data_TiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   5.16
_cell_length_c   7.01
_cell_angle_alpha   77.06
_cell_angle_beta   81.12
_cell_angle_gamma   77.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo
_chemical_formula_sum   'Ti3 Mo3'
_cell_volume   96.22
_cell_formula_units_Z   3
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  Ti3  1  0.08  0.32  0.25  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.91  0.09  0.54  1.0
  Mo  Mo0  1  0.9  0.8  0.28  1.0
  Mo  Mo1  1  0.95  0.52  0.0  1.0
  Mo  Mo2  1  0.09  0.61  0.51  1.0

data_TiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.16
_cell_length_c   7.01
_cell_angle_alpha   77.06
_cell_angle_beta   81.12
_cell_angle_gamma   77.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo
_chemical_formula_sum   'Ti3 Mo3'
_cell_volume   96.22
_cell_formula_units_Z   3
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  0.08  0.32  0.25  1.0
  Ti  Ti2  1  0.91  0.09  0.54  1.0
  Mo  Mo3  1  0.09  0.61  0.51  1.0
  Mo  Mo4  1  0.9  0.8  0.28  1.0
  Mo  Mo5  1  0.95  0.52  0.0  1.0

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