data_YbFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   4.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbFeB2
_chemical_formula_sum   'Yb1 Fe1 B2'
_cell_volume   45.53
_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
  Yb  Yb3  1  0.83  0.83  0.83  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.42  0.42  0.42  1.0
  B  B1  1  0.25  0.25  0.25  1.0

data_YbFeB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   9.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YbFeB2
_chemical_formula_sum   'Yb3 Fe3 B6'
_cell_volume   136.6
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Yb  Yb0  3  0.0  0.0  0.17  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  B  B2  3  0.0  0.0  0.58  1.0
  B  B3  3  0.0  0.0  0.75  1.0

Yb Fe B B
YbFeB2 crystallizes in the trigonal R3m space group. Yb(1) is bonded in a distorted single-bond geometry to one Fe(1), three equivalent B(1), and three equivalent B(2) atoms. The Yb(1)-Fe(1) bond length is 1.63 Å. All Yb(1)-B(1) bond lengths are 2.46 Å. All Yb(1)-B(2) bond lengths are 2.46 Å. Fe(1) is bonded in a single-bond geometry to one Yb(1), three equivalent B(1), and four equivalent B(2) atoms. All Fe(1)-B(1) bond lengths are 2.46 Å. There are three shorter (2.45 Å) and one longer (2.47 Å) Fe(1)-B(2) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to three equivalent Yb(1), three equivalent Fe(1), and one B(2) atom. The B(1)-B(2) bond length is 1.63 Å. In the second B site, B(2) is bonded in a 8-coordinate geometry to three equivalent Yb(1), four equivalent Fe(1), and one B(1) atom.