#------------------------------------------------------------------------------
#$Date: 2023-05-19 05:12:50 +0300 (Fri, 19 May 2023) $
#$Revision: 283892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569195
loop_
_publ_author_name
'Giacobbe, Carlotta'
'Moliterni, Anna'
'Di Giuseppe, Dario'
'Malferrari, Daniele'
'Wright, Jonathan P.'
'Mattioli, Michele'
'Ranieri, Simona'
'Giannini, Cinzia'
'Fornasini, Laura'
'Mugnaioli, Enrico'
'Ballirano, Paolo'
'Gualtieri, Alessandro F.'
_publ_section_title
;
 The crystal structure of the killer fibre erionite from Tuzköy
 (Cappadocia, Turkey).
;
_journal_coeditor_code           TI5026
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252523003500
_journal_year                    2023
_chemical_formula_sum
'Al7.44 Ca2.62 K2.63 Mg0.6 Na0.13 O100.8 Si28.56'
_chemical_formula_weight         2812.59
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   13.27080(10)
_cell_length_b                   13.27080(10)
_cell_length_c                   15.09580(10)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1.17
_cell_volume                     2302.40(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'id11 nanoscope'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3257
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45831
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        11.269
_diffrn_reflns_theta_max         13.449
_diffrn_reflns_theta_min         1.479
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK, CrysAlis (Rigaku, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       fibre
_exptl_crystal_F_000             1399.7
_exptl_crystal_size_max          0.0200
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0003
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+2.0867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1322
_reflns_number_total             1357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ti5026.cif
_cod_data_source_block           I
_cod_original_cell_volume        2302.40(4)
_cod_original_formula_sum
'Al7.44 Ca2.62 K2.63 Mg0.60 Na0.13 O100.80 Si28.56'
_cod_database_code               1569195
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   1.000
_shelx_estimated_absorpt_t_max   1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
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
Si1 Si 0.23398(4) 0.99978(3) 0.10458(3) 0.01727(18) Uani 0.860(15) 1 d . . P . .
Si2 Si 0.33174(4) 0.90620(5) 0.2500 0.0148(2) Uani 0.66(3) 2 d S T P . .
Al1 Al 0.23398(4) 0.99978(3) 0.10458(3) 0.01727(18) Uani 0.140(15) 1 d . . P . .
Al2 Al 0.33174(4) 0.90620(5) 0.2500 0.0148(2) Uani 0.34(3) 2 d S T P . .
K1 K 0.0000 1.0000 0.2500 0.0341(3) Uani 1 12 d S T P . .
K2 K 0.5000 1.0000 0.0000 0.152(15) Uani 0.105 4 d S T P . .
Ca1 Ca 0.3333 0.6667 0.4016(14) 0.29(2) Uani 0.39(3) 6 d S T . . .
Ca2 Ca 0.6667 1.3333 0.4186(13) 0.132(6) Uani 0.2059 6 d S T P . .
Na2 Na 0.6667 1.3333 0.4186(13) 0.132(6) Uani 0.033 6 d S T P . .
Ca3 Ca 0.6667 1.3333 0.2951(12) 0.084(6) Uani 0.06(2) 6 d S T P . .
Mg3 Mg 0.6667 1.3333 0.2951(12) 0.084(6) Uani 0.15(3) 6 d S T P . .
O1 O 0.32241(13) 0.97215(14) 0.16106(9) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.09775(9) 0.90225(9) 0.12617(13) 0.0318(4) Uani 1 2 d S T P . .
O3 O 0.25212(19) 1.12606(9) 0.13523(11) 0.0336(4) Uani 1 2 d S T P . .
O4 O 0.26497(18) 1.0000 0.0000 0.0325(4) Uani 1 2 d S T P . .
O5 O 0.23098(12) 0.76902(12) 0.2500 0.0361(6) Uani 1 4 d S T P . .
O6 O 0.45857(13) 0.9171(3) 0.2500 0.0346(6) Uani 1 4 d S T P . .
OW1 O 0.506(2) 1.2529(10) 0.5049(17) 0.36(2) Uani 0.62(4) 2 d S TU . . .
OW2 O 0.513(3) 1.2565(13) 0.203(4) 0.123(15) Uani 0.35(6) 2 d S TU . . .
OW3 O 0.837(2) 1.4186(10) 0.3759(15) 0.244(16) Uani 0.61(4) 2 d S TU . . .
