data_Ti2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   13.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Mo
_chemical_formula_sum   'Ti4 Mo2'
_cell_volume   98.64
_cell_formula_units_Z   2
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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.99  1.0
  Ti  Ti4  1  0.58  0.0  0.62  1.0
  Ti  Ti5  1  0.0  0.0  0.25  1.0
  Mo  Mo0  1  0.58  0.0  0.15  1.0
  Mo  Mo1  1  0.58  0.0  0.08  1.0

data_Ti2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   13.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Mo
_chemical_formula_sum   'Ti4 Mo2'
_cell_volume   98.64
_cell_formula_units_Z   2
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  0.0  0.25  1.0
  Ti  Ti2  1  0.0  0.0  0.99  1.0
  Ti  Ti3  1  0.58  0.0  0.62  1.0
  Mo  Mo4  1  0.58  0.0  0.08  1.0
  Mo  Mo5  1  0.58  0.0  0.15  1.0

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