data_Hf2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RuBr
_chemical_formula_sum   'Hf2 Ru1 Br1'
_cell_volume   75.69
_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
  Hf  Hf1  1  0.68  0.68  0.68  1.0
  Hf  Hf2  1  0.04  0.04  0.04  1.0
  Ru  Ru3  1  0.36  0.36  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2RuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   11.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2RuBr
_chemical_formula_sum   'Hf6 Ru3 Br3'
_cell_volume   227.07
_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
  Hf  Hf0  3  0.0  0.0  0.32  1.0
  Hf  Hf1  3  0.0  0.0  0.96  1.0
  Ru  Ru2  3  0.0  0.0  0.64  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Hf Hf Ru Br
Hf2RuBr crystallizes in the trigonal R3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to four equivalent Ru(1) and three equivalent Br(1) atoms. There are three shorter (2.74 Å) and one longer (3.74 Å) Hf(1)-Ru(1) bond length. All Hf(1)-Br(1) bond lengths are 2.74 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to four equivalent Ru(1) and one Br(1) atom. There are three shorter (2.74 Å) and one longer (3.74 Å) Hf(2)-Ru(1) bond length. The Hf(2)-Br(1) bond length is 0.42 Å. Ru(1) is bonded in a 11-coordinate geometry to four equivalent Hf(1), four equivalent Hf(2), and three equivalent Br(1) atoms. All Ru(1)-Br(1) bond lengths are 2.76 Å. Br(1) is bonded in a single-bond geometry to one Hf(2), three equivalent Hf(1), and three equivalent Ru(1) atoms.