OW4 O 0.485(5) 1.242(3) 0.2500 0.116(14) Uani 0.30(10) 4 d S TU . . .
OW5 O 0.3333 0.6667 0.2500 0.14(6) Uani 0.12(4) 12 d S TU . . .
OW6 O 0.4487(18) 0.897(4) -0.012(4) 0.39(4) Uani 0.50(4) 2 d S TU . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O -0.0002 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0060 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0092 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0132 0.0139 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.0471 0.0522 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.0570 0.0650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0036 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Si1 O1 107.27(10) . . ?
O4 Si1 O3 111.34(7) . . ?
O1 Si1 O3 109.15(9) . . ?
O4 Si1 O2 111.70(9) . . ?
O1 Si1 O2 110.49(9) . . ?
O3 Si1 O2 106.90(10) . . ?
O4 Si1 K1 139.79(8) . . ?
O1 Si1 K1 112.17(5) . . ?
O3 Si1 K1 62.49(8) . . ?
O2 Si1 K1 46.40(6) . . ?
O4 Si1 K2 51.35(8) . . ?
O1 Si1 K2 56.98(5) . . ?
O3 Si1 K2 116.62(8) . . ?
O2 Si1 K2 136.46(7) . . ?
K1 Si1 K2 168.859(12) . . ?
O6 Si2 O5 109.62(14) . . ?
O6 Si2 O1 107.77(8) . . ?
O5 Si2 O1 110.88(8) . . ?
O6 Si2 O1 107.77(8) . 14_556 ?
O5 Si2 O1 110.88(8) . 14_556 ?
O1 Si2 O1 109.82(11) . 14_556 ?
O2 K1 O2 134.79(3) . 18_676 ?
O2 K1 O2 83.48(6) . 4_465 ?
O2 K1 O2 134.79(3) 18_676 4_465 ?
O2 K1 O2 79.51(8) . 14_556 ?
O2 K1 O2 83.48(6) 18_676 14_556 ?
O2 K1 O2 134.79(3) 4_465 14_556 ?
O2 K1 O2 134.79(3) . 17_466 ?
O2 K1 O2 83.48(6) 18_676 17_466 ?
O2 K1 O2 79.51(8) 4_465 17_466 ?
O2 K1 O2 83.48(6) 14_556 17_466 ?
O2 K1 O2 83.48(6) . 3_675 ?
O2 K1 O2 79.51(8) 18_676 3_675 ?
O2 K1 O2 83.48(6) 4_465 3_675 ?
O2 K1 O2 134.79(3) 14_556 3_675 ?
O2 K1 O2 134.79(3) 17_466 3_675 ?
O2 K1 O3 48.845(16) . 4_465 ?
O2 K1 O3 171.12(5) 18_676 4_465 ?
O2 K1 O3 48.845(16) 4_465 4_465 ?
O2 K1 O3 89.90(4) 14_556 4_465 ?
O2 K1 O3 89.90(4) 17_466 4_465 ?
O2 K1 O3 109.37(5) 3_675 4_465 ?
O2 K1 O3 89.90(4) . 14_556 ?
O2 K1 O3 48.845(16) 18_676 14_556 ?
O2 K1 O3 171.12(5) 4_465 14_556 ?
O2 K1 O3 48.845(16) 14_556 14_556 ?
O2 K1 O3 109.37(5) 17_466 14_556 ?
O2 K1 O3 89.90(4) 3_675 14_556 ?
O3 K1 O3 129.173(17) 4_465 14_556 ?
O2 K1 O3 171.12(5) . 18_676 ?
O2 K1 O3 48.845(15) 18_676 18_676 ?
O2 K1 O3 89.90(4) 4_465 18_676 ?
O2 K1 O3 109.37(5) 14_556 18_676 ?
O2 K1 O3 48.845(15) 17_466 18_676 ?
O2 K1 O3 89.90(4) 3_675 18_676 ?
O3 K1 O3 129.173(17) 4_465 18_676 ?
O3 K1 O3 96.03(4) 14_556 18_676 ?
O2 K1 O3 109.37(5) . 3_675 ?
O2 K1 O3 89.90(4) 18_676 3_675 ?
O2 K1 O3 48.845(15) 4_465 3_675 ?
O2 K1 O3 171.12(5) 14_556 3_675 ?
O2 K1 O3 89.90(4) 17_466 3_675 ?
