# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 1987587'
loop_
_audit_author_name
_audit_author_address
'Zhao Dan'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hf K2 O12 P3 Tb'
_chemical_formula_weight         700.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.3003(11)
_cell_length_b                   10.3003(11)
_cell_length_c                   10.3003(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1092.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.258
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    17.174
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.232
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7333
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         28.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             911
_reflns_number_gt                819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+7.1292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         911
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.8194(4) 0.8194(4) -0.1806(4) 0.0349(15) Uani 1 3 d S T P . .
K2 K 1.0464(4) 1.0464(4) 0.0464(4) 0.0436(19) Uani 1 3 d S T P . .
Hf1 Hf 0.66680(6) 0.83320(6) 0.16680(6) 0.0141(3) Uani 0.4 3 d S T P . .
Tb1 Tb 0.66680(6) 0.83320(6) 0.16680(6) 0.0141(3) Uani 0.6 3 d S T P . .
Hf2 Hf 0.89824(6) 1.39824(6) 0.10176(6) 0.0146(3) Uani 0.6 3 d S T P . .
Tb2 Tb 0.89824(6) 1.39824(6) 0.10176(6) 0.0146(3) Uani 0.4 3 d S T P . .
P1 P 0.7146(4) 1.1260(4) -0.0141(4) 0.0162(8) Uani 1 1 d . . . . .
O1 O 0.5750(11) 1.1689(12) -0.0152(13) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.7974(13) 1.2296(13) 0.0465(14) 0.047(4) Uani 1 1 d . . . . .
O3 O 0.7611(12) 1.0985(14) -0.1504(12) 0.044(3) Uani 1 1 d . . . . .
O4 O 0.7284(13) 1.0070(13) 0.0680(14) 0.048(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.953(14) 2_654 ?
K1 O3 2.953(14) 3_564 ?
K1 O3 2.953(14) . ?
K1 O2 3.099(15) 6_755 ?
K1 O2 3.099(15) 10_674 ?
K1 O2 3.099(15) 5_566 ?
K1 O4 3.185(17) 10_674 ?
K1 O4 3.185(17) 5_566 ?
K1 O4 3.185(17) 6_755 ?
K1 O4 3.342(17) . ?
K1 O4 3.342(17) 3_564 ?
K1 O4 3.342(17) 2_654 ?
K2 O1 2.966(13) 8_656 ?
K2 O1 2.966(13) 4_764 ?
K2 O1 2.966(13) 11_575 ?
K2 O2 3.184(16) . ?
K2 O2 3.184(16) 3_564 ?
K2 O2 3.184(16) 2_654 ?
K2 O4 3.307(14) 2_654 ?
K2 O4 3.307(14) 3_564 ?
K2 O4 3.307(14) . ?
K2 P1 3.569(6) . ?
K2 P1 3.569(6) 3_564 ?
K2 P1 3.569(6) 2_654 ?
Hf1 O3 2.143(13) 10_675 ?
Hf1 O3 2.143(13) 9_456 ?
Hf1 O3 2.143(13) 2_654 ?
Hf1 O4 2.155(12) . ?
Hf1 O4 2.155(12) 5_566 ?
Hf1 O4 2.155(12) 4_664 ?
Hf2 O2 2.103(11) 8_656 ?
Hf2 O2 2.103(11) 9_466 ?
Hf2 O2 2.103(11) . ?
Hf2 O1 2.142(11) 2_664 ?
Hf2 O1 2.142(11) 6_765 ?
Hf2 O1 2.142(12) 11_575 ?
P1 O4 1.496(12) . ?
P1 O2 1.502(12) . ?
P1 O1 1.504(11) . ?
P1 O3 1.510(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O3 96.7(4) 2_654 3_564 ?
O3 K1 O3 96.7(4) 2_654 . ?
O3 K1 O3 96.7(4) 3_564 . ?
O3 K1 O2 102.1(3) 2_654 6_755 ?
O3 K1 O2 100.1(4) 3_564 6_755 ?
O3 K1 O2 153.0(4) . 6_755 ?
O3 K1 O2 153.0(4) 2_654 10_674 ?
O3 K1 O2 102.1(3) 3_564 10_674 ?
