data_TiV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   154.52
_cell_angle_beta   63.78
_cell_angle_gamma   122.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV3
_chemical_formula_sum   'Ti1 V3'
_cell_volume   57.87
_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
  Ti  Ti0  1  0.0  0.0  0.05  1.0
  V  V1  1  0.0  0.29  0.66  1.0
  V  V2  1  0.2  0.0  0.43  1.0
  V  V3  1  0.2  0.33  0.05  1.0

data_TiV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.4
_cell_length_b   5.22
_cell_length_c   5.44
_cell_angle_alpha   118.69
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV3
_chemical_formula_sum   'Ti1 V3'
_cell_volume   57.87
_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
  Ti  Ti0  1  0.0  0.95  0.95  1.0
  V  V1  1  0.13  0.29  0.09  1.0
  V  V2  1  0.29  0.63  0.63  1.0
  V  V3  1  0.8  0.57  0.37  1.0

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