data_LiV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   120.64
_cell_angle_beta   118.69
_cell_angle_gamma   90.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2O4
_chemical_formula_sum   'Li2 V4 O8'
_cell_volume   148.7
_cell_formula_units_Z   2
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  0.47  0.51  0.09  1.0
  Li  Li1  1  0.53  0.51  0.09  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.03  0.0  1.0
  V  V4  1  0.0  0.51  0.26  1.0
  V  V5  1  0.94  0.51  0.92  1.0
  O  O6  1  0.52  0.51  0.17  1.0
  O  O7  1  0.94  0.93  0.18  1.0
  O  O8  1  0.0  0.07  0.36  1.0
  O  O9  1  0.52  0.49  0.19  1.0
  O  O10  1  0.42  0.54  0.99  1.0
  O  O11  1  0.94  0.96  0.82  1.0
  O  O12  1  0.0  0.1  0.99  1.0
  O  O13  1  0.42  0.51  0.01  1.0

data_LiV2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   61.31
_cell_angle_beta   60.32
_cell_angle_gamma   60.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2O4
_chemical_formula_sum   'Li2 V4 O8'
_cell_volume   148.7
_cell_formula_units_Z   2
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  0.51  0.47  0.57  1.0
  Li  Li1  1  0.51  0.53  0.57  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.03  -0.0  0.97  1.0
  V  V4  1  0.51  -0.0  0.75  1.0
  V  V5  1  0.51  0.06  0.4  1.0
  O  O6  1  0.07  -0.0  0.29  1.0
  O  O7  1  0.1  -0.0  0.9  1.0
  O  O8  1  0.49  0.48  0.7  1.0
  O  O9  1  0.51  0.58  0.49  1.0
  O  O10  1  0.51  0.48  0.65  1.0
  O  O11  1  0.54  0.58  0.45  1.0
  O  O12  1  0.93  0.06  0.25  1.0
  O  O13  1  0.96  0.06  0.86  1.0

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