data_YFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   4.96
_cell_angle_alpha   104.84
_cell_angle_beta   104.84
_cell_angle_gamma   64.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeB2
_chemical_formula_sum   'Y1 Fe1 B2'
_cell_volume   50.8
_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  0.09  0.0  0.25  1.0
  Fe  Fe2  1  0.23  0.0  0.32  1.0
  B  B0  1  0.36  0.0  0.89  1.0
  B  B1  1  0.19  0.0  0.35  1.0

data_YFeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   4.96
_cell_angle_alpha   75.16
_cell_angle_beta   75.16
_cell_angle_gamma   64.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFeB2
_chemical_formula_sum   'Y1 Fe1 B2'
_cell_volume   50.8
_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  0.91  0.0  0.25  1.0
  Fe  Fe1  1  0.77  0.0  0.32  1.0
  B  B2  1  0.64  0.0  0.89  1.0
  B  B3  1  0.81  0.0  0.35  1.0

Y Fe B B