 
data_shelx
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Al1.95 H2 K O12 Si4 Ti0.05' 
_chemical_formula_weight          400.48

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0056   0.0036
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0406   0.0313
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0522   0.0431
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.1399   0.1562
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ti'  'Ti'   0.2060   0.2830
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_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'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    5.18750(10)
_cell_length_b                    9.0047(2)
_cell_length_c                    20.0217(5)
_cell_angle_alpha                 90
_cell_angle_beta                  95.7520(10)
_cell_angle_gamma                 90
_cell_volume                      930.54(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8920
_cell_measurement_theta_min       6.456
_cell_measurement_theta_max       47.226
 
_exptl_crystal_description        platelet
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.859          
_exptl_crystal_F_000              798
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.709
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_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       293(2)
_diffrn_radiation_wavelength      0.56086
_diffrn_radiation_type            AgK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker D8 Venture, Photon II area detector'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             8025
_diffrn_reflns_av_unetI/netI      0.0485
_diffrn_reflns_av_R_equivalents   0.0567
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.571
_diffrn_reflns_theta_max          23.616
_diffrn_reflns_theta_full         19.665
_diffrn_measured_fraction_theta_max   0.982
_diffrn_measured_fraction_theta_full  0.969
_diffrn_reflns_Laue_measured_fraction_max    0.982
_diffrn_reflns_Laue_measured_fraction_full   0.969
_diffrn_reflns_point_group_measured_fraction_max   0.982
_diffrn_reflns_point_group_measured_fraction_full  0.969
_reflns_number_total              1405
_reflns_number_gt                 1329
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.1689P)²+1.8541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1405
_refine_ls_number_parameters      97
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0793
_refine_ls_R_factor_gt            0.0781
_refine_ls_wR_factor_ref          0.2220
_refine_ls_wR_factor_gt           0.2197
_refine_ls_goodness_of_fit_ref    1.140
_refine_ls_restrained_S_all       1.140
_refine_ls_shift/su_max           0.001
_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
K001 K 0.5000 0.59816(13) 0.7500 0.0213(5) Uani 0.939(8) 2 d S T P . .
Si03 Si 0.45180(15) 0.25835(9) 0.63559(4) 0.0074(3) Uani 1 1 d . . . . .
Si04 Si 0.96505(14) 0.42960(10) 0.63555(4) 0.0073(3) Uani 1 1 d . . . . .
Al02 Al 0.25007(15) 0.41652(9) 0.49999(4) 0.0075(5) Uani 0.905(15) 1 d . . P . .
Ti02 Ti 0.25007(15) 0.41652(9) 0.49999(4) 0.0075(5) Uani 0.095(15) 1 d . . P . .
O006 O 0.3859(4) 0.2517(2) 0.55338(11) 0.0093(5) Uani 1 1 d . . . . .
O007 O 0.9615(4) 0.4432(2) 0.55361(11) 0.0095(5) Uani 1 1 d . . . . .
O008 O 0.9182(5) 0.5931(2) 0.66879(12) 0.0140(5) Uani 1 1 d . . . . .
O009 O 0.2491(4) 0.3699(3) 0.66894(11) 0.0137(5) Uani 1 1 d . . . . .
O00A O 0.7493(4) 0.3112(3) 0.65767(12) 0.0157(5) Uani 1 1 d . . . . .
OH05 O 0.4570(4) 0.5617(3) 0.55037(11) 0.0106(5) Uani 1 1 d . . . . .
M1 Al 0.2500 0.7500 0.5000 0.018(10) Uiso 0.064(13) 2 d S . P . .
H13 H 0.375(13) 0.636(8) 0.554(4) 0.05(2) Uiso 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
K001 O008 2.839(3) 2_656 ?
K001 O008 2.839(3) . ?
K001 O009 2.851(2) . ?
K001 O009 2.851(2) 2_656 ?
K001 O00A 2.882(2) 4_656 ?
