data_ZrFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Br
_chemical_formula_sum   'Zr1 Fe2 Br1'
_cell_volume   66.57
_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  0.89  0.89  0.0  1.0
  Fe  Fe1  1  0.0  0.89  0.34  1.0
  Fe  Fe2  1  0.89  0.0  0.34  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrFe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFe2Br
_chemical_formula_sum   'Zr2 Fe4 Br2'
_cell_volume   133.14
_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  0.39  0.5  0.0  1.0
  Fe  Fe1  4  0.44  0.44  0.34  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Zr Fe Fe Br
ZrFe2Br is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrFe2Br clusters. Zr(1) is bonded in a single-bond geometry to two equivalent Fe(1) and one Br(1) atom. Both Zr(1)-Fe(1) bond lengths are 1.64 Å. The Zr(1)-Br(1) bond length is 0.61 Å. Fe(1) is bonded in a 3-coordinate geometry to one Zr(1), one Fe(1), and one Br(1) atom. The Fe(1)-Fe(1) bond length is 0.61 Å. The Fe(1)-Br(1) bond length is 1.64 Å. Br(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Fe(1) atoms.