data_LaRe4Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe4Ru
_chemical_formula_sum   'La1 Re4 Ru1'
_cell_volume   108.11
_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
  La  La0  1  0.89  0.89  0.89  1.0
  Re  Re1  1  0.73  0.84  0.84  1.0
  Re  Re2  1  0.84  0.84  0.73  1.0
  Re  Re3  1  0.84  0.73  0.84  1.0
  Re  Re4  1  0.73  0.73  0.73  1.0
  Ru  Ru5  1  0.0  0.0  0.0  1.0

data_LaRe4Ru
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaRe4Ru
_chemical_formula_sum   'La3 Re12 Ru3'
_cell_volume   324.33
_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
  La  La0  3  0.0  0.0  0.11  1.0
  Re  Re1  9  0.07  0.04  0.2  1.0
  Re  Re2  3  0.0  0.0  0.27  1.0
  Ru  Ru3  3  0.0  0.0  0.0  1.0

La Re Re Re Re Ru
La Re Re Re Re Ru 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
LaRe4Ru crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to three equivalent Re(1) and one Ru(1) atom. All La(1)-Re(1) bond lengths are 1.24 Å. The La(1)-Ru(1) bond length is 1.43 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 5-coordinate geometry to one La(1), one Re(2), two equivalent Re(1), and one Ru(1) atom. The Re(1)-Re(2) bond length is 1.02 Å. Both Re(1)-Re(1) bond lengths are 0.59 Å. The Re(1)-Ru(1) bond length is 3.25 Å. In the second Re site, Re(2) is bonded in a 6-coordinate geometry to three equivalent Re(1) and three equivalent Ru(1) atoms. All Re(2)-Ru(1) bond lengths are 3.18 Å. Ru(1) is bonded in a single-bond geometry to one La(1), three equivalent Re(1), and three equivalent Re(2) atoms.