O2 K1 O3 48.845(15) 3_675 3_675 ?
O3 K1 O3 96.03(4) 4_465 3_675 ?
O3 K1 O3 129.173(17) 14_556 3_675 ?
O3 K1 O3 61.75(6) 18_676 3_675 ?
O2 K1 O3 89.90(4) . 17_466 ?
O2 K1 O3 109.37(5) 18_676 17_466 ?
O2 K1 O3 89.90(4) 4_465 17_466 ?
O2 K1 O3 48.845(15) 14_556 17_466 ?
O2 K1 O3 48.845(16) 17_466 17_466 ?
O2 K1 O3 171.12(5) 3_675 17_466 ?
O3 K1 O3 61.75(6) 4_465 17_466 ?
O3 K1 O3 96.03(4) 14_556 17_466 ?
O3 K1 O3 96.03(4) 18_676 17_466 ?
O3 K1 O3 129.173(17) 3_675 17_466 ?
O2 K1 O3 48.845(16) . . ?
O2 K1 O3 89.90(4) 18_676 . ?
O2 K1 O3 109.37(5) 4_465 . ?
O2 K1 O3 89.90(4) 14_556 . ?
O2 K1 O3 171.12(5) 17_466 . ?
O2 K1 O3 48.845(16) 3_675 . ?
O3 K1 O3 96.03(4) 4_465 . ?
O3 K1 O3 61.75(6) 14_556 . ?
O3 K1 O3 129.173(17) 18_676 . ?
O3 K1 O3 96.03(4) 3_675 . ?
O3 K1 O3 129.174(17) 17_466 . ?
OW6 K2 OW6 180(2) . 13_675 ?
OW6 K2 OW3 144(3) . 17_576 ?
OW6 K2 OW3 36(3) 13_675 17_576 ?
OW6 K2 OW3 36(3) . 5_654 ?
OW6 K2 OW3 144(3) 13_675 5_654 ?
OW3 K2 OW3 180.0 17_576 5_654 ?
OW6 K2 O4 90.000(9) . 13_675 ?
OW6 K2 O4 90.000(12) 13_675 13_675 ?
OW3 K2 O4 90.000(1) 17_576 13_675 ?
OW3 K2 O4 90.000(1) 5_654 13_675 ?
OW6 K2 O4 90.000(9) . . ?
OW6 K2 O4 90.000(12) 13_675 . ?
OW3 K2 O4 90.000(1) 17_576 . ?
OW3 K2 O4 90.000(1) 5_654 . ?
O4 K2 O4 180.0 13_675 . ?
OW6 K2 O1 91(2) . 19 ?
OW6 K2 O1 89(2) 13_675 19 ?
OW3 K2 O1 62.9(2) 17_576 19 ?
OW3 K2 O1 117.1(2) 5_654 19 ?
O4 K2 O1 48.47(2) 13_675 19 ?
O4 K2 O1 131.53(2) . 19 ?
OW6 K2 O1 89(2) . 7_675 ?
OW6 K2 O1 91(2) 13_675 7_675 ?
OW3 K2 O1 117.1(2) 17_576 7_675 ?
OW3 K2 O1 62.9(2) 5_654 7_675 ?
O4 K2 O1 131.53(2) 13_675 7_675 ?
O4 K2 O1 48.47(2) . 7_675 ?
O1 K2 O1 180.0 19 7_675 ?
OW6 K2 O1 89(2) . 13_675 ?
OW6 K2 O1 91(2) 13_675 13_675 ?
OW3 K2 O1 117.1(2) 17_576 13_675 ?
OW3 K2 O1 62.9(2) 5_654 13_675 ?
O4 K2 O1 48.47(2) 13_675 13_675 ?
O4 K2 O1 131.53(2) . 13_675 ?
O1 K2 O1 96.94(4) 19 13_675 ?
O1 K2 O1 83.06(4) 7_675 13_675 ?
OW6 K2 O1 91(2) . . ?
OW6 K2 O1 89(2) 13_675 . ?
OW3 K2 O1 62.9(2) 17_576 . ?
OW3 K2 O1 117.1(2) 5_654 . ?
O4 K2 O1 131.53(2) 13_675 . ?
O4 K2 O1 48.47(2) . . ?
O1 K2 O1 83.06(4) 19 . ?
O1 K2 O1 96.94(4) 7_675 . ?
O1 K2 O1 180.0 13_675 . ?
