data_Fe2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   22.23
_cell_angle_beta   22.23
_cell_angle_gamma   22.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2ReB
_chemical_formula_sum   'Fe2 Re1 B1'
_cell_volume   42.7
_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
  Fe  Fe1  1  0.0  0.0  0.54  1.0
  Fe  Fe2  1  0.0  0.0  0.88  1.0
  Re  Re3  1  0.0  0.0  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Fe2ReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   2.69
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   102.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2ReB
_chemical_formula_sum   'Fe4 Re2 B2'
_cell_volume   85.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.12  1.0
  Fe  Fe1  2  0.0  0.0  0.46  1.0
  Re  Re2  2  0.0  0.0  0.79  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Fe Fe Re B
Fe Fe Re B 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 1 o o o 1 3 o o + 2 3 o o o 
ReFe2B crystallizes in the monoclinic Cm space group. Re(1) is bonded in a distorted single-bond geometry to one Fe(1) and one B(1) atom. The Re(1)-Fe(1) bond length is 2.31 Å. The Re(1)-B(1) bond length is 1.45 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one Re(1), one Fe(2), and six equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 2.36 Å. All Fe(1)-Fe(1) bond lengths are 2.69 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1) and one B(1) atom. The Fe(2)-B(1) bond length is 0.86 Å. B(1) is bonded in a distorted linear geometry to one Re(1) and one Fe(2) atom.