K001 O00A 2.882(2) 3_455 ?
K001 O009 3.273(3) 4_556 ?
K001 O009 3.273(3) 3 ?
K001 O008 3.282(2) 1_455 ?
K001 O008 3.282(2) 2_756 ?
K001 Si03 3.7279(9) 3 ?
K001 Si03 3.7279(9) 4_556 ?
Si03 O00A 1.633(2) . ?
Si03 O009 1.643(2) . ?
Si03 O008 1.646(2) 3_445 ?
Si03 O006 1.648(2) . ?
Si03 K001 3.7279(9) 3_445 ?
Si03 K001 3.7563(9) 3_545 ?
Si04 O00A 1.638(2) . ?
Si04 O008 1.644(2) . ?
Si04 O007 1.643(2) . ?
Si04 O009 1.646(2) 1_655 ?
Si04 K001 3.7391(9) 1_655 ?
Si04 K001 3.7560(12) 3_545 ?
Al02 OH05 1.914(2) . ?
Al02 OH05 1.916(3) 5_666 ?
Al02 O006 1.921(2) . ?
Al02 O007 1.927(2) 5_666 ?
Al02 O007 1.943(2) 1_455 ?
Al02 O006 1.945(2) 7_556 ?
Al02 M1 2.9956(8) 3_545 ?
Al02 M1 2.9963(8) 3_445 ?
Al02 Ti02 2.9973(16) 5_666 ?
Al02 Al02 2.9973(16) 5_666 ?
Al02 Ti02 2.9987(16) 5_566 ?
Al02 Al02 2.9987(16) 5_566 ?
O006 Ti02 1.945(2) 7_556 ?
O006 Al02 1.945(2) 7_556 ?
O006 M1 2.262(2) 3_545 ?
O007 Ti02 1.928(2) 5_666 ?
O007 Al02 1.928(2) 5_666 ?
O007 Al02 1.943(2) 1_655 ?
O007 Ti02 1.943(2) 1_655 ?
O007 M1 2.269(2) 3_545 ?
O008 Si03 1.646(2) 3 ?
O008 K001 3.282(2) 1_655 ?
O009 Si04 1.646(2) 1_455 ?
O009 K001 3.273(3) 3_445 ?
O00A K001 2.882(2) 3_545 ?
OH05 Ti02 1.916(2) 5_666 ?
OH05 Al02 1.916(2) 5_666 ?
OH05 M1 2.197(2) . ?
OH05 H13 0.80(7) . ?
M1 OH05 2.197(2) 7_566 ?
M1 O006 2.262(2) 5_666 ?
M1 O006 2.262(2) 3_455 ?
M1 O007 2.269(2) 5_666 ?
M1 O007 2.269(2) 3_455 ?
M1 Al02 2.9956(8) 5_666 ?
M1 Ti02 2.9956(8) 3_455 ?
M1 Al02 2.9956(8) 3_455 ?
M1 Ti02 2.9956(8) 5_666 ?
M1 Al02 2.9963(8) 5_566 ?
M1 Ti02 2.9963(8) 3 ?
M1 H13 1.58(7) . ?
 
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
O008 K001 O008 178.16(10) 2_656 . ?
O008 K001 O009 89.03(7) 2_656 . ?
O008 K001 O009 89.65(7) . . ?
O008 K001 O009 89.65(7) 2_656 2_656 ?
O008 K001 O009 89.03(7) . 2_656 ?
O009 K001 O009 87.73(10) . 2_656 ?
O008 K001 O00A 87.99(7) 2_656 4_656 ?
O008 K001 O00A 93.24(7) . 4_656 ?
O009 K001 O00A 174.76(8) . 4_656 ?
O009 K001 O00A 87.94(7) 2_656 4_656 ?
O008 K001 O00A 93.24(7) 2_656 3_455 ?
O008 K001 O00A 87.99(7) . 3_455 ?
