data_TaTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   141.13
_cell_angle_beta   125.01
_cell_angle_gamma   69.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiFe2
_chemical_formula_sum   'Ta1 Ti1 Fe2'
_cell_volume   55.96
_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
  Ta  Ta2  1  0.0  0.0  0.95  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.22  0.98  1.0
  Fe  Fe1  1  0.6  0.0  0.97  1.0

data_TaTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.43
_cell_length_c   4.8
_cell_angle_alpha   117.5
_cell_angle_beta   109.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiFe2
_chemical_formula_sum   'Ta1 Ti1 Fe2'
_cell_volume   55.96
_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
  Ta  Ta0  1  0.0  0.95  0.95  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.97  0.37  1.0
  Fe  Fe3  1  0.78  0.76  0.76  1.0

Ta Ti Fe Fe