OW6 K2 OW1 149.6(10) . 14_556 ?
OW6 K2 OW1 30.4(10) 13_675 14_556 ?
OW3 K2 OW1 52.9(5) 17_576 14_556 ?
OW3 K2 OW1 127.1(5) 5_654 14_556 ?
O4 K2 OW1 118.8(4) 13_675 14_556 ?
O4 K2 OW1 61.2(4) . 14_556 ?
O1 K2 OW1 115.0(4) 19 14_556 ?
O1 K2 OW1 65.0(4) 7_675 14_556 ?
O1 K2 OW1 102.6(5) 13_675 14_556 ?
O1 K2 OW1 77.4(5) . 14_556 ?
OW6 K2 OW1 30.4(10) . 2_674 ?
OW6 K2 OW1 149.6(10) 13_675 2_674 ?
OW3 K2 OW1 127.1(5) 17_576 2_674 ?
OW3 K2 OW1 52.9(5) 5_654 2_674 ?
O4 K2 OW1 61.2(4) 13_675 2_674 ?
O4 K2 OW1 118.8(4) . 2_674 ?
O1 K2 OW1 65.0(4) 19 2_674 ?
O1 K2 OW1 115.0(4) 7_675 2_674 ?
O1 K2 OW1 77.4(5) 13_675 2_674 ?
O1 K2 OW1 102.6(5) . 2_674 ?
OW1 K2 OW1 180.0 14_556 2_674 ?
OW5 Ca1 OW1 127.3(7) . 15_456 ?
OW5 Ca1 OW1 127.3(7) . 13_676 ?
OW1 Ca1 OW1 87.0(11) 15_456 13_676 ?
OW5 Ca1 OW1 127.3(7) . 16_656 ?
OW1 Ca1 OW1 87.0(11) 15_456 16_656 ?
OW1 Ca1 OW1 87.0(11) 13_676 16_656 ?
OW5 Ca1 Na2 180.0 . 13_676 ?
OW1 Ca1 Na2 52.7(7) 15_456 13_676 ?
OW1 Ca1 Na2 52.7(7) 13_676 13_676 ?
OW1 Ca1 Na2 52.7(7) 16_656 13_676 ?
OW5 Ca1 Ca2 180.0 . 13_676 ?
OW1 Ca1 Ca2 52.7(7) 15_456 13_676 ?
OW1 Ca1 Ca2 52.7(7) 13_676 13_676 ?
OW1 Ca1 Ca2 52.7(7) 16_656 13_676 ?
Na2 Ca1 Ca2 0.0 13_676 13_676 ?
OW5 Ca1 K2 111.2(3) . 2_675 ?
OW1 Ca1 K2 53.85(15) 15_456 2_675 ?
OW1 Ca1 K2 53.85(15) 13_676 2_675 ?
OW1 Ca1 K2 121.5(9) 16_656 2_675 ?
Na2 Ca1 K2 68.8(3) 13_676 2_675 ?
Ca2 Ca1 K2 68.8(3) 13_676 2_675 ?
OW5 Ca1 K2 111.2(3) . 6_455 ?
OW1 Ca1 K2 53.85(15) 15_456 6_455 ?
OW1 Ca1 K2 121.5(9) 13_676 6_455 ?
OW1 Ca1 K2 53.85(15) 16_656 6_455 ?
Na2 Ca1 K2 68.8(3) 13_676 6_455 ?
Ca2 Ca1 K2 68.8(3) 13_676 6_455 ?
K2 Ca1 K2 107.7(3) 2_675 6_455 ?
OW5 Ca1 K2 111.2(3) . 5_655 ?
OW1 Ca1 K2 121.5(9) 15_456 5_655 ?
OW1 Ca1 K2 53.85(15) 13_676 5_655 ?
OW1 Ca1 K2 53.85(15) 16_656 5_655 ?
Na2 Ca1 K2 68.8(3) 13_676 5_655 ?
Ca2 Ca1 K2 68.8(3) 13_676 5_655 ?
K2 Ca1 K2 107.7(3) 2_675 5_655 ?
K2 Ca1 K2 107.7(3) 6_455 5_655 ?
Ca3 Ca2 OW3 71.8(9) . 4_575 ?
Ca3 Ca2 OW3 71.8(9) . 3_775 ?
OW3 Ca2 OW3 110.7(8) 4_575 3_775 ?
Ca3 Ca2 OW3 71.8(9) . . ?
