data_Ti5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.3
_cell_length_c   5.59
_cell_angle_alpha   98.65
_cell_angle_beta   102.0
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   129.76
_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  Ti3  1  0.43  0.38  0.0  1.0
  Ti  Ti4  1  0.02  0.24  0.91  1.0
  Ti  Ti5  1  0.42  0.25  0.63  1.0
  Ti  Ti6  1  0.68  0.02  0.34  1.0
  Ti  Ti7  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.39  0.58  0.95  1.0
  Mo  Mo1  1  0.85  0.63  0.63  1.0
  Mo  Mo2  1  0.31  0.68  0.3  1.0

data_Ti5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.3
_cell_length_c   5.59
_cell_angle_alpha   98.65
_cell_angle_beta   102.0
_cell_angle_gamma   116.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   129.76
_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  0.02  0.24  0.91  1.0
  Ti  Ti2  1  0.42  0.25  0.63  1.0
  Ti  Ti3  1  0.43  0.38  -0.0  1.0
  Ti  Ti4  1  0.68  0.02  0.34  1.0
  Mo  Mo5  1  0.31  0.68  0.3  1.0
  Mo  Mo6  1  0.39  0.58  0.95  1.0
  Mo  Mo7  1  0.85  0.63  0.63  1.0

Ti Ti Ti Ti Ti Mo Mo Mo