data_BaFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe4B
_chemical_formula_sum   'Ba1 Fe4 B1'
_cell_volume   93.47
_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
  Ba  Ba1  1  0.8  0.8  0.8  1.0
  Fe  Fe2  1  0.68  0.68  0.53  1.0
  Fe  Fe3  1  0.68  0.53  0.68  1.0
  Fe  Fe4  1  0.53  0.68  0.68  1.0
  Fe  Fe5  1  0.53  0.53  0.53  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaFe4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaFe4B
_chemical_formula_sum   'Ba3 Fe12 B3'
_cell_volume   280.42
_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
  Ba  Ba0  3  0.0  0.0  0.2  1.0
  Fe  Fe1  9  0.1  0.05  0.37  1.0
  Fe  Fe2  3  0.0  0.0  0.47  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Ba Fe Fe Fe Fe B
BaFe4B crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and one B(1) atom. All Ba(1)-Fe(1) bond lengths are 2.22 Å. All Ba(1)-Fe(2) bond lengths are 3.03 Å. The Ba(1)-B(1) bond length is 2.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Ba(1), one Fe(2), two equivalent Fe(1), and one B(1) atom. The Fe(1)-Fe(2) bond length is 1.32 Å. Both Fe(1)-Fe(1) bond lengths are 0.76 Å. The Fe(1)-B(1) bond length is 2.55 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Fe(1) atoms. B(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Fe(1) atoms.