OW3 Ca2 OW3 110.7(8) 4_575 . ?
OW3 Ca2 OW3 110.7(8) 3_775 . ?
Ca3 Ca2 OW1 125.2(8) . 3_775 ?
OW3 Ca2 OW1 78.0(6) 4_575 3_775 ?
OW3 Ca2 OW1 163.0(14) 3_775 3_775 ?
OW3 Ca2 OW1 78.0(6) . 3_775 ?
Ca3 Ca2 OW1 125.2(8) . 4_575 ?
OW3 Ca2 OW1 163.0(14) 4_575 4_575 ?
OW3 Ca2 OW1 78.0(6) 3_775 4_575 ?
OW3 Ca2 OW1 78.0(6) . 4_575 ?
OW1 Ca2 OW1 90.1(12) 3_775 4_575 ?
Ca3 Ca2 OW1 125.2(9) . . ?
OW3 Ca2 OW1 78.0(6) 4_575 . ?
OW3 Ca2 OW1 78.0(6) 3_775 . ?
OW3 Ca2 OW1 163.0(14) . . ?
OW1 Ca2 OW1 90.1(12) 3_775 . ?
OW1 Ca2 OW1 90.1(12) 4_575 . ?
Ca3 Ca2 OW2 44.0(8) . 18_776 ?
OW3 Ca2 OW2 56.3(6) 4_575 18_776 ?
OW3 Ca2 OW2 115.8(13) 3_775 18_776 ?
OW3 Ca2 OW2 56.3(6) . 18_776 ?
OW1 Ca2 OW2 81.2(10) 3_775 18_776 ?
OW1 Ca2 OW2 134.3(4) 4_575 18_776 ?
OW1 Ca2 OW2 134.3(4) . 18_776 ?
Ca3 Ca2 OW2 44.0(8) . 14_556 ?
OW3 Ca2 OW2 56.3(6) 4_575 14_556 ?
OW3 Ca2 OW2 56.3(6) 3_775 14_556 ?
OW3 Ca2 OW2 115.8(13) . 14_556 ?
OW1 Ca2 OW2 134.3(4) 3_775 14_556 ?
OW1 Ca2 OW2 134.3(4) 4_575 14_556 ?
OW1 Ca2 OW2 81.2(10) . 14_556 ?
OW2 Ca2 OW2 74.0(12) 18_776 14_556 ?
Ca3 Ca2 OW2 44.0(8) . 17_576 ?
OW3 Ca2 OW2 115.8(13) 4_575 17_576 ?
OW3 Ca2 OW2 56.3(6) 3_775 17_576 ?
OW3 Ca2 OW2 56.3(6) . 17_576 ?
OW1 Ca2 OW2 134.3(4) 3_775 17_576 ?
OW1 Ca2 OW2 81.2(10) 4_575 17_576 ?
OW1 Ca2 OW2 134.3(4) . 17_576 ?
OW2 Ca2 OW2 74.0(12) 18_776 17_576 ?
OW2 Ca2 OW2 74.0(12) 14_556 17_576 ?
Ca3 Ca2 Ca1 180.0 . 13_676 ?
OW3 Ca2 Ca1 108.2(9) 4_575 13_676 ?
OW3 Ca2 Ca1 108.2(9) 3_775 13_676 ?
OW3 Ca2 Ca1 108.2(9) . 13_676 ?
OW1 Ca2 Ca1 54.8(8) 3_775 13_676 ?
OW1 Ca2 Ca1 54.8(8) 4_575 13_676 ?
OW1 Ca2 Ca1 54.8(8) . 13_676 ?
OW2 Ca2 Ca1 136.0(8) 18_776 13_676 ?
OW2 Ca2 Ca1 136.0(8) 14_556 13_676 ?
OW2 Ca2 Ca1 136.0(8) 17_576 13_676 ?
Mg3 Ca3 Ca3 0.0 14_556 14_556 ?
Mg3 Ca3 OW2 91(2) 14_556 18_776 ?
Ca3 Ca3 OW2 91(2) 14_556 18_776 ?
Mg3 Ca3 OW2 91(2) 14_556 17_576 ?
Ca3 Ca3 OW2 91(2) 14_556 17_576 ?
OW2 Ca3 OW2 120.0(2) 18_776 17_576 ?
Mg3 Ca3 OW2 91(2) 14_556 14_556 ?
