data_Zr2BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   122.94
_cell_angle_beta   122.94
_cell_angle_gamma   84.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BeBr
_chemical_formula_sum   'Zr2 Be1 Br1'
_cell_volume   74.21
_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  0.29  0.77  1.0
  Zr  Zr3  1  0.29  0.0  0.77  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.0  0.54  1.0

data_Zr2BeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   132.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2BeBr
_chemical_formula_sum   'Zr4 Be2 Br2'
_cell_volume   148.42
_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  0.35  0.35  0.48  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.54  1.0

Zr Zr Be Br
BeZr2Br crystallizes in the monoclinic Cm space group. Be(1) is bonded in a 6-coordinate geometry to four equivalent Zr(1) and two equivalent Br(1) atoms. There are two shorter (2.20 Å) and two longer (2.95 Å) Be(1)-Zr(1) bond lengths. There is one shorter (2.22 Å) and one longer (2.57 Å) Be(1)-Br(1) bond length. Zr(1) is bonded in a single-bond geometry to two equivalent Be(1) and one Br(1) atom. The Zr(1)-Br(1) bond length is 1.22 Å. Br(1) is bonded in a distorted water-like geometry to two equivalent Be(1) and two equivalent Zr(1) atoms.