data_YFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   6.5
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe3
_chemical_formula_sum   'Y4 Fe12'
_cell_volume   255.39
_cell_formula_units_Z   4
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  Y12  1  0.97  0.88  0.41  1.0
  Y  Y13  1  0.83  0.63  0.69  1.0
  Y  Y14  1  0.37  0.88  0.77  1.0
  Y  Y15  1  0.23  0.63  0.04  1.0
  Fe  Fe0  1  0.36  0.63  0.69  1.0
  Fe  Fe1  1  0.38  0.08  0.21  1.0
  Fe  Fe2  1  0.38  0.67  0.21  1.0
  Fe  Fe3  1  0.22  0.83  0.94  1.0
  Fe  Fe4  1  0.22  0.42  0.94  1.0
  Fe  Fe5  1  0.44  0.88  0.96  1.0
  Fe  Fe6  1  0.76  0.63  0.5  1.0
  Fe  Fe7  1  0.98  0.08  0.52  1.0
  Fe  Fe8  1  0.98  0.67  0.52  1.0
  Fe  Fe9  1  0.82  0.83  0.25  1.0
  Fe  Fe10  1  0.82  0.42  0.25  1.0
  Fe  Fe11  1  0.84  0.88  0.77  1.0

data_YFe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.46
_cell_length_b   6.5
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YFe3
_chemical_formula_sum   'Y4 Fe12'
_cell_volume   255.39
_cell_formula_units_Z   4
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  0.04  0.13  0.77  1.0
  Y  Y1  2  0.31  0.87  0.63  1.0
  Fe  Fe2  2  0.04  0.13  0.24  1.0
  Fe  Fe3  2  0.21  0.08  0.62  1.0
  Fe  Fe4  2  0.21  0.67  0.62  1.0
  Fe  Fe5  2  0.23  0.13  0.84  1.0
  Fe  Fe6  2  0.48  0.33  0.78  1.0
  Fe  Fe7  2  0.48  0.92  0.78  1.0

Y Y Y Y Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Y Y Y Y Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 13 o o o 0 12 o o o 0 11 o + o 1 10 o o o 1 12 o o o 1 15 o o o 2 9 o o o 2 4 o o o 2 7 o o o 3 8 o o - 3 7 o o - 3 6 o o o 5 9 o - - 7 9 o o o 10 12 o o o 10 14 o o o 