data_Ti2FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.1
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeMo
_chemical_formula_sum   'Ti2 Fe1 Mo1'
_cell_volume   58.16
_cell_formula_units_Z   1
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  0.11  0.05  0.87  1.0
  Ti  Ti3  1  0.92  0.05  0.22  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.01  0.0  0.54  1.0

data_Ti2FeMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.1
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   98.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeMo
_chemical_formula_sum   'Ti2 Fe1 Mo1'
_cell_volume   58.16
_cell_formula_units_Z   1
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  0.11  0.05  0.87  1.0
  Ti  Ti1  1  0.92  0.05  0.22  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.01  0.0  0.54  1.0

Ti Ti Fe Mo
Ti Ti Fe Mo 0 2 o o + 0 3 o o o 1 2 + o o 1 3 + o o 