data_YTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   143.28
_cell_angle_beta   129.58
_cell_angle_gamma   63.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlFe2
_chemical_formula_sum   'Y1 Tl1 Fe2'
_cell_volume   75.5
_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  Y3  1  0.0  0.0  0.1  1.0
  Tl  Tl2  1  0.73  0.0  0.48  1.0
  Fe  Fe0  1  0.73  0.0  0.38  1.0
  Fe  Fe1  1  0.0  0.0  0.02  1.0

data_YTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.68
_cell_length_c   5.49
_cell_angle_alpha   115.21
_cell_angle_beta   108.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlFe2
_chemical_formula_sum   'Y1 Tl1 Fe2'
_cell_volume   75.5
_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  0.9  0.9  0.9  1.0
  Tl  Tl1  1  0.25  0.52  0.25  1.0
  Fe  Fe2  1  0.35  0.62  0.35  1.0
  Fe  Fe3  1  0.98  0.98  0.98  1.0

Y Tl Fe Fe
Y Tl Fe Fe 0 3 o o o 1 2 o o o 