O009 K001 O00A 87.94(7) . 3_455 ?
O009 K001 O00A 174.76(8) 2_656 3_455 ?
O00A K001 O00A 96.53(10) 4_656 3_455 ?
O008 K001 O009 50.62(6) 2_656 4_556 ?
O008 K001 O009 131.18(7) . 4_556 ?
O009 K001 O009 129.86(2) . 4_556 ?
O009 K001 O009 115.92(7) 2_656 4_556 ?
O00A K001 O009 50.17(6) 4_656 4_556 ?
O00A K001 O009 69.22(7) 3_455 4_556 ?
O008 K001 O009 131.18(7) 2_656 3 ?
O008 K001 O009 50.62(6) . 3 ?
O009 K001 O009 115.92(7) . 3 ?
O009 K001 O009 129.86(2) 2_656 3 ?
O00A K001 O009 69.22(7) 4_656 3 ?
O00A K001 O009 50.17(6) 3_455 3 ?
O009 K001 O009 83.23(8) 4_556 3 ?
O008 K001 O008 64.27(8) 2_656 1_455 ?
O008 K001 O008 115.70(8) . 1_455 ?
O009 K001 O008 50.46(6) . 1_455 ?
O009 K001 O008 128.07(7) 2_656 1_455 ?
O00A K001 O008 131.32(7) 4_656 1_455 ?
O00A K001 O008 50.07(6) 3_455 1_455 ?
O009 K001 O008 82.35(6) 4_556 1_455 ?
O009 K001 O008 98.85(6) 3 1_455 ?
O008 K001 O008 115.70(8) 2_656 2_756 ?
O008 K001 O008 64.27(8) . 2_756 ?
O009 K001 O008 128.07(7) . 2_756 ?
O009 K001 O008 50.46(6) 2_656 2_756 ?
O00A K001 O008 50.07(6) 4_656 2_756 ?
O00A K001 O008 131.32(7) 3_455 2_756 ?
O009 K001 O008 98.85(6) 4_556 2_756 ?
O009 K001 O008 82.35(6) 3 2_756 ?
O008 K001 O008 178.41(8) 1_455 2_756 ?
O008 K001 Si03 157.18(6) 2_656 3 ?
O008 K001 Si03 24.59(4) . 3 ?
O009 K001 Si03 102.03(5) . 3 ?
O009 K001 Si03 110.45(5) 2_656 3 ?
O00A K001 Si03 82.27(6) 4_656 3 ?
O00A K001 Si03 67.62(5) 3_455 3 ?
O009 K001 Si03 108.62(5) 4_556 3 ?
O009 K001 Si03 26.13(4) 3 3 ?
O008 K001 Si03 107.73(5) 1_455 3 ?
O008 K001 Si03 72.91(5) 2_756 3 ?
O008 K001 Si03 24.59(5) 2_656 4_556 ?
O008 K001 Si03 157.18(6) . 4_556 ?
O009 K001 Si03 110.46(5) . 4_556 ?
O009 K001 Si03 102.03(5) 2_656 4_556 ?
O00A K001 Si03 67.62(5) 4_656 4_556 ?
O00A K001 Si03 82.27(5) 3_455 4_556 ?
O009 K001 Si03 26.13(4) 4_556 4_556 ?
O009 K001 Si03 108.62(5) 3 4_556 ?
O008 K001 Si03 72.91(5) 1_455 4_556 ?
O008 K001 Si03 107.73(5) 2_756 4_556 ?
Si03 K001 Si03 134.47(4) 3 4_556 ?
O00A Si03 O009 109.73(13) . . ?
O00A Si03 O008 106.85(13) . 3_445 ?
O009 Si03 O008 106.87(13) . 3_445 ?
O00A Si03 O006 112.14(13) . . ?
O009 Si03 O006 110.54(12) . . ?
O008 Si03 O006 110.52(11) 3_445 . ?
