#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:16:53 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1548097
loop_
_publ_author_name
'Rashchenko, Sergey V.'
'Seryotkin, Yurii V.'
'Bakakin, Vladimir V.'
_publ_section_title
;
 An X-ray single crystal study of alkaline cations influence on laumontite
 hydration ability: I. Humidity-induced hydration of Na,K-rich laumontite
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              93
_journal_paper_doi               10.1016/j.micromeso.2011.11.009
_journal_volume                  151
_journal_year                    2012
_chemical_formula_sum
'Al7.93 Ca2.73 H26.26 K1.03 Na1.44 O61.13 Si16.07'
_chemical_formula_weight         1852.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.7157(3)
_cell_length_b                   13.1951(2)
_cell_length_c                   7.53452(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.25(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'relative humidity 70%'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23926
_diffrn_reflns_theta_full        37.05
_diffrn_reflns_theta_max         37.05
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.991
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             933
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.6481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                2951
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lau_georg_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Data collection conditions added'
_cod_database_code               1548097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.23510(3) 0.5000 0.76108(5) 0.01652(7) Uani 0.68 2 d SP . .
Na1 Na 0.23510(3) 0.5000 0.76108(5) 0.01652(7) Uani 0.32 2 d SP . .
K2 K 0.5000 0.17908(12) 0.5000 0.0317(3) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.17908(12) 0.5000 0.0317(3) Uani 0.04 2 d SP . .
Si1 Si 0.237634(19) 0.11700(2) 0.65041(4) 0.00956(5) Uani 1 1 d . . .
Si2 Si 0.57808(2) 0.38406(2) 0.82105(4) 0.01041(5) Uani 1 1 d . . .
Si3 Si 0.36880(2) 0.30839(2) 0.76734(4) 0.01076(6) Uani 0.01 1 d P . .
Al3 Al 0.36880(2) 0.30839(2) 0.76734(4) 0.01076(6) Uani 0.99 1 d P . .
O1 O 0.26207(8) 0.0000 0.72029(16) 0.0157(2) Uani 1 2 d S . .
O2 O 0.28684(6) 0.37545(6) 0.57564(10) 0.01484(14) Uani 1 1 d . . .
O3 O 0.35698(6) 0.37963(6) 0.95489(11) 0.01582(14) Uani 1 1 d . . .
O4 O 0.64375(6) 0.34627(6) 0.69924(12) 0.01699(14) Uani 1 1 d . . .
O5 O 0.33107(6) 0.18355(6) 0.76805(11) 0.01607(14) Uani 1 1 d . . .
O6 O 0.54370(8) 0.5000 0.76338(16) 0.0167(2) Uani 1 2 d S . .
O7 O 0.48672(6) 0.30929(6) 0.76977(12) 0.01616(14) Uani 1 1 d . . .
Ow1 H2O 0.13043(15) 0.39112(19) 0.8491(3) 0.0780(8) Uani 0.826(4) 1 d P . .
Ow2 H2O 0.09158(16) 0.5000 0.4726(3) 0.0404(7) Uani 0.706(6) 2 d SP . .
Ow3 H2O 0.0000 0.4511(6) 0.0000 0.091(3) Uani 0.434(7) 2 d SP . .
Ow4 H2O 0.0381(8) 0.3426(9) 0.538(2) 0.106(6) Uiso 0.212(6) 1 d P . .
Ow5 H2O 0.037(3) 0.5000 0.267(6) 0.073(15) Uiso 0.065(8) 2 d SP . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Ow H2O 0.0106 0.0060 '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
Ow1 Ca1 Ow1 74.77(14) 6_565 .
Ow1 Ca1 Ow2 78.77(7) 6_565 .
Ow1 Ca1 Ow2 78.77(7) . .
Ow1 Ca1 O2 158.89(5) 6_565 .
Ow1 Ca1 O2 96.73(7) . .
Ow2 Ca1 O2 80.63(5) . .
Ow1 Ca1 O2 96.73(7) 6_565 6_565
Ow1 Ca1 O2 158.89(5) . 6_565
Ow2 Ca1 O2 80.63(5) . 6_565
O2 Ca1 O2 84.40(4) . 6_565
Ow1 Ca1 O3 81.45(6) 6_565 6_565
Ow1 Ca1 O3 129.62(6) . 6_565
Ow2 Ca1 O3 138.70(2) . 6_565
O2 Ca1 O3 117.72(3) . 6_565
O2 Ca1 O3 66.13(3) 6_565 6_565
Ow1 Ca1 O3 129.62(6) 6_565 .