Ca3 Ca3 OW2 91(2) 14_556 14_556 ?
OW2 Ca3 OW2 119.96(18) 18_776 14_556 ?
OW2 Ca3 OW2 119.96(16) 17_576 14_556 ?
Mg3 Ca3 Ca2 180.0 14_556 . ?
Ca3 Ca3 Ca2 180.0 14_556 . ?
OW2 Ca3 Ca2 89(2) 18_776 . ?
OW2 Ca3 Ca2 89(2) 17_576 . ?
OW2 Ca3 Ca2 89(2) 14_556 . ?
Mg3 Ca3 OW4 72.0(7) 14_556 . ?
Ca3 Ca3 OW4 72.0(7) 14_556 . ?
OW2 Ca3 OW4 118.8(7) 18_776 . ?
OW2 Ca3 OW4 118.8(7) 17_576 . ?
OW2 Ca3 OW4 19(3) 14_556 . ?
Ca2 Ca3 OW4 108.0(7) . . ?
Mg3 Ca3 OW4 72.0(7) 14_556 3_775 ?
Ca3 Ca3 OW4 72.0(7) 14_556 3_775 ?
OW2 Ca3 OW4 19(3) 18_776 3_775 ?
OW2 Ca3 OW4 118.8(7) 17_576 3_775 ?
OW2 Ca3 OW4 118.8(7) 14_556 3_775 ?
Ca2 Ca3 OW4 108.0(7) . 3_775 ?
OW4 Ca3 OW4 110.9(6) . 3_775 ?
Mg3 Ca3 OW4 72.0(7) 14_556 4_575 ?
Ca3 Ca3 OW4 72.0(7) 14_556 4_575 ?
OW2 Ca3 OW4 118.8(7) 18_776 4_575 ?
OW2 Ca3 OW4 19(3) 17_576 4_575 ?
OW2 Ca3 OW4 118.8(7) 14_556 4_575 ?
Ca2 Ca3 OW4 108.0(7) . 4_575 ?
OW4 Ca3 OW4 110.9(6) . 4_575 ?
OW4 Ca3 OW4 110.9(6) 3_775 4_575 ?
Mg3 Ca3 OW2 51.7(17) 14_556 3_775 ?
Ca3 Ca3 OW2 51.7(17) 14_556 3_775 ?
OW2 Ca3 OW2 39(4) 18_776 3_775 ?
OW2 Ca3 OW2 113.9(10) 17_576 3_775 ?
OW2 Ca3 OW2 113.9(10) 14_556 3_775 ?
Ca2 Ca3 OW2 128.3(17) . 3_775 ?
OW4 Ca3 OW2 100.4(13) . 3_775 ?
OW4 Ca3 OW2 20.3(14) 3_775 3_775 ?
OW4 Ca3 OW2 100.4(13) 4_575 3_775 ?
Mg3 Ca3 OW2 51.7(17) 14_556 . ?
Ca3 Ca3 OW2 51.7(17) 14_556 . ?
OW2 Ca3 OW2 113.9(10) 18_776 . ?
OW2 Ca3 OW2 113.9(10) 17_576 . ?
OW2 Ca3 OW2 39(4) 14_556 . ?
Ca2 Ca3 OW2 128.3(18) . . ?
OW4 Ca3 OW2 20.3(14) . . ?
OW4 Ca3 OW2 100.4(13) 3_775 . ?
OW4 Ca3 OW2 100.4(13) 4_575 . ?
OW2 Ca3 OW2 86(3) 3_775 . ?
Si1 O1 Si2 143.23(10) . . ?
Si1 O1 K2 98.30(6) . . ?
Si2 O1 K2 115.19(6) . . ?
Si1 O2 Al1 140.9 . 21_665 ?
Si1 O2 Si1 140.86(13) . 21_665 ?
Al1 O2 Si1 0.0 21_665 21_665 ?
Si1 O2 K1 109.53(6) . . ?
Al1 O2 K1 109.53(6) 21_665 . ?
Si1 O2 K1 109.53(6) 21_665 . ?
Al1 O3 Si1 0.0 20_575 20_575 ?
Al1 O3 Si1 143.9 20_575 . ?
Si1 O3 Si1 143.86(12) 20_575 . ?
Al1 O3 K1 92.05(8) 20_575 . ?
Si1 O3 K1 92.05(8) 20_575 . ?
Si1 O3 K1 92.05(8) . . ?
