data_ZrBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr1 Be1 Br2'
_cell_volume   87.22
_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  0.66  0.66  0.33  1.0
  Be  Be0  1  0.0  0.0  0.86  1.0
  Br  Br1  1  0.66  0.66  0.14  1.0
  Br  Br2  1  0.0  0.0  0.54  1.0

data_ZrBeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrBeBr2
_chemical_formula_sum   'Zr2 Be2 Br4'
_cell_volume   174.44
_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  0.16  0.5  0.33  1.0
  Be  Be1  2  0.0  0.0  0.86  1.0
  Br  Br2  2  0.0  0.0  0.54  1.0
  Br  Br3  2  0.16  0.5  0.14  1.0

Zr Be Br Br
BeZrBr2 crystallizes in the monoclinic Cm space group. Be(1) is bonded in a bent 150 degrees geometry to one Br(1) and one Br(2) atom. The Be(1)-Br(1) bond length is 2.78 Å. The Be(1)-Br(2) bond length is 2.57 Å. Zr(1) is bonded in a 1-coordinate geometry to one Br(1) and three equivalent Br(2) atoms. The Zr(1)-Br(1) bond length is 1.44 Å. There is one shorter (2.32 Å) and two longer (2.97 Å) Zr(1)-Br(2) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Be(1) and one Zr(1) atom. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one Be(1) and three equivalent Zr(1) atoms.