data_TiFe2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   2.56
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Co
_chemical_formula_sum   'Ti1 Fe2 Co1'
_cell_volume   49.47
_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  Ti3  1  0.0  0.0  0.99  1.0
  Fe  Fe1  1  0.0  0.0  0.01  1.0
  Fe  Fe2  1  0.48  0.0  0.06  1.0
  Co  Co0  1  0.48  0.0  0.93  1.0

data_TiFe2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   2.56
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Co
_chemical_formula_sum   'Ti1 Fe2 Co1'
_cell_volume   49.47
_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  0.0  0.0  0.99  1.0
  Fe  Fe1  1  0.0  0.0  0.01  1.0
  Fe  Fe2  1  0.48  0.0  0.06  1.0
  Co  Co3  1  0.48  0.0  0.93  1.0

Ti Fe Fe Co
Ti Fe Fe Co 0 1 o o + 2 3 o o - 