data_Ti2VSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VSb
_chemical_formula_sum   'Ti2 V1 Sb1'
_cell_volume   66.53
_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  Ti1  1  0.44  0.43  0.85  1.0
  Ti  Ti2  1  0.44  0.57  0.85  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Sb  Sb0  1  0.87  0.0  0.0  1.0

data_Ti2VSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.25
_cell_length_c   4.25
_cell_angle_alpha   95.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VSb
_chemical_formula_sum   'Ti2 V1 Sb1'
_cell_volume   66.53
_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  0.85  0.44  0.43  1.0
  Ti  Ti1  1  0.85  0.44  0.57  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.87  0.0  1.0

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