data_BiRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiRuBr
_chemical_formula_sum   'Bi1 Ru1 Br1'
_cell_volume   70.05
_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
  Bi  Bi0  1  0.27  0.27  0.27  1.0
  Ru  Ru2  1  0.64  0.64  0.64  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BiRuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BiRuBr
_chemical_formula_sum   'Bi3 Ru3 Br3'
_cell_volume   210.15
_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
  Bi  Bi0  3  0.0  0.0  0.73  1.0
  Ru  Ru1  3  0.0  0.0  0.36  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Bi Ru Br
RuBiBr crystallizes in the trigonal R3m space group. Ru(1) is bonded in a hexagonal planar geometry to three equivalent Bi(1) and three equivalent Br(1) atoms. All Ru(1)-Bi(1) bond lengths are 2.69 Å. All Ru(1)-Br(1) bond lengths are 2.69 Å. Bi(1) is bonded to three equivalent Ru(1) and four equivalent Br(1) atoms to form distorted BiRu3Br4 hexagonal pyramids that share corners with three equivalent Br(1)Bi4Ru3 hexagonal pyramids, corners with six equivalent Bi(1)Ru3Br4 hexagonal pyramids, edges with three equivalent Br(1)Bi4Ru3 hexagonal pyramids, and edges with six equivalent Bi(1)Ru3Br4 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.08 Å) Bi(1)-Br(1) bond length. Br(1) is bonded to three equivalent Ru(1) and four equivalent Bi(1) atoms to form BrBi4Ru3 hexagonal pyramids that share corners with three equivalent Bi(1)Ru3Br4 hexagonal pyramids, corners with six equivalent Br(1)Bi4Ru3 hexagonal pyramids, edges with three equivalent Bi(1)Ru3Br4 hexagonal pyramids, and edges with six equivalent Br(1)Bi4Ru3 hexagonal pyramids.