Ow1 Ca1 O3 81.45(6) . .
Ow2 Ca1 O3 138.70(2) . .
O2 Ca1 O3 66.13(3) . .
O2 Ca1 O3 117.72(3) 6_565 .
O3 Ca1 O3 80.71(4) 6_565 .
Ow1 Ca1 Al3 88.51(7) 6_565 6_565
Ow1 Ca1 Al3 159.27(7) . 6_565
Ow2 Ca1 Al3 110.37(3) . 6_565
O2 Ca1 Al3 103.04(2) . 6_565
O2 Ca1 Al3 33.074(19) 6_565 6_565
O3 Ca1 Al3 33.056(19) 6_565 6_565
O3 Ca1 Al3 100.78(2) . 6_565
Ow1 Ca1 Si3 88.51(7) 6_565 6_565
Ow1 Ca1 Si3 159.27(7) . 6_565
Ow2 Ca1 Si3 110.37(3) . 6_565
O2 Ca1 Si3 103.04(2) . 6_565
O2 Ca1 Si3 33.074(19) 6_565 6_565
O3 Ca1 Si3 33.056(19) 6_565 6_565
O3 Ca1 Si3 100.78(2) . 6_565
Al3 Ca1 Si3 0.000(13) 6_565 6_565
Ow1 Ca1 Si3 159.27(7) 6_565 .
Ow1 Ca1 Si3 88.51(7) . .
Ow2 Ca1 Si3 110.37(3) . .
O2 Ca1 Si3 33.074(18) . .
O2 Ca1 Si3 103.04(2) 6_565 .
O3 Ca1 Si3 100.78(2) 6_565 .
O3 Ca1 Si3 33.056(19) . .
Al3 Ca1 Si3 104.681(16) 6_565 .
Si3 Ca1 Si3 104.681(16) 6_565 .
Ow1 Ca1 Ow4 89.1(2) 6_565 .
Ow1 Ca1 Ow4 42.1(3) . .
Ow2 Ca1 Ow4 42.1(2) . .
O2 Ca1 Ow4 72.4(2) . .
O2 Ca1 Ow4 120.0(3) 6_565 .
O3 Ca1 Ow4 169.4(3) 6_565 .
O3 Ca1 Ow4 102.1(2) . .
Al3 Ca1 Ow4 152.1(2) 6_565 .
Si3 Ca1 Ow4 152.1(2) 6_565 .
Si3 Ca1 Ow4 86.5(2) . .
Ow4 K2 Ow4 123(2) 7_556 8
Ow4 K2 O7 110.9(14) 7_556 .
Ow4 K2 O7 104.0(14) 8 .
Ow4 K2 O7 104.0(14) 7_556 2_656
Ow4 K2 O7 110.9(14) 8 2_656
O7 K2 O7 101.68(6) . 2_656
Ow4 K2 Ow2 40.2(13) 7_556 7_556
Ow4 K2 Ow2 87.4(12) 8 7_556
O7 K2 Ow2 108.55(5) . 7_556
O7 K2 Ow2 139.60(6) 2_656 7_556
Ow4 K2 Ow2 87.4(12) 7_556 3_545
Ow4 K2 Ow2 40.2(13) 8 3_545
O7 K2 Ow2 139.60(6) . 3_545
O7 K2 Ow2 108.55(5) 2_656 3_545
Ow2 K2 Ow2 62.50(9) 7_556 3_545
Ow4 K2 Ow1 35.4(15) 7_556 7_556
Ow4 K2 Ow1 120.2(14) 8 7_556
O7 K2 Ow1 134.58(6) . 7_556
O7 K2 Ow1 73.42(4) 2_656 7_556
Ow2 K2 Ow1 66.32(7) 7_556 7_556
Ow2 K2 Ow1 80.66(8) 3_545 7_556
Ow4 K2 Ow1 120.2(14) 7_556 8
Ow4 K2 Ow1 35.4(15) 8 8
O7 K2 Ow1 73.42(4) . 8
O7 K2 Ow1 134.58(6) 2_656 8
Ow2 K2 Ow1 80.66(8) 7_556 8
Ow2 K2 Ow1 66.32(7) 3_545 8
Ow1 K2 Ow1 141.48(12) 7_556 8
Ow4 K2 O4 160.1(13) 7_556 .
