data_Ti3Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.26
_cell_angle_alpha   95.11
_cell_angle_beta   95.11
_cell_angle_gamma   115.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mo5
_chemical_formula_sum   'Ti3 Mo5'
_cell_volume   127.34
_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  Ti5  1  0.73  0.0  0.53  1.0
  Ti  Ti6  1  0.0  0.0  0.0  1.0
  Ti  Ti7  1  0.95  0.0  0.65  1.0
  Mo  Mo0  1  0.79  0.18  0.88  1.0
  Mo  Mo1  1  0.78  0.0  0.0  1.0
  Mo  Mo2  1  0.88  0.82  0.3  1.0
  Mo  Mo3  1  0.79  0.82  0.88  1.0
  Mo  Mo4  1  0.88  0.18  0.3  1.0

data_Ti3Mo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.26
_cell_angle_alpha   95.11
_cell_angle_beta   95.11
_cell_angle_gamma   115.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mo5
_chemical_formula_sum   'Ti3 Mo5'
_cell_volume   127.34
_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  0.73  0.0  0.53  1.0
  Ti  Ti2  1  0.95  0.0  0.65  1.0
  Mo  Mo3  1  0.78  0.0  0.0  1.0
  Mo  Mo4  1  0.79  0.18  0.88  1.0
  Mo  Mo5  1  0.79  0.82  0.88  1.0
  Mo  Mo6  1  0.88  0.18  0.3  1.0
  Mo  Mo7  1  0.88  0.82  0.3  1.0

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