data_Li3NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.13
_cell_angle_alpha   119.92
_cell_angle_beta   119.92
_cell_angle_gamma   60.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3NbV3O8
_chemical_formula_sum   'Li3 Nb1 V3 O8'
_cell_volume   161.09
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.63  0.53  0.0  1.0
  Li  Li2  1  0.63  0.47  0.0  1.0
  Nb  Nb3  1  0.23  0.0  0.51  1.0
  V  V4  1  0.5  0.0  0.51  1.0
  V  V5  1  0.87  0.47  0.51  1.0
  V  V6  1  0.87  0.53  0.51  1.0
  O  O7  1  0.67  0.0  0.4  1.0
  O  O8  1  0.1  0.0  0.37  1.0
  O  O9  1  0.38  0.39  0.38  1.0
  O  O10  1  0.33  0.0  0.62  1.0
  O  O11  1  0.38  0.61  0.38  1.0
  O  O12  1  0.9  0.0  0.64  1.0
  O  O13  1  0.61  0.61  0.63  1.0
  O  O14  1  0.61  0.39  0.63  1.0

data_Li3NbV3O8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.12
_cell_angle_alpha   90.32
_cell_angle_beta   119.68
_cell_angle_gamma   119.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3NbV3O8
_chemical_formula_sum   'Li3 Nb1 V3 O8'
_cell_volume   161.09
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.63  0.47  0.0  1.0
  Li  Li2  1  0.63  0.53  0.0  1.0
  Nb  Nb3  1  0.73  0.0  0.49  1.0
  V  V4  1  0.36  0.53  0.49  1.0
  V  V5  1  0.36  0.47  0.49  1.0
  V  V6  1  0.99  0.0  0.49  1.0
  O  O7  1  0.0  0.61  0.62  1.0
  O  O8  1  0.0  0.39  0.62  1.0
  O  O9  1  0.26  0.0  0.36  1.0
  O  O10  1  0.27  0.0  0.6  1.0
  O  O11  1  0.71  0.0  0.38  1.0
  O  O12  1  0.73  0.0  0.63  1.0
  O  O13  1  0.99  0.39  0.37  1.0
  O  O14  1  0.99  0.61  0.37  1.0

Li Li Li Nb V V V O O O O O O O O
Li Li Li Nb V V V O O O O O O O O 0 12 - o - 0 8 o o o 1 2 o o o 3 10 o o o 3 4 o o o 3 8 o o o 4 10 o o o 4 7 o o o 5 6 o o o 5 13 o o o 7 12 o o o 9 11 o o o 9 14 o o o 11 13 o o o 13 14 o o o 