data_Ti5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.26
_cell_angle_alpha   95.23
_cell_angle_beta   95.23
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.68
_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  0.92  0.02  0.47  1.0
  Ti  Ti4  1  0.77  0.13  0.0  1.0
  Ti  Ti5  1  0.9  0.65  0.21  1.0
  Ti  Ti6  1  0.7  0.02  0.7  1.0
  Ti  Ti7  1  0.72  0.65  0.96  1.0
  Mo  Mo0  1  0.77  0.45  0.0  1.0
  Mo  Mo1  1  0.88  0.31  0.36  1.0
  Mo  Mo2  1  0.74  0.31  0.81  1.0

data_Ti5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   117.35
_cell_angle_beta   95.23
_cell_angle_gamma   95.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.68
_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  0.77  0.13  1.0
  Ti  Ti1  1  0.21  0.9  0.65  1.0
  Ti  Ti2  1  0.47  0.92  0.02  1.0
  Ti  Ti3  1  0.7  0.7  0.02  1.0
  Ti  Ti4  1  0.96  0.72  0.65  1.0
  Mo  Mo5  1  0.0  0.77  0.45  1.0
  Mo  Mo6  1  0.36  0.88  0.31  1.0
  Mo  Mo7  1  0.81  0.74  0.31  1.0

Ti Ti Ti Ti Ti Mo Mo Mo