data_Y2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   3.66
_cell_angle_alpha   90.74
_cell_angle_beta   90.74
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y2 Tl1 Fe1'
_cell_volume   92.46
_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  0.73  0.2  0.83  1.0
  Y  Y3  1  0.73  0.8  0.83  1.0
  Tl  Tl1  1  0.52  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Y2TlFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.66
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y2 Tl1 Fe1'
_cell_volume   92.48
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.83  0.2  0.73  1.0
  Tl  Tl1  1  0.0  0.0  0.52  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

Y Y Tl Fe