Si1 O4 Al1 150.9 . 7_675 ?
Si1 O4 Si1 150.91(16) . 7_675 ?
Al1 O4 Si1 0.0 7_675 7_675 ?
Si1 O4 K2 104.55(8) . . ?
Al1 O4 K2 104.55(8) 7_675 . ?
Si1 O4 K2 104.55(8) 7_675 . ?
Si2 O5 Al2 150.3 . 21_665 ?
Si2 O5 Si2 150.3(2) . 21_665 ?
Al2 O5 Si2 0.0 21_665 21_665 ?
Si2 O6 Al2 171.1 . 19 ?
Si2 O6 Si2 171.1(2) . 19 ?
Al2 O6 Si2 0.0 19 19 ?
Ca2 OW1 Ca1 72.5(10) . 13_676 ?
Ca2 OW1 K2 90.2(4) . 2_675 ?
Ca1 OW1 K2 91.7(5) 13_676 2_675 ?
Ca2 OW1 K2 90.2(4) . 5_665 ?
Ca1 OW1 K2 91.7(5) 13_676 5_665 ?
K2 OW1 K2 176.5(10) 2_675 5_665 ?
OW4 OW2 OW2 24(5) . 14_556 ?
OW4 OW2 Mg3 113(7) . 14_556 ?
OW2 OW2 Mg3 89(2) 14_556 14_556 ?
OW4 OW2 Ca3 113(7) . 14_556 ?
OW2 OW2 Ca3 89(2) 14_556 14_556 ?
Mg3 OW2 Ca3 0.0 14_556 14_556 ?
OW4 OW2 Ca3 76(6) . . ?
OW2 OW2 Ca3 51.7(17) 14_556 . ?
Mg3 OW2 Ca3 37.2 14_556 . ?
Ca3 OW2 Ca3 37.2(11) 14_556 . ?
OW4 OW2 Na2 160(6) . 14_556 ?
OW2 OW2 Na2 136.0(8) 14_556 14_556 ?
Mg3 OW2 Na2 47.1(16) 14_556 14_556 ?
Ca3 OW2 Na2 47.1(16) 14_556 14_556 ?
Ca3 OW2 Na2 84.3(13) . 14_556 ?
OW4 OW2 Ca2 160(6) . 14_556 ?
OW2 OW2 Ca2 136.0(8) 14_556 14_556 ?
Mg3 OW2 Ca2 47.1(16) 14_556 14_556 ?
Ca3 OW2 Ca2 47.1(16) 14_556 14_556 ?
Ca3 OW2 Ca2 84.3(13) . 14_556 ?
Na2 OW2 Ca2 0.0 14_556 14_556 ?
Ca2 OW3 Ca3 50.1(8) . . ?
Ca2 OW3 K2 116.8(10) . 6_565 ?
Ca3 OW3 K2 166.9(8) . 6_565 ?
OW2 OW4 OW2 131(10) 14_556 . ?
OW2 OW4 Mg3 84(5) 14_556 14_556 ?
OW2 OW4 Mg3 48(5) . 14_556 ?
OW2 OW4 Ca3 84(5) 14_556 14_556 ?
OW2 OW4 Ca3 48(5) . 14_556 ?
Mg3 OW4 Ca3 0.0 14_556 14_556 ?
OW2 OW4 Ca3 48(5) 14_556 . ?
OW2 OW4 Ca3 84(5) . . ?
Mg3 OW4 Ca3 36.0 14_556 . ?
Ca3 OW4 Ca3 36.0(13) 14_556 . ?
Ca1 OW5 Ca1 180.0 14_556 . ?
K2 OW6 Na2 167(4) . 2_674 ?
K2 OW6 Ca2 167(4) . 2_674 ?
Na2 OW6 Ca2 0.0 2_674 2_674 ?
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
Si1 O4 1.6311(7) . ?
Si1 O1 1.6335(13) . ?
Si1 O3 1.6363(7) . ?
Si1 O2 1.6462(8) . ?
Si1 K1 3.8040(4) . ?
Si1 K2 3.8658(4) . ?
Si2 O6 1.6154(6) . ?
Si2 O5 1.6334(9) . ?
Si2 O1 1.6409(13) . ?
Si2 O1 1.6409(13) 14_556 ?
K1 O2 2.9228(19) . ?
K1 O2 2.9228(19) 18_676 ?
K1 O2 2.9228(19) 4_465 ?