O3 K1 O2 100.1(4) . 10_674 ?
O2 K1 O2 55.7(4) 6_755 10_674 ?
O3 K1 O2 100.1(4) 2_654 5_566 ?
O3 K1 O2 153.0(4) 3_564 5_566 ?
O3 K1 O2 102.1(3) . 5_566 ?
O2 K1 O2 55.7(4) 6_755 5_566 ?
O2 K1 O2 55.7(4) 10_674 5_566 ?
O3 K1 O4 157.2(3) 2_654 10_674 ?
O3 K1 O4 85.8(3) 3_564 10_674 ?
O3 K1 O4 60.5(3) . 10_674 ?
O2 K1 O4 99.7(3) 6_755 10_674 ?
O2 K1 O4 45.1(3) 10_674 10_674 ?
O2 K1 O4 86.9(4) 5_566 10_674 ?
O3 K1 O4 60.5(3) 2_654 5_566 ?
O3 K1 O4 157.2(3) 3_564 5_566 ?
O3 K1 O4 85.8(3) . 5_566 ?
O2 K1 O4 86.9(4) 6_755 5_566 ?
O2 K1 O4 99.7(3) 10_674 5_566 ?
O2 K1 O4 45.1(3) 5_566 5_566 ?
O4 K1 O4 114.68(19) 10_674 5_566 ?
O3 K1 O4 85.8(3) 2_654 6_755 ?
O3 K1 O4 60.5(3) 3_564 6_755 ?
O3 K1 O4 157.2(4) . 6_755 ?
O2 K1 O4 45.1(3) 6_755 6_755 ?
O2 K1 O4 86.9(4) 10_674 6_755 ?
O2 K1 O4 99.7(3) 5_566 6_755 ?
O4 K1 O4 114.68(19) 10_674 6_755 ?
O4 K1 O4 114.68(19) 5_566 6_755 ?
O3 K1 O4 53.2(3) 2_654 . ?
O3 K1 O4 111.6(4) 3_564 . ?
O3 K1 O4 45.5(3) . . ?
O2 K1 O4 140.9(4) 6_755 . ?
O2 K1 O4 132.9(4) 10_674 . ?
O2 K1 O4 95.4(3) 5_566 . ?
O4 K1 O4 104.77(7) 10_674 . ?
O4 K1 O4 55.3(4) 5_566 . ?
O4 K1 O4 138.2(3) 6_755 . ?
O3 K1 O4 111.6(4) 2_654 3_564 ?
O3 K1 O4 45.5(3) 3_564 3_564 ?
O3 K1 O4 53.2(3) . 3_564 ?
O2 K1 O4 132.9(4) 6_755 3_564 ?
O2 K1 O4 95.4(3) 10_674 3_564 ?
O2 K1 O4 140.9(4) 5_566 3_564 ?
O4 K1 O4 55.3(4) 10_674 3_564 ?
O4 K1 O4 138.2(3) 5_566 3_564 ?
O4 K1 O4 104.77(7) 6_755 3_564 ?
O4 K1 O4 86.2(4) . 3_564 ?
O3 K1 O4 45.5(3) 2_654 2_654 ?
O3 K1 O4 53.2(3) 3_564 2_654 ?
O3 K1 O4 111.6(4) . 2_654 ?
O2 K1 O4 95.4(3) 6_755 2_654 ?
O2 K1 O4 140.9(4) 10_674 2_654 ?
O2 K1 O4 132.9(4) 5_566 2_654 ?
O4 K1 O4 138.2(3) 10_674 2_654 ?
O4 K1 O4 104.77(7) 5_566 2_654 ?
O4 K1 O4 55.3(4) 6_755 2_654 ?
O4 K1 O4 86.2(4) . 2_654 ?
O4 K1 O4 86.2(4) 3_564 2_654 ?
O1 K2 O1 91.1(4) 8_656 4_764 ?
O1 K2 O1 91.1(4) 8_656 11_575 ?
O1 K2 O1 91.1(4) 4_764 11_575 ?
O1 K2 O2 81.6(4) 8_656 . ?
O1 K2 O2 149.4(4) 4_764 . ?
