data_Ti3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   4.52
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   99.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mo
_chemical_formula_sum   'Ti6 Mo2'
_cell_volume   131.42
_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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.48  0.0  0.37  1.0
  Ti  Ti4  1  0.91  0.26  0.05  1.0
  Ti  Ti5  1  0.55  0.0  0.74  1.0
  Ti  Ti6  1  0.49  0.26  0.44  1.0
  Ti  Ti7  1  0.92  0.0  0.12  1.0
  Mo  Mo0  1  0.61  0.26  0.8  1.0
  Mo  Mo1  1  0.79  0.26  0.69  1.0

data_Ti3Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.29
_cell_length_c   5.56
_cell_angle_alpha   99.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mo
_chemical_formula_sum   'Ti6 Mo2'
_cell_volume   131.42
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.08  0.88  1.0
  Ti  Ti2  1  0.0  0.45  0.26  1.0
  Ti  Ti3  1  0.0  0.52  0.63  1.0
  Ti  Ti4  1  0.74  0.09  0.95  1.0
  Ti  Ti5  1  0.74  0.51  0.56  1.0
  Mo  Mo6  1  0.74  0.21  0.31  1.0
  Mo  Mo7  1  0.74  0.39  0.2  1.0

Ti Ti Ti Ti Ti Ti Mo Mo