Ow4 K2 O4 75.1(12) 8 .
O7 K2 O4 52.97(3) . .
O7 K2 O4 72.00(4) 2_656 .
Ow2 K2 O4 148.33(5) 7_556 .
Ow2 K2 O4 112.50(5) 3_545 .
Ow1 K2 O4 145.35(6) 7_556 .
Ow1 K2 O4 69.72(6) 8 .
Ow4 K2 O4 75.1(12) 7_556 2_656
Ow4 K2 O4 160.1(13) 8 2_656
O7 K2 O4 72.00(4) . 2_656
O7 K2 O4 52.97(3) 2_656 2_656
Ow2 K2 O4 112.50(5) 7_556 2_656
Ow2 K2 O4 148.33(5) 3_545 2_656
Ow1 K2 O4 69.72(6) 7_556 2_656
Ow1 K2 O4 145.35(6) 8 2_656
O4 K2 O4 87.62(5) . 2_656
Ow4 K2 Ow5 71.9(15) 7_556 3_545
Ow4 K2 Ow5 65.8(16) 8 3_545
O7 K2 Ow5 167.5(7) . 3_545
O7 K2 Ow5 89.1(6) 2_656 3_545
Ow2 K2 Ow5 65.2(6) 7_556 3_545
Ow2 K2 Ow5 28.2(7) 3_545 3_545
Ow1 K2 Ow5 54.5(8) 7_556 3_545
Ow1 K2 Ow5 94.5(7) 8 3_545
O4 K2 Ow5 126.6(7) . 3_545
O4 K2 Ow5 120.1(7) 2_656 3_545
Ow4 K2 Ow5 65.8(16) 7_556 7_556
Ow4 K2 Ow5 71.9(15) 8 7_556
O7 K2 Ow5 89.1(6) . 7_556
O7 K2 Ow5 167.5(7) 2_656 7_556
Ow2 K2 Ow5 28.2(7) 7_556 7_556
Ow2 K2 Ow5 65.2(6) 3_545 7_556
Ow1 K2 Ow5 94.5(8) 7_556 7_556
Ow1 K2 Ow5 54.5(8) 8 7_556
O4 K2 Ow5 120.1(7) . 7_556
O4 K2 Ow5 126.6(7) 2_656 7_556
Ow5 K2 Ow5 81.0(13) 3_545 7_556
O5 Si1 O2 112.07(4) . 7_556
O5 Si1 O4 110.01(5) . 8_455
O2 Si1 O4 109.31(4) 7_556 8_455
O5 Si1 O1 106.95(5) . .
O2 Si1 O1 109.91(5) 7_556 .
O4 Si1 O1 108.51(5) 8_455 .
O5 Si1 Ca1 111.94(3) . 7_556
O2 Si1 Ca1 34.06(3) 7_556 7_556
O4 Si1 Ca1 133.15(3) 8_455 7_556
O1 Si1 Ca1 78.08(4) . 7_556
O7 Si2 O3 111.37(4) . 2_657
O7 Si2 O6 111.17(5) . .
O3 Si2 O6 109.04(5) 2_657 .
O7 Si2 O4 106.88(4) . .
O3 Si2 O4 109.10(4) 2_657 .
O6 Si2 O4 109.20(6) . .
O7 Si2 K2 47.32(3) . .
O3 Si2 K2 127.86(4) 2_657 .
O6 Si2 K2 122.89(4) . .
O4 Si2 K2 59.64(3) . .
O7 Si3 O5 109.08(4) . .
O7 Si3 O3 111.89(4) . .
O5 Si3 O3 112.45(4) . .
O7 Si3 O2 113.54(4) . .
O5 Si3 O2 110.63(4) . .
O3 Si3 O2 99.04(4) . .
O7 Si3 Ca1 127.26(3) . .
O5 Si3 Ca1 123.66(3) . .
O3 Si3 Ca1 49.62(3) . .
O2 Si3 Ca1 49.42(3) . .
O7 Si3 K2 44.56(3) . .
O5 Si3 K2 77.98(4) . .
O3 Si3 K2 155.82(3) . .
O2 Si3 K2 97.14(3) . .
