data_TiV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.49
_cell_angle_alpha   114.63
_cell_angle_beta   114.63
_cell_angle_gamma   35.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV
_chemical_formula_sum   'Ti2 V2'
_cell_volume   61.14
_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  0.43  0.0  0.45  1.0
  Ti  Ti1  1  0.32  0.0  0.59  1.0
  V  V2  1  0.18  0.0  0.5  1.0
  V  V3  1  0.57  0.0  0.54  1.0

data_TiV
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.12
_cell_length_b   4.49
_cell_length_c   5.1
_cell_angle_alpha   114.63
_cell_angle_beta   107.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiV
_chemical_formula_sum   'Ti2 V2'
_cell_volume   61.14
_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  0.0  0.43  0.05  1.0
  V  V1  2  0.0  0.48  0.81  1.0

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