data_TiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.48
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti2 Mo4'
_cell_volume   96.2
_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  Ti4  1  0.89  0.36  0.22  1.0
  Ti  Ti5  1  0.82  0.12  0.51  1.0
  Mo  Mo0  1  0.71  0.36  0.84  1.0
  Mo  Mo1  1  0.82  0.12  0.09  1.0
  Mo  Mo2  1  0.89  0.36  0.64  1.0
  Mo  Mo3  1  0.0  0.12  0.9  1.0

data_TiMo2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.78
_cell_length_b   4.48
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti2 Mo4'
_cell_volume   96.2
_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  0.47  0.88  0.14  1.0
  Mo  Mo1  2  0.35  0.12  0.47  1.0
  Mo  Mo2  2  0.46  0.88  0.72  1.0

Ti Ti Mo Mo Mo Mo