data_LiTiV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   130.89
_cell_angle_beta   130.89
_cell_angle_gamma   71.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiV2
_chemical_formula_sum   'Li1 Ti1 V2'
_cell_volume   56.38
_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
  Ti  Ti1  1  0.93  0.0  0.88  1.0
  V  V2  1  0.0  0.0  0.77  1.0
  V  V3  1  0.0  0.93  0.88  1.0

data_LiTiV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.66
_cell_angle_alpha   114.56
_cell_angle_beta   114.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiV2
_chemical_formula_sum   'Li1 Ti1 V2'
_cell_volume   56.38
_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
  Ti  Ti1  1  0.88  0.95  0.95  1.0
  V  V2  1  0.77  0.77  0.77  1.0
  V  V3  1  0.95  0.88  0.95  1.0

Li Ti V V
Li Ti V V 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 