Ca1 Si3 K2 143.28(2) . .
Si1 O1 Si1 142.64(7) 6 .
Si1 O2 Si3 136.87(5) 7_556 .
Si1 O2 Ca1 124.25(4) 7_556 .
Si3 O2 Ca1 97.50(3) . .
Si2 O3 Si3 131.90(5) 2_657 .
Si2 O3 Ca1 129.36(4) 2_657 .
Si3 O3 Ca1 97.32(4) . .
Si1 O4 Si2 139.30(6) 8 .
Si1 O4 K2 126.88(4) 8 .
Si2 O4 K2 92.99(3) . .
Si1 O5 Si3 136.67(5) . .
Si2 O6 Si2 141.28(8) 6_565 .
Si2 O7 Si3 139.53(5) . .
Si2 O7 K2 107.05(4) . .
Si3 O7 K2 108.97(4) . .
Ow4 Ow1 Ca1 95.2(4) . .
Ow4 Ow1 Ow3 104.8(3) . 1_556
Ca1 Ow1 Ow3 125.17(19) . 1_556
Ow4 Ow1 Ow5 71.5(9) . 5_566
Ca1 Ow1 Ow5 101.3(6) . 5_566
Ow3 Ow1 Ow5 43.4(9) 1_556 5_566
Ow4 Ow1 K2 8.6(3) . 7_556
Ca1 Ow1 K2 103.58(7) . 7_556
Ow3 Ow1 K2 98.07(8) 1_556 7_556
Ow5 Ow1 K2 68.4(8) 5_566 7_556
Ow4 Ow1 Na2 8.6(3) . 7_556
Ca1 Ow1 Na2 103.58(7) . 7_556
Ow3 Ow1 Na2 98.07(8) 1_556 7_556
Ow5 Ow1 Na2 68.4(8) 5_566 7_556
K2 Ow1 Na2 0.00(6) 7_556 7_556
Ow4 Ow1 Ow1 105.9(3) . 6_565
Ca1 Ow1 Ow1 52.62(7) . 6_565
Ow3 Ow1 Ow1 72.79(16) 1_556 6_565
Ow5 Ow1 Ow1 58.1(5) 5_566 6_565
K2 Ow1 Ow1 109.26(6) 7_556 6_565
Na2 Ow1 Ow1 109.26(6) 7_556 6_565
Ow4 Ow1 Ow2 49.3(3) . .
Ca1 Ow1 Ow2 51.63(5) . .
Ow3 Ow1 Ow2 109.27(13) 1_556 .
Ow5 Ow1 Ow2 66.5(9) 5_566 .
K2 Ow1 Ow2 56.15(5) 7_556 .
Na2 Ow1 Ow2 56.15(5) 7_556 .
Ow1 Ow1 Ow2 61.88(6) 6_565 .
Ow4 Ow1 Ow4 14.5(6) . 2_556
Ca1 Ow1 Ow4 103.9(3) . 2_556
Ow3 Ow1 Ow4 90.4(3) 1_556 2_556
Ow5 Ow1 Ow4 58.9(8) 5_566 2_556
K2 Ow1 Ow4 9.5(2) 7_556 2_556
Na2 Ow1 Ow4 9.5(2) 7_556 2_556
Ow1 Ow1 Ow4 101.7(2) 6_565 2_556
Ow2 Ow1 Ow4 53.7(3) . 2_556
Ow4 Ow1 Ow3 108.4(3) . 5_566
Ca1 Ow1 Ow3 103.27(13) . 5_566
Ow3 Ow1 Ow3 22.0(3) 1_556 5_566
Ow5 Ow1 Ow3 37.2(9) 5_566 5_566
K2 Ow1 Ow3 104.07(7) 7_556 5_566
Na2 Ow1 Ow3 104.07(7) 7_556 5_566
Ow1 Ow1 Ow3 50.81(10) 6_565 5_566
Ow2 Ow1 Ow3 94.77(10) . 5_566
Ow4 Ow1 Ow3 94.8(3) 2_556 5_566
Ow5 Ow2 Ow4 97.2(8) . .
Ow5 Ow2 Ow4 97.2(8) . 6_565
Ow4 Ow2 Ow4 125.6(7) . 6_565
Ow5 Ow2 Ca1 156.3(17) . .
Ow4 Ow2 Ca1 93.5(3) . .
