical_formula_sum   'Li4 Nb1 Mo1'
_cell_volume   84.56
_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  0.35  0.35  0.62  1.0
  Li  Li1  1  0.35  0.62  0.35  1.0
  Li  Li2  1  0.62  0.35  0.35  1.0
  Li  Li3  1  0.62  0.62  0.62  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Mo  Mo4  1  0.23  0.23  0.23  1.0

data_Li4NbMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li4NbMo
_chemical_formula_sum   'Li12 Nb3 Mo3'
_cell_volume   253.68
_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  0.09  0.18  0.56  1.0
  Li  Li1  3  0.0  0.0  0.38  1.0
  Nb  Nb2  3  0.0  0.0  0.0  1.0
  Mo  Mo3  3  0.0  0.0  0.77  1.0

Li Li Li Li Nb Mo
Li Li Li Li Nb Mo 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 + o o 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o o o 4 5 o o - 4 5 - o o 4 5 o - o 
Li4NbMo crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), one Nb(1), and two equivalent Mo(1) atoms. The Li(1)-Li(2) bond length is 2.30 Å. Both Li(1)-Li(1) bond lengths are 1.33 Å. The Li(1)-Nb(1) bond length is 2.44 Å. There is one shorter (2.53 Å) and one longer (2.68 Å) Li(1)-Mo(1) bond length. In the second Li site, Li(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Nb(1), and three equivalent Mo(1) atoms. All Li(2)-Nb(1) bond lengths are 2.90 Å. All Li(2)-Mo(1) bond lengths are 2.93 Å. Nb(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and four equivalent Mo(1) atoms. There is one shorter (2.72 Å) and three longer (3.13 Å) Nb(1)-Mo(1) bond lengths. Mo(1) is bonded in a 13-coordinate geometry to three equivalent Li(2), six equivalent Li(1), and four equivalent Nb(1) atoms.