data_TaBeRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeRu4
_chemical_formula_sum   'Ta1 Be1 Ru4'
_cell_volume   90.71
_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
  Ta  Ta5  1  0.35  0.35  0.35  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.46  0.46  0.67  1.0
  Ru  Ru2  1  0.46  0.67  0.46  1.0
  Ru  Ru3  1  0.67  0.46  0.46  1.0
  Ru  Ru4  1  0.67  0.67  0.67  1.0

data_TaBeRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   12.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaBeRu4
_chemical_formula_sum   'Ta3 Be3 Ru12'
_cell_volume   272.13
_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
  Ta  Ta0  3  0.0  0.0  0.65  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.07  0.14  0.47  1.0
  Ru  Ru3  3  0.0  0.0  0.33  1.0

Ta Be Ru Ru Ru Ru
BeTaRu4 crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ta(1) and three equivalent Ru(2) atoms. All Be(1)-Ta(1) bond lengths are 2.92 Å. All Be(1)-Ru(2) bond lengths are 2.91 Å. Ta(1) is bonded to three equivalent Be(1), three equivalent Ru(2), and six equivalent Ru(1) atoms to form a mixture of distorted corner and edge-sharing TaBe3Ru9 cuboctahedra. All Ta(1)-Ru(2) bond lengths are 2.92 Å. There are three shorter (2.33 Å) and three longer (2.97 Å) Ta(1)-Ru(1) bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a distorted q6 geometry to three equivalent Be(1), three equivalent Ta(1), and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.81 Å. In the second Ru site, Ru(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1), one Ru(2), and two equivalent Ru(1) atoms. Both Ru(1)-Ru(1) bond lengths are 1.05 Å.