O1 K2 O2 59.6(3) 11_575 . ?
O1 K2 O2 149.4(4) 8_656 3_564 ?
O1 K2 O2 59.6(3) 4_764 3_564 ?
O1 K2 O2 81.6(4) 11_575 3_564 ?
O2 K2 O2 118.52(10) . 3_564 ?
O1 K2 O2 59.6(3) 8_656 2_654 ?
O1 K2 O2 81.6(4) 4_764 2_654 ?
O1 K2 O2 149.4(4) 11_575 2_654 ?
O2 K2 O2 118.52(10) . 2_654 ?
O2 K2 O2 118.52(10) 3_564 2_654 ?
O1 K2 O4 103.1(3) 8_656 2_654 ?
O1 K2 O4 80.7(4) 4_764 2_654 ?
O1 K2 O4 163.6(3) 11_575 2_654 ?
O2 K2 O4 129.9(4) . 2_654 ?
O2 K2 O4 82.0(3) 3_564 2_654 ?
O2 K2 O4 43.5(3) 2_654 2_654 ?
O1 K2 O4 163.6(3) 8_656 3_564 ?
O1 K2 O4 103.1(3) 4_764 3_564 ?
O1 K2 O4 80.7(4) 11_575 3_564 ?
O2 K2 O4 82.0(3) . 3_564 ?
O2 K2 O4 43.5(3) 3_564 3_564 ?
O2 K2 O4 129.9(4) 2_654 3_564 ?
O4 K2 O4 87.3(5) 2_654 3_564 ?
O1 K2 O4 80.7(4) 8_656 . ?
O1 K2 O4 163.6(3) 4_764 . ?
O1 K2 O4 103.1(3) 11_575 . ?
O2 K2 O4 43.5(3) . . ?
O2 K2 O4 129.9(4) 3_564 . ?
O2 K2 O4 82.0(3) 2_654 . ?
O4 K2 O4 87.3(5) 2_654 . ?
O4 K2 O4 87.3(5) 3_564 . ?
O1 K2 P1 92.7(3) 8_656 . ?
O1 K2 P1 171.6(3) 4_764 . ?
O1 K2 P1 81.3(2) 11_575 . ?
O2 K2 P1 24.9(2) . . ?
O2 K2 P1 115.3(3) 3_564 . ?
O2 K2 P1 106.8(3) 2_654 . ?
O4 K2 P1 105.7(4) 2_654 . ?
O4 K2 P1 72.2(3) 3_564 . ?
O4 K2 P1 24.8(2) . . ?
O1 K2 P1 171.6(3) 8_656 3_564 ?
O1 K2 P1 81.3(2) 4_764 3_564 ?
O1 K2 P1 92.7(3) 11_575 3_564 ?
O2 K2 P1 106.8(3) . 3_564 ?
O2 K2 P1 24.9(2) 3_564 3_564 ?
O2 K2 P1 115.3(3) 2_654 3_564 ?
O4 K2 P1 72.2(3) 2_654 3_564 ?
O4 K2 P1 24.8(2) 3_564 3_564 ?
O4 K2 P1 105.7(4) . 3_564 ?
P1 K2 P1 95.33(17) . 3_564 ?
O1 K2 P1 81.3(2) 8_656 2_654 ?
O1 K2 P1 92.7(3) 4_764 2_654 ?
O1 K2 P1 171.6(3) 11_575 2_654 ?
O2 K2 P1 115.3(3) . 2_654 ?
O2 K2 P1 106.8(3) 3_564 2_654 ?
O2 K2 P1 24.9(2) 2_654 2_654 ?
O4 K2 P1 24.8(2) 2_654 2_654 ?
O4 K2 P1 105.7(4) 3_564 2_654 ?
O4 K2 P1 72.2(3) . 2_654 ?
P1 K2 P1 95.33(17) . 2_654 ?
P1 K2 P1 95.33(17) 3_564 2_654 ?
O3 Hf1 O3 95.6(5) 10_675 9_456 ?
O3 Hf1 O3 95.6(5) 10_675 2_654 ?
O3 Hf1 O3 95.6(5) 9_456 2_654 ?
