data_K3ReH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3ReH6
_chemical_formula_sum   'K3 Re1 H6'
_cell_volume   162.04
_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
  K  K0  1  0.16  0.16  0.16  1.0
  K  K1  1  0.49  0.49  0.49  1.0
  K  K2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.33  0.33  0.33  1.0
  H  H4  1  0.33  0.33  0.54  1.0
  H  H5  1  0.33  0.11  0.33  1.0
  H  H6  1  0.11  0.33  0.33  1.0
  H  H7  1  0.33  0.33  0.11  1.0
  H  H8  1  0.33  0.54  0.33  1.0
  H  H9  1  0.54  0.33  0.33  1.0

data_K3ReH6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   14.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K3ReH6
_chemical_formula_sum   'K9 Re3 H18'
_cell_volume   486.13
_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
  K  K0  3  0.0  0.0  0.0  1.0
  K  K1  3  0.0  0.0  0.51  1.0
  K  K2  3  0.0  0.0  0.84  1.0
  Re  Re3  3  0.0  0.0  0.67  1.0
  H  H4  9  0.07  0.14  0.6  1.0
  H  H5  9  0.14  0.07  0.74  1.0

K K K Re H H H H H H
K3ReH6 crystallizes in the trigonal R3m space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one K(3) and three equivalent H(2) atoms. The K(1)-K(3) bond length is 2.45 Å. All K(1)-H(2) bond lengths are 1.58 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to three equivalent H(1) atoms. All K(2)-H(1) bond lengths are 1.58 Å. In the third K site, K(3) is bonded in a distorted tetrahedral geometry to one K(1) and three equivalent H(1) atoms. All K(3)-H(1) bond lengths are 2.94 Å. Re(1) is bonded in a hexagonal planar geometry to three equivalent H(1) and three equivalent H(2) atoms. All Re(1)-H(1) bond lengths are 1.31 Å. All Re(1)-H(2) bond lengths are 1.31 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one K(2), one K(3), and one Re(1) atom. In the second H site, H(2) is bonded in a distorted bent 120 degrees geometry to one K(1) and one Re(1) atom.