data_BaSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.75
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiBr2
_chemical_formula_sum   'Ba1 Si1 Br2'
_cell_volume   124.14
_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
  Ba  Ba0  1  0.1  0.0  0.11  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.1  0.37  0.0  1.0
  Br  Br2  1  0.0  0.37  0.11  1.0

data_BaSiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.75
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiBr2
_chemical_formula_sum   'Ba1 Si1 Br2'
_cell_volume   124.14
_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
  Ba  Ba0  1  0.1  0.0  0.11  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.37  0.11  1.0
  Br  Br3  1  0.1  0.37  0.0  1.0

Ba Si Br Br
Ba Si Br Br 0 1 o o o 2 3 o o o 
BaSiBr2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaSiBr2 cluster. Ba(1) is bonded in a single-bond geometry to one Si(1) and one Br(2) atom. The Ba(1)-Si(1) bond length is 0.80 Å. The Ba(1)-Br(2) bond length is 1.83 Å. Si(1) is bonded in a single-bond geometry to one Ba(1) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Br(2) atom. The Br(1)-Br(2) bond length is 0.80 Å. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Br(1) atom.