data_ScNbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbBr
_chemical_formula_sum   'Sc1 Nb1 Br1'
_cell_volume   62.75
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.15  0.15  0.15  1.0
  Br  Br0  1  0.58  0.58  0.58  1.0

data_ScNbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScNbBr
_chemical_formula_sum   'Sc3 Nb3 Br3'
_cell_volume   188.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.85  1.0
  Br  Br2  3  0.0  0.0  0.42  1.0

Sc Nb Br
ScNbBr crystallizes in the trigonal R3m space group. Sc(1) is bonded to one Nb(1) and three equivalent Br(1) atoms to form distorted ScNbBr3 tetrahedra that share corners with three equivalent Nb(1)ScBr3 tetrahedra, corners with six equivalent Sc(1)NbBr3 tetrahedra, and edges with three equivalent Nb(1)ScBr3 tetrahedra. The Sc(1)-Nb(1) bond length is 1.68 Å. All Sc(1)-Br(1) bond lengths are 2.76 Å. Nb(1) is bonded to one Sc(1) and three equivalent Br(1) atoms to form distorted NbScBr3 tetrahedra that share corners with three equivalent Sc(1)NbBr3 tetrahedra, corners with six equivalent Nb(1)ScBr3 tetrahedra, and edges with three equivalent Sc(1)NbBr3 tetrahedra. All Nb(1)-Br(1) bond lengths are 2.76 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Sc(1) and three equivalent Nb(1) atoms.