O00A Si03 K001 125.57(9) . 3_445 ?
O009 Si03 K001 61.28(9) . 3_445 ?
O008 Si03 K001 45.85(9) 3_445 3_445 ?
O006 Si03 K001 121.27(8) . 3_445 ?
O00A Si03 K001 46.35(9) . 3_545 ?
O009 Si03 K001 117.58(9) . 3_545 ?
O008 Si03 K001 60.72(9) 3_445 3_545 ?
O006 Si03 K001 131.58(9) . 3_545 ?
K001 Si03 K001 87.76(2) 3_445 3_545 ?
O00A Si03 K001 66.44(10) . . ?
O009 Si03 K001 43.29(8) . . ?
O008 Si03 K001 119.06(9) 3_445 . ?
O006 Si03 K001 128.56(8) . . ?
K001 Si03 K001 87.065(18) 3_445 . ?
K001 Si03 K001 86.662(18) 3_545 . ?
O00A Si04 O008 109.90(13) . . ?
O00A Si04 O007 112.26(12) . . ?
O008 Si04 O007 110.49(12) . . ?
O00A Si04 O009 106.59(12) . 1_655 ?
O008 Si04 O009 106.92(12) . 1_655 ?
O007 Si04 O009 110.48(12) . 1_655 ?
O00A Si04 K001 125.70(8) . 1_655 ?
O008 Si04 K001 61.26(9) . 1_655 ?
O007 Si04 K001 120.99(8) . 1_655 ?
O009 Si04 K001 45.95(8) 1_655 1_655 ?
O00A Si04 K001 46.42(8) . 3_545 ?
O008 Si04 K001 117.69(9) . 3_545 ?
O007 Si04 K001 131.56(8) . 3_545 ?
O009 Si04 K001 60.40(9) 1_655 3_545 ?
K001 Si04 K001 87.776(17) 1_655 3_545 ?
O00A Si04 K001 66.75(10) . . ?
O008 Si04 K001 43.16(9) . . ?
O007 Si04 K001 128.82(8) . . ?
O009 Si04 K001 118.78(9) 1_655 . ?
K001 Si04 K001 86.87(2) 1_655 . ?
K001 Si04 K001 86.808(18) 3_545 . ?
OH05 Al02 OH05 76.99(11) . 5_666 ?
OH05 Al02 O006 94.56(10) . . ?
OH05 Al02 O006 96.09(11) 5_666 . ?
OH05 Al02 O007 95.96(11) . 5_666 ?
OH05 Al02 O007 94.43(10) 5_666 5_666 ?
O006 Al02 O007 166.55(11) . 5_666 ?
OH05 Al02 O007 92.69(10) . 1_455 ?
OH05 Al02 O007 166.88(12) 5_666 1_455 ?
O006 Al02 O007 92.75(10) . 1_455 ?
O007 Al02 O007 78.42(10) 5_666 1_455 ?
OH05 Al02 O006 167.17(12) . 7_556 ?
OH05 Al02 O006 93.07(10) 5_666 7_556 ?
O006 Al02 O006 78.26(11) . 7_556 ?
O007 Al02 O006 92.84(10) 5_666 7_556 ?
O007 Al02 O006 98.22(10) 1_455 7_556 ?
OH05 Al02 M1 84.37(7) . 3_545 ?
OH05 Al02 M1 47.09(7) 5_666 3_545 ?
O006 Al02 M1 49.02(7) . 3_545 ?
O007 Al02 M1 140.59(8) 5_666 3_545 ?
O007 Al02 M1 140.99(7) 1_455 3_545 ?
O006 Al02 M1 82.90(8) 7_556 3_545 ?
OH05 Al02 M1 141.43(8) . 3_445 ?
OH05 Al02 M1 141.58(8) 5_666 3_445 ?
O006 Al02 M1 83.25(8) . 3_445 ?
O007 Al02 M1 83.30(7) 5_666 3_445 ?