O3 Hf1 O4 92.3(6) 10_675 . ?
O3 Hf1 O4 172.1(5) 9_456 . ?
O3 Hf1 O4 82.8(5) 2_654 . ?
O3 Hf1 O4 172.1(5) 10_675 5_566 ?
O3 Hf1 O4 82.8(5) 9_456 5_566 ?
O3 Hf1 O4 92.3(6) 2_654 5_566 ?
O4 Hf1 O4 89.5(5) . 5_566 ?
O3 Hf1 O4 82.8(5) 10_675 4_664 ?
O3 Hf1 O4 92.3(6) 9_456 4_664 ?
O3 Hf1 O4 172.1(5) 2_654 4_664 ?
O4 Hf1 O4 89.5(5) . 4_664 ?
O4 Hf1 O4 89.5(5) 5_566 4_664 ?
O3 Hf1 K1 48.2(4) 10_675 4_664 ?
O3 Hf1 K1 132.6(4) 9_456 4_664 ?
O3 Hf1 K1 114.7(4) 2_654 4_664 ?
O4 Hf1 K1 54.5(5) . 4_664 ?
O4 Hf1 K1 128.4(3) 5_566 4_664 ?
O4 Hf1 K1 58.6(5) 4_664 4_664 ?
O3 Hf1 K1 114.7(4) 10_675 5_566 ?
O3 Hf1 K1 48.2(4) 9_456 5_566 ?
O3 Hf1 K1 132.6(4) 2_654 5_566 ?
O4 Hf1 K1 128.4(3) . 5_566 ?
O4 Hf1 K1 58.6(5) 5_566 5_566 ?
O4 Hf1 K1 54.5(5) 4_664 5_566 ?
K1 Hf1 K1 112.73(3) 4_664 5_566 ?
O3 Hf1 K1 132.6(4) 10_675 . ?
O3 Hf1 K1 114.7(4) 9_456 . ?
O3 Hf1 K1 48.2(4) 2_654 . ?
O4 Hf1 K1 58.6(4) . . ?
O4 Hf1 K1 54.5(5) 5_566 . ?
O4 Hf1 K1 128.4(3) 4_664 . ?
K1 Hf1 K1 112.73(3) 4_664 . ?
K1 Hf1 K1 112.73(3) 5_566 . ?
O2 Hf2 O2 87.1(6) 8_656 9_466 ?
O2 Hf2 O2 87.1(6) 8_656 . ?
O2 Hf2 O2 87.1(6) 9_466 . ?
O2 Hf2 O1 92.3(5) 8_656 2_664 ?
O2 Hf2 O1 87.4(5) 9_466 2_664 ?
O2 Hf2 O1 174.5(5) . 2_664 ?
O2 Hf2 O1 174.5(5) 8_656 6_765 ?
O2 Hf2 O1 92.3(5) 9_466 6_765 ?
O2 Hf2 O1 87.4(5) . 6_765 ?
O1 Hf2 O1 93.1(5) 2_664 6_765 ?
O2 Hf2 O1 87.4(5) 8_656 11_575 ?
O2 Hf2 O1 174.5(5) 9_466 11_575 ?
O2 Hf2 O1 92.3(5) . 11_575 ?
O1 Hf2 O1 93.1(5) 2_664 11_575 ?
O1 Hf2 O1 93.1(5) 6_765 11_575 ?
O2 Hf2 K1 52.7(4) 8_656 4_664 ?
O2 Hf2 K1 52.7(4) 9_466 4_664 ?
O2 Hf2 K1 52.7(4) . 4_664 ?
O1 Hf2 K1 123.0(3) 2_664 4_664 ?
O1 Hf2 K1 123.0(3) 6_765 4_664 ?
O1 Hf2 K1 123.0(3) 11_575 4_664 ?
O2 Hf2 K2 64.2(4) 8_656 . ?
O2 Hf2 K2 129.4(4) 9_466 . ?
O2 Hf2 K2 52.9(4) . . ?
O1 Hf2 K2 131.4(4) 2_664 . ?
O1 Hf2 K2 112.4(4) 6_765 . ?
O1 Hf2 K2 47.1(3) 11_575 . ?
