data_Ti2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   13.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Mo
_chemical_formula_sum   'Ti4 Mo2'
_cell_volume   100.05
_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  0.57  0.16  0.47  1.0
  Ti  Ti3  1  0.57  0.84  0.03  1.0
  Ti  Ti4  1  0.57  0.16  0.72  1.0
  Ti  Ti5  1  0.57  0.84  0.27  1.0
  Mo  Mo0  1  0.57  0.16  0.09  1.0
  Mo  Mo1  1  0.57  0.84  0.66  1.0

data_Ti2Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   13.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.87
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Mo
_chemical_formula_sum   'Ti4 Mo2'
_cell_volume   100.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.16  0.1  1.0
  Ti  Ti1  2  0.5  0.16  0.35  1.0
  Mo  Mo2  2  0.5  0.16  0.71  1.0

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