data_TiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.41
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti2 Mo4'
_cell_volume   95.26
_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  0.9  0.0  0.54  1.0
  Ti  Ti5  1  0.9  0.0  0.15  1.0
  Mo  Mo0  1  0.89  0.21  0.4  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.91  0.21  0.28  1.0
  Mo  Mo3  1  1.0  0.21  0.84  1.0

data_TiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.41
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2
_chemical_formula_sum   'Ti2 Mo4'
_cell_volume   95.26
_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  0.9  0.0  0.54  1.0
  Ti  Ti1  1  0.9  0.0  0.15  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.89  0.21  0.4  1.0
  Mo  Mo4  1  0.91  0.21  0.28  1.0
  Mo  Mo5  1  1.0  0.21  0.84  1.0

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