data_BeNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeNi2Br
_chemical_formula_sum   'Be1 Ni2 Br1'
_cell_volume   50.08
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.38  0.57  0.59  1.0
  Ni  Ni3  1  0.38  0.43  0.59  1.0
  Br  Br1  1  0.76  0.0  0.0  1.0

data_BeNi2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BeNi2Br
_chemical_formula_sum   'Be1 Ni2 Br1'
_cell_volume   50.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.59  0.43  0.38  1.0
  Br  Br2  1  0.0  0.0  0.76  1.0

Be Ni Ni Br
Be Ni Ni Br 0 3 - o o 1 2 o o o 
BeNi2Br crystallizes in the monoclinic Pm space group. Be(1) is bonded in a single-bond geometry to two equivalent Ni(1) and one Br(1) atom. Both Be(1)-Ni(1) bond lengths are 2.63 Å. The Be(1)-Br(1) bond length is 0.97 Å. Ni(1) is bonded in a 4-coordinate geometry to one Be(1), one Ni(1), and two equivalent Br(1) atoms. The Ni(1)-Ni(1) bond length is 0.54 Å. There is one shorter (2.63 Å) and one longer (2.94 Å) Ni(1)-Br(1) bond length. Br(1) is bonded in a single-bond geometry to one Be(1) and four equivalent Ni(1) atoms.