data_ZrFe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Sb
_chemical_formula_sum   'Zr1 Fe2 Sb1'
_cell_volume   61.67
_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  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.13  0.7  1.0
  Fe  Fe1  1  0.13  0.0  0.7  1.0
  Sb  Sb2  1  0.13  0.13  0.0  1.0

data_ZrFe2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFe2Sb
_chemical_formula_sum   'Zr2 Fe4 Sb2'
_cell_volume   123.35
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.06  0.06  0.7  1.0
  Sb  Sb2  2  0.13  0.0  -0.0  1.0

Zr Fe Fe Sb
Zr Fe Fe Sb 0 3 o o o 1 2 o o o 
ZrFe2Sb is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrFe2Sb clusters. Zr(1) is bonded in a single-bond geometry to two equivalent Fe(1) and one Sb(1) atom. Both Zr(1)-Fe(1) bond lengths are 1.15 Å. The Zr(1)-Sb(1) bond length is 0.77 Å. Fe(1) is bonded in a 3-coordinate geometry to one Zr(1), one Fe(1), and one Sb(1) atom. The Fe(1)-Fe(1) bond length is 0.77 Å. The Fe(1)-Sb(1) bond length is 1.15 Å. Sb(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Fe(1) atoms.