O007 Al02 M1 49.21(7) 1_455 3_445 ?
O006 Al02 M1 49.01(7) 7_556 3_445 ?
M1 Al02 M1 119.94(3) 3_545 3_445 ?
OH05 Al02 Ti02 38.52(7) . 5_666 ?
OH05 Al02 Ti02 38.47(7) 5_666 5_666 ?
O006 Al02 Ti02 96.81(8) . 5_666 ?
O007 Al02 Ti02 96.64(8) 5_666 5_666 ?
O007 Al02 Ti02 130.73(8) 1_455 5_666 ?
O006 Al02 Ti02 131.05(9) 7_556 5_666 ?
M1 Al02 Ti02 60.14(3) 3_545 5_666 ?
M1 Al02 Ti02 179.92(6) 3_445 5_666 ?
OH05 Al02 Al02 38.52(7) . 5_666 ?
OH05 Al02 Al02 38.47(7) 5_666 5_666 ?
O006 Al02 Al02 96.81(8) . 5_666 ?
O007 Al02 Al02 96.64(8) 5_666 5_666 ?
O007 Al02 Al02 130.73(8) 1_455 5_666 ?
O006 Al02 Al02 131.05(9) 7_556 5_666 ?
M1 Al02 Al02 60.14(3) 3_545 5_666 ?
M1 Al02 Al02 179.92(6) 3_445 5_666 ?
Ti02 Al02 Al02 0.0 5_666 5_666 ?
OH05 Al02 Ti02 95.57(8) . 5_566 ?
OH05 Al02 Ti02 132.88(8) 5_666 5_566 ?
O006 Al02 Ti02 131.02(9) . 5_566 ?
O007 Al02 Ti02 39.39(7) 5_666 5_566 ?
O007 Al02 Ti02 39.03(7) 1_455 5_566 ?
O006 Al02 Ti02 97.15(8) 7_556 5_566 ?
M1 Al02 Ti02 179.94(6) 3_545 5_566 ?
M1 Al02 Ti02 60.12(3) 3_445 5_566 ?
Ti02 Al02 Ti02 119.80(6) 5_666 5_566 ?
Al02 Al02 Ti02 119.80(6) 5_666 5_566 ?
OH05 Al02 Al02 95.57(8) . 5_566 ?
OH05 Al02 Al02 132.88(8) 5_666 5_566 ?
O006 Al02 Al02 131.02(9) . 5_566 ?
O007 Al02 Al02 39.39(7) 5_666 5_566 ?
O007 Al02 Al02 39.03(7) 1_455 5_566 ?
O006 Al02 Al02 97.15(8) 7_556 5_566 ?
M1 Al02 Al02 179.94(6) 3_545 5_566 ?
M1 Al02 Al02 60.12(3) 3_445 5_566 ?
Ti02 Al02 Al02 119.8 5_666 5_566 ?
Al02 Al02 Al02 119.80(6) 5_666 5_566 ?
Ti02 Al02 Al02 0.0 5_566 5_566 ?
Si03 O006 Al02 123.72(12) . . ?
Si03 O006 Ti02 127.21(12) . 7_556 ?
Al02 O006 Ti02 101.7 . 7_556 ?
Si03 O006 Al02 127.21(12) . 7_556 ?
Al02 O006 Al02 101.74(11) . 7_556 ?
Ti02 O006 Al02 0.0 7_556 7_556 ?
Si03 O006 M1 111.87(12) . 3_545 ?
Al02 O006 M1 91.10(9) . 3_545 ?
Ti02 O006 M1 90.53(9) 7_556 3_545 ?
Al02 O006 M1 90.53(9) 7_556 3_545 ?
Si04 O007 Ti02 123.61(13) . 5_666 ?
Si04 O007 Al02 123.61(13) . 5_666 ?
Ti02 O007 Al02 0.0 5_666 5_666 ?