Ow4 Ow2 Ca1 93.5(3) 6_565 .
Ow5 Ow2 Na2 89.0(9) . 7_556
Ow4 Ow2 Na2 9.6(3) . 7_556
Ow4 Ow2 Na2 122.3(3) 6_565 7_556
Ca1 Ow2 Na2 103.00(6) . 7_556
Ow5 Ow2 K2 89.0(9) . 7_556
Ow4 Ow2 K2 9.6(3) . 7_556
Ow4 Ow2 K2 122.3(3) 6_565 7_556
Ca1 Ow2 K2 103.00(6) . 7_556
Na2 Ow2 K2 0.0 7_556 7_556
Ow5 Ow2 Na2 89.0(9) . 3_455
Ow4 Ow2 Na2 122.3(3) . 3_455
Ow4 Ow2 Na2 9.6(3) 6_565 3_455
Ca1 Ow2 Na2 103.00(6) . 3_455
Na2 Ow2 Na2 117.50(9) 7_556 3_455
K2 Ow2 Na2 117.50(9) 7_556 3_455
Ow5 Ow2 K2 89.0(9) . 3_455
Ow4 Ow2 K2 122.3(3) . 3_455
Ow4 Ow2 K2 9.6(3) 6_565 3_455
Ca1 Ow2 K2 103.00(6) . 3_455
Na2 Ow2 K2 117.50(9) 7_556 3_455
K2 Ow2 K2 117.50(9) 7_556 3_455
Na2 Ow2 K2 0.0 3_455 3_455
Ow5 Ow2 Ow4 81.9(11) . 2_556
Ow4 Ow2 Ow4 21.5(5) . 2_556
Ow4 Ow2 Ow4 112.8(3) 6_565 2_556
Ca1 Ow2 Ow4 113.1(3) . 2_556
Na2 Ow2 Ow4 12.4(2) 7_556 2_556
K2 Ow2 Ow4 12.4(2) 7_556 2_556
Na2 Ow2 Ow4 106.9(3) 3_455 2_556
K2 Ow2 Ow4 106.9(3) 3_455 2_556
Ow5 Ow2 Ow4 81.9(11) . 5_566
Ow4 Ow2 Ow4 112.8(3) . 5_566
Ow4 Ow2 Ow4 21.5(5) 6_565 5_566
Ca1 Ow2 Ow4 113.1(3) . 5_566
Na2 Ow2 Ow4 106.9(3) 7_556 5_566
K2 Ow2 Ow4 106.9(3) 7_556 5_566
Na2 Ow2 Ow4 12.4(2) 3_455 5_566
K2 Ow2 Ow4 12.4(2) 3_455 5_566
Ow4 Ow2 Ow4 95.7(5) 2_556 5_566
Ow5 Ow2 Ow2 88.0(17) . 5_566
Ow4 Ow2 Ow2 64.2(3) . 5_566
Ow4 Ow2 Ow2 64.2(3) 6_565 5_566
Ca1 Ow2 Ow2 115.69(13) . 5_566
Na2 Ow2 Ow2 58.75(4) 7_556 5_566
K2 Ow2 Ow2 58.75(4) 7_556 5_566
Na2 Ow2 Ow2 58.75(4) 3_455 5_566
K2 Ow2 Ow2 58.75(4) 3_455 5_566
Ow4 Ow2 Ow2 48.6(3) 2_556 5_566
Ow4 Ow2 Ow2 48.6(3) 5_566 5_566
Ow3 Ow3 Ow5 71.1(5) 5_565 .
Ow3 Ow3 Ow5 71.1(5) 5_565 5_565
Ow5 Ow3 Ow5 142.3(9) . 5_565
Ow3 Ow3 Ow1 107.21(16) 5_565 2_556
Ow5 Ow3 Ow1 69.5(11) . 2_556
Ow5 Ow3 Ow1 122.8(12) 5_565 2_556
Ow3 Ow3 Ow1 107.21(16) 5_565 1_554
Ow5 Ow3 Ow1 122.8(12) . 1_554
Ow5 Ow3 Ow1 69.5(11) 5_565 1_554
Ow1 Ow3 Ow1 145.6(3) 2_556 1_554
Ow3 Ow3 Ow1 50.81(11) 5_565 5_566
Ow5 Ow3 Ow1 55.5(10) . 5_566
Ow5 Ow3 Ow1 99.0(9) 5_565 5_566
Ow1 Ow3 Ow1 56.40(9) 2_556 5_566
Ow1 Ow3 Ow1 158.0(3) 1_554 5_566
Ow3 Ow3 Ow1 50.81(10) 5_565 6_564
Ow5 Ow3 Ow1 99.0(9) . 6_564
Ow5 Ow3 Ow1 55.5(10) 5_565 6_564
Ow1 Ow3 Ow1 158.0(3) 2_556 6_564
Ow1 Ow3 Ow1 56.40(9) 1_554 6_564
Ow1 Ow3 Ow1 101.6(2) 5_566 6_564
Ow3 Ow3 Ow2 79.03(12) 5_565 .
