data_TiFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.6
_cell_length_b   3.93
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Cu
_chemical_formula_sum   'Ti1 Fe2 Cu1'
_cell_volume   51.77
_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  0.05  0.0  0.48  1.0
  Fe  Fe1  1  0.1  0.0  0.05  1.0
  Fe  Fe2  1  0.94  0.97  0.2  1.0
  Cu  Cu0  1  0.68  0.97  0.88  1.0

data_TiFe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   3.93
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe2Cu
_chemical_formula_sum   'Ti1 Fe2 Cu1'
_cell_volume   51.77
_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  0.05  0.0  0.48  1.0
  Fe  Fe1  1  0.1  0.0  0.05  1.0
  Fe  Fe2  1  0.94  0.97  0.2  1.0
  Cu  Cu3  1  0.68  0.97  0.88  1.0

Ti Fe Fe Cu