data_Y2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   38.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y2 Tl1 Fe1'
_cell_volume   96.68
_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
  Y  Y2  1  0.0  0.0  0.07  1.0
  Y  Y3  1  0.21  0.0  0.72  1.0
  Tl  Tl1  1  0.21  0.0  0.52  1.0
  Fe  Fe0  1  0.0  0.0  0.88  1.0

data_Y2TlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.41
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   109.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y2 Tl1 Fe1'
_cell_volume   96.68
_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
  Y  Y0  1  0.28  0.21  0.28  1.0
  Y  Y1  1  0.93  0.0  0.93  1.0
  Tl  Tl2  1  0.48  0.21  0.48  1.0
  Fe  Fe3  1  0.12  0.0  0.12  1.0

Y Y Tl Fe