data_Ti3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   4.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3V
_chemical_formula_sum   'Ti6 V2'
_cell_volume   130.12
_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  0.7  0.03  0.19  1.0
  Ti  Ti1  1  0.27  0.77  0.19  1.0
  Ti  Ti2  1  0.7  0.97  0.06  1.0
  Ti  Ti3  1  0.85  0.03  0.19  1.0
  Ti  Ti4  1  0.27  0.23  0.06  1.0
  Ti  Ti5  1  0.85  0.97  0.06  1.0
  V  V6  1  0.27  0.59  0.06  1.0
  V  V7  1  0.27  0.41  0.19  1.0

data_Ti3V
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.26
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   109.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3V
_chemical_formula_sum   'Ti6 V2'
_cell_volume   130.12
_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  0.06  0.0  0.77  1.0
  Ti  Ti1  2  0.06  0.42  0.03  1.0
  Ti  Ti2  2  0.06  0.58  0.03  1.0
  V  V3  2  0.06  0.0  0.41  1.0

Ti Ti Ti Ti Ti Ti V V