data_TiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV
_chemical_formula_sum   'Ti2 V2'
_cell_volume   61.54
_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  0.84  0.0  0.07  1.0
  Ti  Ti1  1  0.0  0.84  0.48  1.0
  V  V2  1  0.84  0.84  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_TiV
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiV
_chemical_formula_sum   'Ti4 V4'
_cell_volume   123.08
_cell_formula_units_Z   4
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  0.48  1.0
  Ti  Ti1  2  0.34  0.5  0.07  1.0
  V  V2  4  0.42  0.42  -0.0  1.0

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