data_TiV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV3
_chemical_formula_sum   'Ti2 V6'
_cell_volume   114.55
_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
  Ti  Ti0  1  0.08  0.99  0.07  1.0
  Ti  Ti1  1  0.08  0.01  0.21  1.0
  V  V2  1  0.4  0.92  0.21  1.0
  V  V3  1  0.08  0.78  0.21  1.0
  V  V4  1  0.4  0.08  0.07  1.0
  V  V5  1  0.77  0.92  0.21  1.0
  V  V6  1  0.08  0.22  0.07  1.0
  V  V7  1  0.77  0.08  0.07  1.0

data_TiV3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.28
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   109.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiV3
_chemical_formula_sum   'Ti2 V6'
_cell_volume   114.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ti  Ti0  2  0.07  0.0  0.01  1.0
  V  V1  2  0.07  0.0  0.78  1.0
  V  V2  2  0.07  0.31  0.92  1.0
  V  V3  2  0.07  0.69  0.92  1.0

Ti Ti V V V V V V