data_NaSc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Br
_chemical_formula_sum   'Na1 Sc2 Br1'
_cell_volume   97.15
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.82  0.82  0.82  1.0
  Sc  Sc3  1  0.47  0.47  0.47  1.0
  Br  Br0  1  0.65  0.65  0.65  1.0

data_NaSc2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaSc2Br
_chemical_formula_sum   'Na3 Sc6 Br3'
_cell_volume   291.45
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.18  1.0
  Sc  Sc2  3  0.0  0.0  0.53  1.0
  Br  Br3  3  0.0  0.0  0.35  1.0

Na Sc Sc Br
Na Sc Sc Br 0 1 - - - 1 3 o o o 2 3 o o o 
NaSc2Br crystallizes in the trigonal R3m space group. Na(1) is bonded to one Sc(1) and three equivalent Br(1) atoms to form distorted NaScBr3 trigonal pyramids that share  a cornercorner with one Br(1)Na3Sc2 trigonal bipyramid and corners with six equivalent Na(1)ScBr3 trigonal pyramids. The Na(1)-Sc(1) bond length is 2.22 Å. All Na(1)-Br(1) bond lengths are 2.99 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted linear geometry to one Na(1) and one Br(1) atom. The Sc(1)-Br(1) bond length is 2.22 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Br(1) atom. The Sc(2)-Br(1) bond length is 2.22 Å. Br(1) is bonded to three equivalent Na(1), one Sc(1), and one Sc(2) atom to form distorted BrNa3Sc2 trigonal bipyramids that share corners with six equivalent Br(1)Na3Sc2 trigonal bipyramids and  a cornercorner with one Na(1)ScBr3 trigonal pyramid.