The material structure described by BaReH9 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(4), four equivalent H(5), and four equivalent H(6) atoms. Re(1) is bonded in a 9-coordinate geometry to one H(1), one H(2), one H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Ba(1) and one Re(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.516
_cell_length_b   5.197
_cell_length_c   5.230
_cell_angle_alpha   64.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.784
_cell_formula_units_Z   2
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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Re  Re2  1  0.250  0.652  0.606  1.0
  Re  Re3  1  0.750  0.348  0.394  1.0
  H  H4  1  0.250  0.715  0.899  1.0
  H  H5  1  0.750  0.285  0.101  1.0
  H  H6  1  0.250  0.293  0.825  1.0
  H  H7  1  0.750  0.707  0.175  1.0
  H  H8  1  0.250  0.842  0.252  1.0
  H  H9  1  0.750  0.158  0.748  1.0
  H  H10  1  0.355  0.501  0.444  1.0
  H  H11  1  0.855  0.499  0.556  1.0
  H  H12  1  0.645  0.499  0.556  1.0
  H  H13  1  0.145  0.501  0.444  1.0
  H  H14  1  0.356  0.944  0.509  1.0
  H  H15  1  0.856  0.056  0.491  1.0
  H  H16  1  0.644  0.056  0.491  1.0
  H  H17  1  0.144  0.944  0.509  1.0
  H  H18  1  0.407  0.561  0.770  1.0
  H  H19  1  0.907  0.439  0.230  1.0
  H  H20  1  0.593  0.439  0.230  1.0
  H  H21  1  0.093  0.561  0.770  1.0
[/CIF]
.
The material structure described by BaReH9 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent H(1), two equivalent H(2), two equivalent H(3), two equivalent H(4), four equivalent H(5), and four equivalent H(6) atoms. Re(1) is bonded in a 9-coordinate geometry to one H(1), one H(2), one H(3), two equivalent H(4), two equivalent H(5), and two equivalent H(6) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the second H site, H(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Re(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one Ba(1) and one Re(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Re(1) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.516
_cell_length_b   5.197
_cell_length_c   5.230
_cell_angle_alpha   64.153
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.784
_cell_formula_units_Z   2
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  0.500  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Re  Re2  1  0.250  0.652  0.606  1.0
  Re  Re3  1  0.750  0.348  0.394  1.0
  H  H4  1  0.250  0.715  0.899  1.0
  H  H5  1  0.750  0.285  0.101  1.0
  H  H6  1  0.250  0.293  0.825  1.0
  H  H7  1  0.750  0.707  0.175  1.0
  H  H8  1  0.250  0.842  0.252  1.0
  H  H9  1  0.750  0.158  0.748  1.0
  H  H10  1  0.355  0.501  0.444  1.0
  H  H11  1  0.855  0.499  0.556  1.0
  H  H12  1  0.645  0.499  0.556  1.0
  H  H13  1  0.145  0.501  0.444  1.0
  H  H14  1  0.356  0.944  0.509  1.0
  H  H15  1  0.856  0.056  0.491  1.0
  H  H16  1  0.644  0.056  0.491  1.0
  H  H17  1  0.144  0.944  0.509  1.0
  H  H18  1  0.407  0.561  0.770  1.0
  H  H19  1  0.907  0.439  0.230  1.0
  H  H20  1  0.593  0.439  0.230  1.0
  H  H21  1  0.093  0.561  0.770  1.0
[/CIF]
.