data_NbSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2Br
_chemical_formula_sum   'Nb1 Si2 Br1'
_cell_volume   71.64
_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
  Nb  Nb1  1  0.49  0.49  0.0  1.0
  Si  Si2  1  0.49  0.0  0.44  1.0
  Si  Si3  1  0.0  0.49  0.44  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbSi2Br
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   NbSi2Br
_chemical_formula_sum   'Nb1 Si2 Br1'
_cell_volume   71.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.5  0.44  1.0
  Br  Br2  1  0.5  0.5  0.0  1.0

Nb Si Si Br
Nb Si Si Br 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 o o o 0 1 o + - 0 1 o + o 0 0 o o + 1 3 o o o 1 3 o o + 1 3 + o o 1 3 + o + 1 1 o o + 2 3 o o o 2 3 o o + 2 3 o + o 2 3 o + + 2 2 o o + 3 3 o o + 
NbSi2Br crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 8-coordinate geometry to eight equivalent Si(1) atoms. There are a spread of Nb(1)-Si(1) bond distances ranging from 2.77-2.99 Å. Si(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent Br(1) atoms. There are a spread of Si(1)-Br(1) bond distances ranging from 2.77-2.99 Å. Br(1) is bonded in a 4-coordinate geometry to eight equivalent Si(1) atoms.