data_TlFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.23
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   93.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Cu
_chemical_formula_sum   'Tl1 Fe2 Cu1'
_cell_volume   60.33
_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
  Tl  Tl3  1  0.85  0.62  0.08  1.0
  Fe  Fe1  1  0.01  0.62  0.1  1.0
  Fe  Fe2  1  0.47  0.0  0.21  1.0
  Cu  Cu0  1  0.17  0.0  0.89  1.0

data_TlFe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.23
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   93.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Cu
_chemical_formula_sum   'Tl1 Fe2 Cu1'
_cell_volume   60.33
_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
  Tl  Tl0  1  0.85  0.62  0.08  1.0
  Fe  Fe1  1  0.01  0.62  0.1  1.0
  Fe  Fe2  1  0.47  0.0  0.21  1.0
  Cu  Cu3  1  0.17  0.0  0.89  1.0

Tl Fe Fe Cu