Ow5 Ow3 Ow2 10.0(8) . .
Ow5 Ow3 Ow2 149.5(6) 5_565 .
Ow1 Ow3 Ow2 71.83(6) 2_556 .
Ow1 Ow3 Ow2 115.11(6) 1_554 .
Ow1 Ow3 Ow2 65.23(8) 5_566 .
Ow1 Ow3 Ow2 100.28(13) 6_564 .
Ow3 Ow3 Ow2 79.03(12) 5_565 5_565
Ow5 Ow3 Ow2 149.5(6) . 5_565
Ow5 Ow3 Ow2 10.0(8) 5_565 5_565
Ow1 Ow3 Ow2 115.11(6) 2_556 5_565
Ow1 Ow3 Ow2 71.83(6) 1_554 5_565
Ow1 Ow3 Ow2 100.28(13) 5_566 5_565
Ow1 Ow3 Ow2 65.23(8) 6_564 5_565
Ow2 Ow3 Ow2 158.1(2) . 5_565
Ow3 Ow3 K2 114.51(10) 5_565 7
Ow5 Ow3 K2 164.3(11) . 7
Ow5 Ow3 K2 46.0(6) 5_565 7
Ow1 Ow3 K2 119.71(17) 2_556 7
Ow1 Ow3 K2 42.18(6) 1_554 7
Ow1 Ow3 K2 139.80(7) 5_566 7
Ow1 Ow3 K2 76.14(4) 6_564 7
Ow2 Ow3 K2 154.93(12) . 7
Ow2 Ow3 K2 41.59(4) 5_565 7
Ow3 Ow3 K2 114.51(10) 5_565 7_556
Ow5 Ow3 K2 46.0(6) . 7_556
Ow5 Ow3 K2 164.3(11) 5_565 7_556
Ow1 Ow3 K2 42.18(6) 2_556 7_556
Ow1 Ow3 K2 119.71(17) 1_554 7_556
Ow1 Ow3 K2 76.14(4) 5_566 7_556
Ow1 Ow3 K2 139.80(7) 6_564 7_556
Ow2 Ow3 K2 41.59(4) . 7_556
Ow2 Ow3 K2 154.93(12) 5_565 7_556
K2 Ow3 K2 130.99(19) 7 7_556
Na2 Ow4 K2 0.0(3) 7_556 7_556
Na2 Ow4 Ow4 28.3(12) 7_556 2_556
K2 Ow4 Ow4 28.3(12) 7_556 2_556
Na2 Ow4 Ow2 130.2(15) 7_556 .
K2 Ow4 Ow2 130.2(15) 7_556 .
Ow4 Ow4 Ow2 104.7(8) 2_556 .
Na2 Ow4 Ow1 136.0(18) 7_556 .
K2 Ow4 Ow1 136.0(18) 7_556 .
Ow4 Ow4 Ow1 132.1(19) 2_556 .
Ow2 Ow4 Ow1 81.3(4) . .
Na2 Ow4 Ow2 80.2(12) 7_556 5_566
K2 Ow4 Ow2 80.2(12) 7_556 5_566
Ow4 Ow4 Ow2 53.7(7) 2_556 5_566
Ow2 Ow4 Ow2 67.2(3) . 5_566
Ow1 Ow4 Ow2 88.6(4) . 5_566
Na2 Ow4 Ow5 103.3(17) 7_556 .
K2 Ow4 Ow5 103.3(17) 7_556 .
Ow4 Ow4 Ow5 83.0(14) 2_556 .
Ow2 Ow4 Ow5 30.0(7) . .
Ow1 Ow4 Ow5 111.3(8) . .
