data_Ti5Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.6
_cell_angle_alpha   121.28
_cell_angle_beta   121.28
_cell_angle_gamma   50.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo
_chemical_formula_sum   'Ti5 Mo1'
_cell_volume   100.51
_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  Ti1  1  0.84  0.0  0.02  1.0
  Ti  Ti2  1  0.74  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ti  Ti4  1  0.73  0.0  0.88  1.0
  Ti  Ti5  1  0.64  0.0  0.57  1.0
  Mo  Mo0  1  0.4  0.0  0.29  1.0

data_Ti5Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.34
_cell_length_c   5.37
_cell_angle_alpha   63.01
_cell_angle_beta   65.1
_cell_angle_gamma   64.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mo
_chemical_formula_sum   'Ti5 Mo1'
_cell_volume   100.51
_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  0.71  1.0
  Ti  Ti2  1  0.0  0.07  0.57  1.0
  Ti  Ti3  1  0.0  0.82  0.02  1.0
  Ti  Ti4  1  0.0  0.85  0.88  1.0
  Mo  Mo5  1  0.0  0.1  0.29  1.0

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