data_Ti5Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   9.3
_cell_angle_alpha   116.15
_cell_angle_beta   116.15
_cell_angle_gamma   35.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.63
_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  0.83  0.0  0.19  1.0
  Ti  Ti4  1  0.86  0.0  0.06  1.0
  Ti  Ti5  1  0.13  0.0  0.09  1.0
  Ti  Ti6  1  0.0  0.0  0.0  1.0
  Ti  Ti7  1  0.56  0.0  0.15  1.0
  Mo  Mo0  1  0.76  0.0  0.12  1.0
  Mo  Mo1  1  0.85  0.0  0.12  1.0
  Mo  Mo2  1  0.93  0.0  0.12  1.0

data_Ti5Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.24
_cell_length_c   8.42
_cell_angle_alpha   82.2
_cell_angle_beta   79.14
_cell_angle_gamma   72.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo3
_chemical_formula_sum   'Ti5 Mo3'
_cell_volume   130.63
_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  0.0  0.04  0.09  1.0
  Ti  Ti2  1  0.0  0.41  0.15  1.0
  Ti  Ti3  1  0.0  0.64  0.19  1.0
  Ti  Ti4  1  0.0  0.81  0.06  1.0
  Mo  Mo5  1  0.0  0.63  0.12  1.0
  Mo  Mo6  1  0.0  0.73  0.12  1.0
  Mo  Mo7  1  0.0  0.81  0.12  1.0

Ti Ti Ti Ti Ti Mo Mo Mo
Ti Ti Ti Ti Ti Mo Mo Mo 0 5 o o o 0 4 o o o 1 6 o o o 1 7 o o o 2 3 o o o 4 5 o o o 5 6 o o o 6 7 o o o 