data_SbRuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbRuBr2
_chemical_formula_sum   'Sb1 Ru1 Br2'
_cell_volume   88.22
_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
  Sb  Sb3  1  0.53  0.53  0.53  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.77  0.77  0.77  1.0
  Br  Br1  1  0.3  0.3  0.3  1.0

data_SbRuBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SbRuBr2
_chemical_formula_sum   'Sb3 Ru3 Br6'
_cell_volume   264.65
_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
  Sb  Sb0  3  0.0  0.0  0.47  1.0
  Ru  Ru1  3  0.0  0.0  -0.0  1.0
  Br  Br2  3  0.0  0.0  0.23  1.0
  Br  Br3  3  0.0  0.0  0.7  1.0

Sb Ru Br Br
RuSbBr2 is Heusler structured and crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 7-coordinate geometry to three equivalent Br(2) and four equivalent Br(1) atoms. All Ru(1)-Br(2) bond lengths are 2.91 Å. There is one shorter (2.86 Å) and three longer (3.13 Å) Ru(1)-Br(1) bond lengths. Sb(1) is bonded in a distorted body-centered cubic geometry to four equivalent Br(1) and four equivalent Br(2) atoms. There is one shorter (2.86 Å) and three longer (3.13 Å) Sb(1)-Br(1) bond lengths. There is one shorter (2.86 Å) and three longer (3.13 Å) Sb(1)-Br(2) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a body-centered cubic geometry to four equivalent Ru(1) and four equivalent Sb(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Ru(1) and four equivalent Sb(1) atoms to form a mixture of distorted corner and edge-sharing BrSb4Ru3 hexagonal pyramids.