K1 Hf2 K2 77.17(3) 4_664 . ?
O2 Hf2 K2 52.9(4) 8_656 6_766 ?
O2 Hf2 K2 64.2(4) 9_466 6_766 ?
O2 Hf2 K2 129.4(4) . 6_766 ?
O1 Hf2 K2 47.1(3) 2_664 6_766 ?
O1 Hf2 K2 131.4(4) 6_765 6_766 ?
O1 Hf2 K2 112.4(4) 11_575 6_766 ?
K1 Hf2 K2 77.17(3) 4_664 6_766 ?
K2 Hf2 K2 115.22(2) . 6_766 ?
O2 Hf2 K2 129.4(4) 8_656 5_576 ?
O2 Hf2 K2 52.9(4) 9_466 5_576 ?
O2 Hf2 K2 64.2(4) . 5_576 ?
O1 Hf2 K2 112.4(4) 2_664 5_576 ?
O1 Hf2 K2 47.1(3) 6_765 5_576 ?
O1 Hf2 K2 131.4(4) 11_575 5_576 ?
K1 Hf2 K2 77.17(3) 4_664 5_576 ?
K2 Hf2 K2 115.22(2) . 5_576 ?
K2 Hf2 K2 115.22(2) 6_766 5_576 ?
O4 P1 O2 107.0(8) . . ?
O4 P1 O1 109.6(8) . . ?
O2 P1 O1 109.7(8) . . ?
O4 P1 O3 110.0(8) . . ?
O2 P1 O3 109.9(8) . . ?
O1 P1 O3 110.6(8) . . ?
O4 P1 K1 65.5(6) . 4_664 ?
O2 P1 K1 62.3(6) . 4_664 ?
O1 P1 K1 82.2(5) . 4_664 ?
O3 P1 K1 167.1(5) . 4_664 ?
O4 P1 K2 67.8(5) . . ?
O2 P1 K2 63.1(6) . . ?
O1 P1 K2 169.7(6) . . ?
O3 P1 K2 79.4(5) . . ?
K1 P1 K2 87.78(12) 4_664 . ?
O4 P1 K1 62.7(7) . . ?
O2 P1 K1 128.6(6) . . ?
O1 P1 K1 121.2(5) . . ?
O3 P1 K1 47.6(6) . . ?
K1 P1 K1 127.79(13) 4_664 . ?
K2 P1 K1 67.10(15) . . ?
O4 P1 K2 145.0(7) . 5_576 ?
O2 P1 K2 70.4(6) . 5_576 ?
O1 P1 K2 45.9(5) . 5_576 ?
O3 P1 K2 103.3(6) . 5_576 ?
K1 P1 K2 84.13(12) 4_664 5_576 ?
K2 P1 K2 130.88(15) . 5_576 ?
K1 P1 K2 146.82(14) . 5_576 ?
P1 O1 Hf2 136.1(7) . 3_464 ?
P1 O1 K2 112.7(6) . 5_576 ?
Hf2 O1 K2 100.9(4) 3_464 5_576 ?
P1 O2 Hf2 168.5(10) . . ?
P1 O2 K1 92.3(6) . 4_664 ?
Hf2 O2 K1 94.6(5) . 4_664 ?
P1 O2 K2 92.1(7) . . ?
Hf2 O2 K2 95.3(5) . . ?
K1 O2 K2 102.5(4) 4_664 . ?
P1 O3 Hf1 149.9(9) . 3_564 ?
P1 O3 K1 110.2(7) . . ?
Hf1 O3 K1 99.0(4) 3_564 . ?
P1 O4 Hf1 156.9(8) . . ?
P1 O4 K1 89.1(7) . 4_664 ?
Hf1 O4 K1 92.1(5) . 4_664 ?
P1 O4 K2 87.5(6) . . ?
Hf1 O4 K2 115.2(5) . . ?
K1 O4 K2 98.0(4) 4_664 . ?
P1 O4 K1 93.8(7) . . ?
Hf1 O4 K1 87.9(5) . . ?
K1 O4 K1 172.3(5) 4_664 . ?
K2 O4 K1 75.0(4) . . ?

_refine_diff_density_max         1.169
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.229

