data_ZrFeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeB2
_chemical_formula_sum   'Zr1 Fe1 B2'
_cell_volume   44.36
_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
  Zr  Zr3  1  0.83  0.83  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.83  0.0  0.66  1.0
  B  B1  1  0.0  0.83  0.66  1.0

data_ZrFeB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeB2
_chemical_formula_sum   'Zr2 Fe2 B4'
_cell_volume   88.72
_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
  Zr  Zr0  2  0.33  0.5  -0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  B  B2  4  0.41  0.41  0.66  1.0

Zr Fe B B
Zr Fe B B 0 1 + + o 2 3 + - o 
ZrFeB2 is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrFeB2 clusters. Zr(1) is bonded in a distorted single-bond geometry to one Fe(1) and two equivalent B(1) atoms. The Zr(1)-Fe(1) bond length is 0.89 Å. Both Zr(1)-B(1) bond lengths are 1.29 Å. Fe(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent B(1) atoms. Both Fe(1)-B(1) bond lengths are 1.29 Å. B(1) is bonded in a 3-coordinate geometry to one Zr(1), one Fe(1), and one B(1) atom. The B(1)-B(1) bond length is 0.89 Å.