K1 O2 2.9228(19) 14_556 ?
K1 O2 2.9228(19) 17_466 ?
K1 O2 2.9228(19) 3_675 ?
K1 O3 3.376(2) 4_465 ?
K1 O3 3.376(2) 14_556 ?
K1 O3 3.376(2) 18_676 ?
K1 O3 3.376(2) 3_675 ?
K1 O3 3.376(2) 17_466 ?
K1 O3 3.376(2) . ?
K2 OW6 1.19(4) . ?
K2 OW6 1.19(4) 13_675 ?
K2 OW3 2.65(3) 17_576 ?
K2 OW3 2.65(3) 5_654 ?
K2 O4 3.119(2) 13_675 ?
K2 O4 3.119(2) . ?
K2 O1 3.2758(14) 19 ?
K2 O1 3.2758(14) 7_675 ?
K2 O1 3.2758(14) 13_675 ?
K2 O1 3.2758(14) . ?
K2 OW1 3.3192(8) 14_556 ?
K2 OW1 3.3192(8) 2_674 ?
Ca1 OW5 2.29(2) . ?
Ca1 OW1 2.33(3) 15_456 ?
Ca1 OW1 2.33(3) 13_676 ?
Ca1 OW1 2.33(3) 16_656 ?
Ca1 Na2 2.71(3) 13_676 ?
Ca1 Ca2 2.71(3) 13_676 ?
Ca1 K2 4.109(8) 2_675 ?
Ca1 K2 4.109(8) 6_455 ?
Ca1 K2 4.109(8) 5_655 ?
Ca2 Ca3 1.86(2) . ?
Ca2 OW3 2.06(2) 4_575 ?
Ca2 OW3 2.06(2) 3_775 ?
Ca2 OW3 2.06(2) . ?
Ca2 OW1 2.26(3) 3_775 ?
Ca2 OW1 2.26(3) 4_575 ?
Ca2 OW1 2.26(3) . ?
Ca2 OW2 2.54(7) 18_776 ?
Ca2 OW2 2.54(7) 14_556 ?
Ca2 OW2 2.54(7) 17_576 ?
Ca2 Ca1 2.71(3) 13_676 ?
Ca3 Mg3 1.36(4) 14_556 ?
Ca3 Ca3 1.36(4) 14_556 ?
Ca3 OW2 1.77(3) 18_776 ?
Ca3 OW2 1.77(3) 17_576 ?
Ca3 OW2 1.77(3) 14_556 ?
Ca3 OW4 2.20(6) . ?
Ca3 OW4 2.20(6) 3_775 ?
Ca3 OW4 2.20(6) 4_575 ?
Ca3 OW2 2.25(3) 4_575 ?
Ca3 OW2 2.25(3) 3_775 ?
Ca3 OW2 2.25(3) . ?
O2 Al1 1.6462(8) 21_665 ?
O2 Si1 1.6462(8) 21_665 ?
O3 Al1 1.6362(7) 20_575 ?
O3 Si1 1.6362(7) 20_575 ?
O4 Al1 1.6311(7) 7_675 ?
O4 Si1 1.6311(7) 7_675 ?
O5 Al2 1.6334(9) 21_665 ?
O5 Si2 1.6334(9) 21_665 ?
O6 Al2 1.6155(6) 19 ?
O6 Si2 1.6155(6) 19 ?
OW1 Ca1 2.32(3) 13_676 ?
OW1 K2 3.3192(8) 2_675 ?
OW1 K2 3.3192(8) 5_665 ?
OW2 OW4 0.79(5) . ?
OW2 OW2 1.43(13) 14_556 ?
OW2 Mg3 1.77(3) 14_556 ?
OW2 Ca3 1.77(3) 14_556 ?
OW2 Na2 2.54(7) 14_556 ?
OW2 Ca2 2.54(7) 14_556 ?
OW3 K2 2.65(3) 6_565 ?
OW4 OW2 0.79(5) 14_556 ?
OW4 Mg3 2.20(6) 14_556 ?
OW4 Ca3 2.20(6) 14_556 ?
OW5 Ca1 2.29(2) 14_556 ?
OW6 Na2 2.85(4) 2_674 ?
OW6 Ca2 2.85(4) 2_674 ?
Ca1 OW6 3.13(5) 17_566 ?
Ca1 OW6 3.13(5) 14_556 ?
Ca1 OW6 3.13(5) 18_666 ?
