The material described by KLuH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. K(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Lu(1), and one C(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Lu(1) and one C(1) atom. In the third O site, O(1) is bonded in a water-like geometry to one K(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_KLuH8(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.087
_cell_length_b   9.242
_cell_length_c   9.242
_cell_angle_alpha   76.014
_cell_angle_beta   60.553
_cell_angle_gamma   60.553
_symmetry_Int_Tables_number   1
_cell_volume   588.536
_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
  K  K0  1  0.375  0.750  0.750  1.0
  K  K1  1  0.625  0.250  0.250  1.0
  Lu  Lu2  1  0.875  0.750  0.750  1.0
  Lu  Lu3  1  0.125  0.250  0.250  1.0
  H  H4  1  0.456  0.397  0.913  1.0
  H  H5  1  0.265  0.103  0.587  1.0
  H  H6  1  0.868  0.087  0.897  1.0
  H  H7  1  0.352  0.413  0.603  1.0
  H  H8  1  0.544  0.603  0.087  1.0
  H  H9  1  0.735  0.897  0.413  1.0
  H  H10  1  0.132  0.913  0.103  1.0
  H  H11  1  0.648  0.587  0.397  1.0
  H  H12  1  0.674  0.340  0.826  1.0
  H  H13  1  0.340  0.160  0.674  1.0
  H  H14  1  1.000  0.174  0.840  1.0
  H  H15  1  0.514  0.326  0.660  1.0
  H  H16  1  0.326  0.660  0.174  1.0
  H  H17  1  0.660  0.840  0.326  1.0
  H  H18  1  0.000  0.826  0.160  1.0
  H  H19  1  0.486  0.674  0.340  1.0
  C  C20  1  0.074  0.980  0.528  1.0
  C  C21  1  0.083  0.520  0.972  1.0
  C  C22  1  0.103  0.472  0.480  1.0
  C  C23  1  0.555  0.028  0.020  1.0
  C  C24  1  0.926  0.020  0.472  1.0
  C  C25  1  0.917  0.480  0.028  1.0
  C  C26  1  0.897  0.528  0.520  1.0
  C  C27  1  0.445  0.972  0.980  1.0
  O  O28  1  0.560  0.399  0.806  1.0
  O  O29  1  0.265  0.101  0.694  1.0
  O  O30  1  0.867  0.194  0.899  1.0
  O  O31  1  0.459  0.306  0.601  1.0
  O  O32  1  0.440  0.601  0.194  1.0
  O  O33  1  0.735  0.899  0.306  1.0
  O  O34  1  0.133  0.806  0.101  1.0
  O  O35  1  0.541  0.694  0.399  1.0
  O  O36  1  0.084  0.874  0.643  1.0
  O  O37  1  0.101  0.626  0.857  1.0
  O  O38  1  0.227  0.357  0.374  1.0
  O  O39  1  0.458  0.143  0.126  1.0
  O  O40  1  0.916  0.126  0.357  1.0
  O  O41  1  0.899  0.374  0.143  1.0
  O  O42  1  0.773  0.643  0.626  1.0
  O  O43  1  0.542  0.857  0.874  1.0
  O  O44  1  0.174  0.060  0.455  1.0
  O  O45  1  0.188  0.440  0.045  1.0
  O  O46  1  0.129  0.545  0.560  1.0
  O  O47  1  0.734  0.955  0.940  1.0
  O  O48  1  0.826  0.940  0.545  1.0
  O  O49  1  0.812  0.560  0.955  1.0
  O  O50  1  0.871  0.455  0.440  1.0
  O  O51  1  0.266  0.045  0.060  1.0
[/CIF]
.
The material described by KLuH8(CO3)4 crystallizes in the tetragonal I4_1/a space group. K(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. C(1) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Lu(1), and one C(1) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Lu(1) and one C(1) atom. In the third O site, O(1) is bonded in a water-like geometry to one K(1), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_KLuH8(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.087
_cell_length_b   9.242
_cell_length_c   9.242
_cell_angle_alpha   76.014
_cell_angle_beta   60.553
_cell_angle_gamma   60.553
_symmetry_Int_Tables_number   1
_cell_volume   588.536
_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
  K  K0  1  0.375  0.750  0.750  1.0
  K  K1  1  0.625  0.250  0.250  1.0
  Lu  Lu2  1  0.875  0.750  0.750  1.0
  Lu  Lu3  1  0.125  0.250  0.250  1.0
  H  H4  1  0.456  0.397  0.913  1.0
  H  H5  1  0.265  0.103  0.587  1.0
  H  H6  1  0.868  0.087  0.897  1.0
  H  H7  1  0.352  0.413  0.603  1.0
  H  H8  1  0.544  0.603  0.087  1.0
  H  H9  1  0.735  0.897  0.413  1.0
  H  H10  1  0.132  0.913  0.103  1.0
  H  H11  1  0.648  0.587  0.397  1.0
  H  H12  1  0.674  0.340  0.826  1.0
  H  H13  1  0.340  0.160  0.674  1.0
  H  H14  1  1.000  0.174  0.840  1.0
  H  H15  1  0.514  0.326  0.660  1.0
  H  H16  1  0.326  0.660  0.174  1.0
  H  H17  1  0.660  0.840  0.326  1.0
  H  H18  1  0.000  0.826  0.160  1.0
  H  H19  1  0.486  0.674  0.340  1.0
  C  C20  1  0.074  0.980  0.528  1.0
  C  C21  1  0.083  0.520  0.972  1.0
  C  C22  1  0.103  0.472  0.480  1.0
  C  C23  1  0.555  0.028  0.020  1.0
  C  C24  1  0.926  0.020  0.472  1.0
  C  C25  1  0.917  0.480  0.028  1.0
  C  C26  1  0.897  0.528  0.520  1.0
  C  C27  1  0.445  0.972  0.980  1.0
  O  O28  1  0.560  0.399  0.806  1.0
  O  O29  1  0.265  0.101  0.694  1.0
  O  O30  1  0.867  0.194  0.899  1.0
  O  O31  1  0.459  0.306  0.601  1.0
  O  O32  1  0.440  0.601  0.194  1.0
  O  O33  1  0.735  0.899  0.306  1.0
  O  O34  1  0.133  0.806  0.101  1.0
  O  O35  1  0.541  0.694  0.399  1.0
  O  O36  1  0.084  0.874  0.643  1.0
  O  O37  1  0.101  0.626  0.857  1.0
  O  O38  1  0.227  0.357  0.374  1.0
  O  O39  1  0.458  0.143  0.126  1.0
  O  O40  1  0.916  0.126  0.357  1.0
  O  O41  1  0.899  0.374  0.143  1.0
  O  O42  1  0.773  0.643  0.626  1.0
  O  O43  1  0.542  0.857  0.874  1.0
  O  O44  1  0.174  0.060  0.455  1.0
  O  O45  1  0.188  0.440  0.045  1.0
  O  O46  1  0.129  0.545  0.560  1.0
  O  O47  1  0.734  0.955  0.940  1.0
  O  O48  1  0.826  0.940  0.545  1.0
  O  O49  1  0.812  0.560  0.955  1.0
  O  O50  1  0.871  0.455  0.440  1.0
  O  O51  1  0.266  0.045  0.060  1.0
[/CIF]
.