data_Zr3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.2
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr3 Br1'
_cell_volume   91.31
_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  Zr1  1  0.56  0.6  0.93  1.0
  Zr  Zr2  1  0.61  0.0  0.69  1.0
  Zr  Zr3  1  0.67  0.6  0.44  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zr3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.2
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Br
_chemical_formula_sum   'Zr3 Br1'
_cell_volume   91.31
_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  Zr0  1  0.56  0.6  0.93  1.0
  Zr  Zr1  1  0.61  0.0  0.69  1.0
  Zr  Zr2  1  0.67  0.6  0.44  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Br
Zr Zr Zr Br 0 3 o + + 0 3 + + + 0 1 o + o 0 2 o o o 0 2 o o + 1 3 o o + 1 3 + o + 1 2 o - o 
Zr3Br crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to two equivalent Zr(3) and two equivalent Br(1) atoms. There is one shorter (2.64 Å) and one longer (2.78 Å) Zr(1)-Zr(3) bond length. There is one shorter (2.54 Å) and one longer (2.80 Å) Zr(1)-Br(1) bond length. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to two equivalent Zr(3) and two equivalent Br(1) atoms. There is one shorter (2.45 Å) and one longer (3.40 Å) Zr(2)-Zr(3) bond length. There is one shorter (2.10 Å) and one longer (2.63 Å) Zr(2)-Br(1) bond length. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), and one Br(1) atom. Both Zr(3)-Zr(3) bond lengths are 3.27 Å. The Zr(3)-Br(1) bond length is 3.34 Å. Br(1) is bonded in a 1-coordinate geometry to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms.