data_Zr2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrBr
_chemical_formula_sum   'Zr2 Cr1 Br1'
_cell_volume   81.49
_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  0.61  0.61  0.56  1.0
  Zr  Zr3  1  0.61  0.61  0.29  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.92  1.0

data_Zr2CrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   7.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2CrBr
_chemical_formula_sum   'Zr4 Cr2 Br2'
_cell_volume   162.97
_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  0.11  0.5  0.29  1.0
  Zr  Zr1  2  0.11  0.5  0.56  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  Br  Br3  2  0.0  0.0  0.92  1.0

Zr Zr Cr Br
Zr2CrBr crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Br(1) atom. The Zr(1)-Zr(2) bond length is 2.12 Å. The Zr(1)-Br(1) bond length is 3.37 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Zr(1), four equivalent Zr(2), and four equivalent Cr(1) atoms. All Zr(2)-Zr(2) bond lengths are 3.22 Å. There are a spread of Zr(2)-Cr(1) bond distances ranging from 2.88-3.59 Å. Cr(1) is bonded in a single-bond geometry to four equivalent Zr(2) and one Br(1) atom. The Cr(1)-Br(1) bond length is 0.59 Å. Br(1) is bonded in a single-bond geometry to one Zr(1) and one Cr(1) atom.