Si04 O007 Al02 127.61(12) . 1_655 ?
Ti02 O007 Al02 101.6 5_666 1_655 ?
Al02 O007 Al02 101.58(10) 5_666 1_655 ?
Si04 O007 Ti02 127.61(12) . 1_655 ?
Ti02 O007 Ti02 101.58(10) 5_666 1_655 ?
Al02 O007 Ti02 101.58(10) 5_666 1_655 ?
Al02 O007 Ti02 0.00(7) 1_655 1_655 ?
Si04 O007 M1 111.81(11) . 3_545 ?
Ti02 O007 M1 91.02(9) 5_666 3_545 ?
Al02 O007 M1 91.02(9) 5_666 3_545 ?
Al02 O007 M1 90.37(9) 1_655 3_545 ?
Ti02 O007 M1 90.37(9) 1_655 3_545 ?
Si04 O008 Si03 128.32(16) . 3 ?
Si04 O008 K001 113.51(11) . . ?
Si03 O008 K001 109.56(11) 3 . ?
Si04 O008 K001 92.69(10) . 1_655 ?
Si03 O008 K001 93.33(10) 3 1_655 ?
K001 O008 K001 115.70(8) . 1_655 ?
Si03 O009 Si04 128.16(15) . 1_455 ?
Si03 O009 K001 113.43(11) . . ?
Si04 O009 K001 109.54(11) 1_455 . ?
Si03 O009 K001 92.59(10) . 3_445 ?
Si04 O009 K001 93.66(10) 1_455 3_445 ?
K001 O009 K001 115.92(7) . 3_445 ?
Si03 O00A Si04 140.28(15) . . ?
Si03 O00A K001 109.44(11) . 3_545 ?
Si04 O00A K001 109.27(10) . 3_545 ?
Al02 OH05 Ti02 103.0 . 5_666 ?
Al02 OH05 Al02 103.02(11) . 5_666 ?
Ti02 OH05 Al02 0.0 5_666 5_666 ?
Al02 OH05 M1 93.59(10) . . ?
Ti02 OH05 M1 93.23(10) 5_666 . ?
Al02 OH05 M1 93.23(10) 5_666 . ?
Al02 OH05 H13 110(5) . . ?
Ti02 OH05 H13 115(5) 5_666 . ?
Al02 OH05 H13 115(5) 5_666 . ?
M1 OH05 H13 33(5) . . ?
OH05 M1 OH05 180.0 . 7_566 ?
OH05 M1 O006 79.56(8) . 5_666 ?
OH05 M1 O006 100.44(8) 7_566 5_666 ?
OH05 M1 O006 100.44(8) . 3_455 ?
OH05 M1 O006 79.56(8) 7_566 3_455 ?
O006 M1 O006 180.0 5_666 3_455 ?
OH05 M1 O007 79.41(9) . 5_666 ?
OH05 M1 O007 100.59(9) 7_566 5_666 ?
O006 M1 O007 99.12(8) 5_666 5_666 ?
O006 M1 O007 80.88(8) 3_455 5_666 ?
OH05 M1 O007 100.59(9) . 3_455 ?
OH05 M1 O007 79.41(9) 7_566 3_455 ?
O006 M1 O007 80.88(8) 5_666 3_455 ?
O006 M1 O007 99.12(8) 3_455 3_455 ?
O007 M1 O007 180.00(7) 5_666 3_455 ?
OH05 M1 Al02 39.68(6) . 5_666 ?
OH05 M1 Al02 140.31(6) 7_566 5_666 ?
O006 M1 Al02 39.89(5) 5_666 5_666 ?
O006 M1 Al02 140.11(5) 3_455 5_666 ?
O007 M1 Al02 89.64(6) 5_666 5_666 ?
O007 M1 Al02 90.36(6) 3_455 5_666 ?
OH05 M1 Ti02 140.32(6) . 3_455 ?
