data_Zr2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeBr
_chemical_formula_sum   'Zr2 Fe1 Br1'
_cell_volume   72.65
_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  Zr2  1  0.0  0.4  0.58  1.0
  Zr  Zr3  1  0.4  0.0  0.58  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.4  0.4  0.0  1.0

data_Zr2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2FeBr
_chemical_formula_sum   'Zr4 Fe2 Br2'
_cell_volume   145.29
_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  4  0.2  0.2  0.58  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.4  0.0  0.0  1.0

Zr Zr Fe Br
Zr2FeBr crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 3-coordinate geometry to four equivalent Fe(1) and four equivalent Br(1) atoms. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.32-3.43 Å. There are a spread of Zr(1)-Br(1) bond distances ranging from 2.32-3.43 Å. Fe(1) is bonded in a 9-coordinate geometry to eight equivalent Zr(1) and one Br(1) atom. The Fe(1)-Br(1) bond length is 2.69 Å. Br(1) is bonded in a 9-coordinate geometry to eight equivalent Zr(1) and one Fe(1) atom.