The material structure described by BaReH9 crystallizes in the trigonal P3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent H(2), three equivalent H(3), and three equivalent H(4) atoms. In the second Ba site, Ba(2) is bonded in a 18-coordinate geometry to three equivalent H(1), three equivalent H(2), three equivalent H(5), three equivalent H(6), three equivalent H(7), and three equivalent H(8) atoms. In the third Ba site, Ba(3) is bonded in a 15-coordinate geometry to three equivalent H(3), three equivalent H(4), three equivalent H(6), three equivalent H(7), and three equivalent H(9) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 9-coordinate geometry to three equivalent H(1), three equivalent H(2), and three equivalent H(3) atoms. In the second Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent H(4), three equivalent H(6), and three equivalent H(8) atoms. In the third Re site, Re(3) is bonded in a 9-coordinate geometry to three equivalent H(5), three equivalent H(7), and three equivalent H(9) atoms. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(2) and one Re(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Re(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Re(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Re(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one Ba(2) and one Re(3) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Re(2) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Re(3) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one Ba(2) and one Re(2) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one Ba(3) and one Re(3) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.170
_cell_length_b   7.170
_cell_length_c   7.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   333.154
_cell_formula_units_Z   3
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  0.667  0.333  0.507  1.0
  Ba  Ba1  1  0.333  0.667  0.179  1.0
  Ba  Ba2  1  0.000  0.000  0.808  1.0
  Re  Re3  1  0.667  0.333  0.016  1.0
  Re  Re4  1  0.333  0.667  0.688  1.0
  Re  Re5  1  0.000  0.000  0.293  1.0
  H  H6  1  0.437  0.097  0.012  1.0
  H  H7  1  0.660  0.563  0.012  1.0
  H  H8  1  0.903  0.340  0.012  1.0
  H  H9  1  0.642  0.153  0.180  1.0
  H  H10  1  0.511  0.358  0.180  1.0
  H  H11  1  0.847  0.489  0.180  1.0
  H  H12  1  0.691  0.175  0.855  1.0
  H  H13  1  0.484  0.309  0.855  1.0
  H  H14  1  0.825  0.516  0.855  1.0
  H  H15  1  0.084  0.449  0.689  1.0
  H  H16  1  0.365  0.916  0.689  1.0
  H  H17  1  0.551  0.635  0.689  1.0
  H  H18  1  0.242  0.018  0.292  1.0
  H  H19  1  0.775  0.758  0.292  1.0
  H  H20  1  0.982  0.225  0.292  1.0
  H  H21  1  0.301  0.483  0.849  1.0
  H  H22  1  0.181  0.699  0.849  1.0
  H  H23  1  0.517  0.819  0.849  1.0
  H  H24  1  0.031  0.849  0.131  1.0
  H  H25  1  0.818  0.969  0.131  1.0
  H  H26  1  0.151  0.182  0.131  1.0
  H  H27  1  0.319  0.490  0.528  1.0
  H  H28  1  0.170  0.681  0.528  1.0
  H  H29  1  0.510  0.830  0.528  1.0
  H  H30  1  0.999  0.827  0.453  1.0
  H  H31  1  0.828  0.001  0.453  1.0
  H  H32  1  0.173  0.172  0.453  1.0
[/CIF]
.
The material structure described by BaReH9 crystallizes in the trigonal P3 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent H(2), three equivalent H(3), and three equivalent H(4) atoms. In the second Ba site, Ba(2) is bonded in a 18-coordinate geometry to three equivalent H(1), three equivalent H(2), three equivalent H(5), three equivalent H(6), three equivalent H(7), and three equivalent H(8) atoms. In the third Ba site, Ba(3) is bonded in a 15-coordinate geometry to three equivalent H(3), three equivalent H(4), three equivalent H(6), three equivalent H(7), and three equivalent H(9) atoms. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded in a 9-coordinate geometry to three equivalent H(1), three equivalent H(2), and three equivalent H(3) atoms. In the second Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent H(4), three equivalent H(6), and three equivalent H(8) atoms. In the third Re site, Re(3) is bonded in a 9-coordinate geometry to three equivalent H(5), three equivalent H(7), and three equivalent H(9) atoms. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Ba(2) and one Re(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one Re(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Re(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one Re(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one Ba(2) and one Re(3) atom. In the sixth H site, H(6) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Re(2) atom. In the seventh H site, H(7) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), and one Re(3) atom. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one Ba(2) and one Re(2) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one Ba(3) and one Re(3) atom. is represented by the CIF file [CIF]
data_BaReH9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.170
_cell_length_b   7.170
_cell_length_c   7.483
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   333.154
_cell_formula_units_Z   3
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  0.667  0.333  0.507  1.0
  Ba  Ba1  1  0.333  0.667  0.179  1.0
  Ba  Ba2  1  0.000  0.000  0.808  1.0
  Re  Re3  1  0.667  0.333  0.016  1.0
  Re  Re4  1  0.333  0.667  0.688  1.0
  Re  Re5  1  0.000  0.000  0.293  1.0
  H  H6  1  0.437  0.097  0.012  1.0
  H  H7  1  0.660  0.563  0.012  1.0
  H  H8  1  0.903  0.340  0.012  1.0
  H  H9  1  0.642  0.153  0.180  1.0
  H  H10  1  0.511  0.358  0.180  1.0
  H  H11  1  0.847  0.489  0.180  1.0
  H  H12  1  0.691  0.175  0.855  1.0
  H  H13  1  0.484  0.309  0.855  1.0
  H  H14  1  0.825  0.516  0.855  1.0
  H  H15  1  0.084  0.449  0.689  1.0
  H  H16  1  0.365  0.916  0.689  1.0
  H  H17  1  0.551  0.635  0.689  1.0
  H  H18  1  0.242  0.018  0.292  1.0
  H  H19  1  0.775  0.758  0.292  1.0
  H  H20  1  0.982  0.225  0.292  1.0
  H  H21  1  0.301  0.483  0.849  1.0
  H  H22  1  0.181  0.699  0.849  1.0
  H  H23  1  0.517  0.819  0.849  1.0
  H  H24  1  0.031  0.849  0.131  1.0
  H  H25  1  0.818  0.969  0.131  1.0
  H  H26  1  0.151  0.182  0.131  1.0
  H  H27  1  0.319  0.490  0.528  1.0
  H  H28  1  0.170  0.681  0.528  1.0
  H  H29  1  0.510  0.830  0.528  1.0
  H  H30  1  0.999  0.827  0.453  1.0
  H  H31  1  0.828  0.001  0.453  1.0
  H  H32  1  0.173  0.172  0.453  1.0
[/CIF]
.