OH05 M1 Ti02 39.69(6) 7_566 3_455 ?
O006 M1 Ti02 140.11(5) 5_666 3_455 ?
O006 M1 Ti02 39.89(5) 3_455 3_455 ?
O007 M1 Ti02 90.36(6) 5_666 3_455 ?
O007 M1 Ti02 89.64(6) 3_455 3_455 ?
Al02 M1 Ti02 180.0 5_666 3_455 ?
OH05 M1 Al02 140.32(6) . 3_455 ?
OH05 M1 Al02 39.69(6) 7_566 3_455 ?
O006 M1 Al02 140.11(5) 5_666 3_455 ?
O006 M1 Al02 39.89(5) 3_455 3_455 ?
O007 M1 Al02 90.36(6) 5_666 3_455 ?
O007 M1 Al02 89.64(6) 3_455 3_455 ?
Al02 M1 Al02 180.0 5_666 3_455 ?
Ti02 M1 Al02 0.0 3_455 3_455 ?
OH05 M1 Ti02 39.68(6) . 5_666 ?
OH05 M1 Ti02 140.31(6) 7_566 5_666 ?
O006 M1 Ti02 39.89(5) 5_666 5_666 ?
O006 M1 Ti02 140.11(5) 3_455 5_666 ?
O007 M1 Ti02 89.64(6) 5_666 5_666 ?
O007 M1 Ti02 90.36(6) 3_455 5_666 ?
Al02 M1 Ti02 0.00(4) 5_666 5_666 ?
Ti02 M1 Ti02 180.0 3_455 5_666 ?
Al02 M1 Ti02 180.0 3_455 5_666 ?
OH05 M1 Al02 89.84(6) . 5_566 ?
OH05 M1 Al02 90.16(6) 7_566 5_566 ?
O006 M1 Al02 139.54(5) 5_666 5_566 ?
O006 M1 Al02 40.46(5) 3_455 5_566 ?
O007 M1 Al02 40.41(6) 5_666 5_566 ?
O007 M1 Al02 139.59(6) 3_455 5_566 ?
Al02 M1 Al02 119.94(3) 5_666 5_566 ?
Ti02 M1 Al02 60.1 3_455 5_566 ?
Al02 M1 Al02 60.06(3) 3_455 5_566 ?
Ti02 M1 Al02 119.9 5_666 5_566 ?
OH05 M1 Ti02 90.16(6) . 3 ?
OH05 M1 Ti02 89.84(6) 7_566 3 ?
O006 M1 Ti02 40.46(5) 5_666 3 ?
O006 M1 Ti02 139.54(5) 3_455 3 ?
O007 M1 Ti02 139.59(6) 5_666 3 ?
O007 M1 Ti02 40.41(6) 3_455 3 ?
Al02 M1 Ti02 60.06(3) 5_666 3 ?
Ti02 M1 Ti02 119.94(3) 3_455 3 ?
Al02 M1 Ti02 119.94(3) 3_455 3 ?
Ti02 M1 Ti02 60.06(3) 5_666 3 ?
Al02 M1 Ti02 180.0 5_566 3 ?
OH05 M1 H13 16(3) . . ?
OH05 M1 H13 164(3) 7_566 . ?
O006 M1 H13 91(3) 5_666 . ?
O006 M1 H13 89(3) 3_455 . ?
O007 M1 H13 88(3) 5_666 . ?
O007 M1 H13 92(3) 3_455 . ?
Al02 M1 H13 52(3) 5_666 . ?
Ti02 M1 H13 128(3) 3_455 . ?
Al02 M1 H13 128(3) 3_455 . ?
Ti02 M1 H13 52(3) 5_666 . ?
Al02 M1 H13 88(3) 5_566 . ?
Ti02 M1 H13 92(3) 3 . ?
 
_refine_diff_density_max    2.006
_refine_diff_density_min   -1.767
_refine_diff_density_rms    0.388



