data_BaRuCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRuCl4
_chemical_formula_sum   'Ba1 Ru1 Cl4'
_cell_volume   156.78
_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
  Ba  Ba0  1  0.14  0.14  0.14  1.0
  Ru  Ru5  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.21  0.21  0.35  1.0
  Cl  Cl2  1  0.21  0.35  0.21  1.0
  Cl  Cl3  1  0.35  0.21  0.21  1.0
  Cl  Cl4  1  0.35  0.35  0.35  1.0

data_BaRuCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaRuCl4
_chemical_formula_sum   'Ba3 Ru3 Cl12'
_cell_volume   470.35
_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
  Ba  Ba0  3  0.0  0.0  0.86  1.0
  Ru  Ru1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  9  0.05  0.1  0.74  1.0
  Cl  Cl3  3  0.0  0.0  0.65  1.0

Ba Ru Cl Cl Cl Cl
BaRuCl4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 4-coordinate geometry to one Ru(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. The Ba(1)-Ru(1) bond length is 2.07 Å. All Ba(1)-Cl(1) bond lengths are 1.78 Å. All Ba(1)-Cl(2) bond lengths are 3.92 Å. Ru(1) is bonded in a single-bond geometry to one Ba(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 1.56 Å. In the second Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(1), one Cl(2), and two equivalent Cl(1) atoms. Both Cl(1)-Cl(1) bond lengths are 0.90 Å.