Ow2 Ow4 Ow5 67.5(8) 5_566 .
Na2 Ow4 Ow5 97.0(16) 7_556 5_566
K2 Ow4 Ow5 97.0(16) 7_556 5_566
Ow4 Ow4 Ow5 76.3(14) 2_556 5_566
Ow2 Ow4 Ow5 72.3(7) . 5_566
Ow1 Ow4 Ow5 60.2(9) . 5_566
Ow2 Ow4 Ow5 29.3(8) 5_566 5_566
Ow5 Ow4 Ow5 86.5(13) . 5_566
Na2 Ow4 Ow1 50.3(12) 7_556 2_556
K2 Ow4 Ow1 50.3(12) 7_556 2_556
Ow4 Ow4 Ow1 33.4(14) 2_556 2_556
Ow2 Ow4 Ow1 80.6(4) . 2_556
Ow1 Ow4 Ow1 149.0(5) . 2_556
Ow2 Ow4 Ow1 61.2(2) 5_566 2_556
Ow5 Ow4 Ow1 53.1(8) . 2_556
Ow5 Ow4 Ow1 90.3(9) 5_566 2_556
Na2 Ow4 Ca1 171.0(15) 7_556 .
K2 Ow4 Ca1 171.0(15) 7_556 .
Ow4 Ow4 Ca1 143.2(3) 2_556 .
Ow2 Ow4 Ca1 44.4(2) . .
Ow1 Ow4 Ca1 42.66(19) . .
Ow2 Ow4 Ca1 90.8(3) 5_566 .
Ow5 Ow4 Ca1 73.0(8) . .
Ow5 Ow4 Ca1 74.8(8) 5_566 .
Ow1 Ow4 Ca1 125.0(4) 2_556 .
Ow2 Ow5 Ow3 156.3(17) . .
Ow2 Ow5 Ow3 156.3(17) . 5_565
Ow3 Ow5 Ow3 37.7(9) . 5_565
Ow2 Ow5 Ow1 115.5(19) . 2_556
Ow3 Ow5 Ow1 67.0(10) . 2_556
Ow3 Ow5 Ow1 87.2(15) 5_565 2_556
Ow2 Ow5 Ow1 115.5(19) . 5_566
Ow3 Ow5 Ow1 87.2(15) . 5_566
Ow3 Ow5 Ow1 67.0(10) 5_565 5_566
Ow1 Ow5 Ow1 63.8(9) 2_556 5_566
Ow2 Ow5 Ow4 52.7(9) . 6_565
Ow3 Ow5 Ow4 150.4(13) . 6_565
Ow3 Ow5 Ow4 114.1(5) 5_565 6_565
Ow1 Ow5 Ow4 112.3(15) 2_556 6_565
Ow1 Ow5 Ow4 68.0(7) 5_566 6_565
Ow2 Ow5 Ow4 52.7(9) . .
Ow3 Ow5 Ow4 114.1(5) . .
Ow3 Ow5 Ow4 150.4(13) 5_565 .
Ow1 Ow5 Ow4 68.0(7) 2_556 .
Ow1 Ow5 Ow4 112.3(15) 5_566 .
Ow4 Ow5 Ow4 91.0(14) 6_565 .
