data_Zr4ScBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4ScBr
_chemical_formula_sum   'Zr4 Sc1 Br1'
_cell_volume   149.1
_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
  Zr  Zr2  1  0.3  0.3  0.12  1.0
  Zr  Zr3  1  0.3  0.12  0.3  1.0
  Zr  Zr4  1  0.12  0.3  0.3  1.0
  Zr  Zr5  1  0.12  0.12  0.12  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.31  0.31  0.31  1.0

data_Zr4ScBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   14.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr4ScBr
_chemical_formula_sum   'Zr12 Sc3 Br3'
_cell_volume   447.29
_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
  Zr  Zr0  9  0.12  0.06  0.76  1.0
  Zr  Zr1  3  0.0  0.0  0.88  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.69  1.0

Zr Zr Zr Zr Sc Br
Zr Zr Zr Zr Sc Br 0 1 o o o 0 2 o o o 0 5 o o o 0 3 o o o 1 2 o o o 1 5 o o o 1 3 o o o 2 5 o o o 2 3 o o o 3 4 o o o 
ScZrZr3Br is diamond structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ScZr clusters and three Zr3Br clusters. In each ScZr cluster, Sc(1) is bonded in a distorted single-bond geometry to one Zr(2) atom. The Sc(1)-Zr(2) bond length is 1.75 Å. Zr(2) is bonded in a distorted single-bond geometry to one Sc(1) atom. In each Zr3Br cluster, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Br(1) atom. Both Zr(1)-Zr(1) bond lengths are 1.06 Å. The Zr(1)-Br(1) bond length is 1.25 Å. Br(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms.