data_Ti3V2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17
_cell_length_b   10.17
_cell_length_c   10.17
_cell_angle_alpha   16.89
_cell_angle_beta   16.89
_cell_angle_gamma   16.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3V2
_chemical_formula_sum   'Ti3 V2'
_cell_volume   77.48
_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  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.13  1.0
  Ti  Ti2  1  0.0  0.0  0.95  1.0
  V  V3  1  0.0  0.0  0.96  1.0
  V  V4  1  0.0  0.0  0.11  1.0

data_Ti3V2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.99
_cell_length_c   10.17
_cell_angle_alpha   90.0
_cell_angle_beta   99.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3V2
_chemical_formula_sum   'Ti6 V4'
_cell_volume   154.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.05  1.0
  Ti  Ti2  2  0.0  0.0  0.87  1.0
  V  V3  2  0.0  0.0  0.04  1.0
  V  V4  2  0.0  0.0  0.89  1.0

Ti Ti Ti V V
Ti Ti Ti V V 0 3 o o - 1 4 o o o 2 3 o o o 