data_YFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   11.39
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeB4
_chemical_formula_sum   'Y4 Fe4 B16'
_cell_volume   226.71
_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  Y0  1  0.2  0.71  0.69  1.0
  Y  Y1  1  0.69  0.67  0.69  1.0
  Y  Y2  1  0.74  0.41  0.69  1.0
  Y  Y3  1  0.14  0.98  0.69  1.0
  Fe  Fe4  1  0.16  0.69  0.69  1.0
  Fe  Fe5  1  0.73  0.7  0.69  1.0
  Fe  Fe6  1  0.78  0.38  0.69  1.0
  Fe  Fe7  1  0.1  0.01  0.69  1.0
  B  B8  1  0.65  0.52  0.0  1.0
  B  B9  1  0.23  0.87  0.0  1.0
  B  B10  1  0.29  0.22  0.0  1.0
  B  B11  1  0.6  0.17  0.0  1.0
  B  B12  1  0.82  0.33  0.0  1.0
  B  B13  1  0.07  0.06  0.0  1.0
  B  B14  1  0.13  0.02  0.0  1.0
  B  B15  1  0.76  0.36  0.0  1.0
  B  B16  1  0.14  0.17  0.0  1.0
  B  B17  1  0.74  0.22  0.0  1.0
  B  B18  1  0.8  0.86  0.0  1.0
  B  B19  1  0.09  0.53  0.0  1.0
  B  B20  1  0.29  0.6  0.0  1.0
  B  B21  1  0.6  0.78  0.0  1.0
  B  B22  1  0.66  0.3  0.0  1.0
  B  B23  1  0.23  0.09  0.0  1.0

data_YFeB4
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.89
_cell_length_b   3.38
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   YFeB4
_chemical_formula_sum   'Y4 Fe4 B16'
_cell_volume   226.71
_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  0.24  0.31  0.48  1.0
  Y  Y1  2  0.3  0.31  0.21  1.0
  Fe  Fe2  2  0.28  0.31  0.51  1.0
  Fe  Fe3  2  0.34  0.31  0.19  1.0
  B  B4  2  0.15  0.0  0.98  1.0
  B  B5  2  0.16  0.0  0.59  1.0
  B  B6  2  0.21  0.0  0.33  1.0
  B  B7  2  0.21  0.0  0.1  1.0
  B  B8  2  0.3  0.0  0.03  1.0
  B  B9  2  0.32  0.0  0.17  1.0
  B  B10  2  0.36  0.0  0.67  1.0
  B  B11  2  0.37  0.0  0.14  1.0

Y Y Y Y Fe Fe Fe Fe B B B B B B B B B B B B B B B B
Y Y Y Y Fe Fe Fe Fe B B B B B B B B B B B B B B B B 0 4 o o o 0 9 o o + 0 20 o o + 1 5 o o o 1 8 o o + 1 21 o o + 2 6 o o o 2 8 o o + 3 7 o + o 3 9 o o + 4 20 o o + 5 21 o o + 6 8 o o + 7 9 o - + 8 15 o o o 9 14 o + o 10 16 o o o 11 17 o o o 12 15 o o o 12 22 o o o 13 14 o o o 13 23 o o o 14 23 o o o 15 22 o o o 16 23 o o o 17 22 o o o 18 21 o o o 19 20 o o o 