data_BeRu4Br
_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   BeRu4Br
_chemical_formula_sum   'Be1 Ru4 Br1'
_cell_volume   97.2
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.74  0.74  0.56  1.0
  Ru  Ru3  1  0.74  0.56  0.74  1.0
  Ru  Ru4  1  0.56  0.74  0.74  1.0
  Ru  Ru5  1  0.56  0.56  0.56  1.0
  Br  Br1  1  0.82  0.82  0.82  1.0

data_BeRu4Br
_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   BeRu4Br
_chemical_formula_sum   'Be3 Ru12 Br3'
_cell_volume   291.61
_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
  Be  Be0  3  0.0  0.0  0.0  1.0
  Ru  Ru1  9  0.12  0.06  0.32  1.0
  Ru  Ru2  3  0.0  0.0  0.44  1.0
  Br  Br3  3  0.0  0.0  0.18  1.0

Be Ru Ru Ru Ru Br
BeRu4Br crystallizes in the trigonal R3m space group. Be(1) is bonded in a trigonal pyramidal geometry to three equivalent Ru(1) and one Br(1) atom. All Be(1)-Ru(1) bond lengths are 2.45 Å. The Be(1)-Br(1) bond length is 2.22 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Be(1), one Ru(2), two equivalent Ru(1), and one Br(1) atom. The Ru(1)-Ru(2) bond length is 1.60 Å. Both Ru(1)-Ru(1) bond lengths are 0.92 Å. The Ru(1)-Br(1) bond length is 1.92 Å. In the second Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Br(1) atoms. All Ru(2)-Br(1) bond lengths are 3.10 Å. Br(1) is bonded in a 7-coordinate geometry to one Be(1), three equivalent Ru(1), and three equivalent Ru(2) atoms.