Ow2 Ow5 Ow4 68.8(13) . 5_566
Ow3 Ow5 Ow4 134.8(16) . 5_566
Ow3 Ow5 Ow4 104.7(9) 5_565 5_566
Ow1 Ow5 Ow4 94.1(12) 2_556 5_566
Ow1 Ow5 Ow4 48.3(6) 5_566 5_566
Ow4 Ow5 Ow4 20.8(5) 6_565 5_566
Ow4 Ow5 Ow4 93.5(13) . 5_566
Ow2 Ow5 Ow4 68.8(13) . 2_556
Ow3 Ow5 Ow4 104.7(9) . 2_556
Ow3 Ow5 Ow4 134.8(16) 5_565 2_556
Ow1 Ow5 Ow4 48.3(6) 2_556 2_556
Ow1 Ow5 Ow4 94.1(12) 5_566 2_556
Ow4 Ow5 Ow4 93.5(13) 6_565 2_556
Ow4 Ow5 Ow4 20.8(5) . 2_556
Ow4 Ow5 Ow4 88.6(13) 5_566 2_556
Ow2 Ow5 Na2 62.8(10) . 3_455
Ow3 Ow5 Na2 140.8(14) . 3_455
Ow3 Ow5 Na2 106.4(6) 5_565 3_455
Ow1 Ow5 Na2 105.1(13) 2_556 3_455
Ow1 Ow5 Na2 57.2(5) 5_566 3_455
Ow4 Ow5 Na2 10.9(2) 6_565 3_455
Ow4 Ow5 Na2 95.9(13) . 3_455
Ow4 Ow5 Na2 11.1(2) 5_566 3_455
Ow4 Ow5 Na2 94.6(13) 2_556 3_455
Ow2 Ow5 K2 62.8(10) . 3_455
Ow3 Ow5 K2 140.8(14) . 3_455
Ow3 Ow5 K2 106.4(6) 5_565 3_455
Ow1 Ow5 K2 105.1(13) 2_556 3_455
Ow1 Ow5 K2 57.2(5) 5_566 3_455
Ow4 Ow5 K2 10.9(2) 6_565 3_455
Ow4 Ow5 K2 95.9(13) . 3_455
Ow4 Ow5 K2 11.1(2) 5_566 3_455
Ow4 Ow5 K2 94.6(13) 2_556 3_455
Na2 Ow5 K2 0.0 3_455 3_455
Ow2 Ow5 Na2 62.8(10) . 7_556
Ow3 Ow5 Na2 106.4(6) . 7_556
Ow3 Ow5 Na2 140.8(14) 5_565 7_556
Ow1 Ow5 Na2 57.2(5) 2_556 7_556
Ow1 Ow5 Na2 105.1(13) 5_566 7_556
Ow4 Ow5 Na2 95.9(13) 6_565 7_556
Ow4 Ow5 Na2 10.9(2) . 7_556
Ow4 Ow5 Na2 94.6(13) 5_566 7_556
Ow4 Ow5 Na2 11.1(2) 2_556 7_556
Na2 Ow5 Na2 99.0(13) 3_455 7_556
K2 Ow5 Na2 99.0(13) 3_455 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 Ow1 2.3663(17) 6_565
Ca1 Ow1 2.3663(17) .
Ca1 Ow2 2.436(2) .
Ca1 O2 2.4467(8) .
Ca1 O2 2.4467(8) 6_565
Ca1 O3 2.4530(8) 6_565
Ca1 O3 2.4530(8) .
Ca1 Al3 3.1937(4) 6_565
Ca1 Si3 3.1937(4) 6_565
Ca1 Si3 3.1937(4) .
Ca1 Ow4 3.477(11) .
K2 Ow4 0.604(11) 7_556
K2 Ow4 0.604(11) 8
K2 O7 2.7208(13) .
K2 O7 2.7208(13) 2_656
K2 Ow2 2.7640(19) 7_556
K2 Ow2 2.7640(19) 3_545
K2 Ow1 2.808(2) 7_556
K2 Ow1 2.808(2) 8
K2 O4 3.0573(14) .
K2 O4 3.0573(14) 2_656
K2 Ow5 3.11(3) 3_545
K2 Ow5 3.11(3) 7_556
Si1 O5 1.6076(8) .
Si1 O2 1.6143(8) 7_556
Si1 O4 1.6244(8) 8_455
Si1 O1 1.6297(4) .
Si1 Ca1 3.6108(4) 7_556
Si2 O7 1.6007(8) .
Si2 O3 1.6200(8) 2_657
Si2 O6 1.6215(5) .
Si2 O4 1.6288(8) .
Si3 O7 1.7290(8) .
Si3 O5 1.7389(8) .
Si3 O3 1.7564(8) .
Si3 O2 1.7579(8) .
O1 Si1 1.6297(4) 6
O2 Si1 1.6143(8) 7_556
O3 Si2 1.6200(8) 2_657
O4 Si1 1.6244(8) 8
O6 Si2 1.6215(5) 6_565
Ow1 Ow4 2.342(14) .
Ow1 Ow3 2.674(3) 1_556
Ow1 Ow5 2.72(4) 5_566
Ow1 K2 2.808(2) 7_556
Ow1 Na2 2.808(2) 7_556
Ow1 Ow1 2.873(5) 6_565
Ow1 Ow2 3.048(3) .
Ow1 Ow4 3.155(13) 2_556
Ow1 Ow3 3.295(6) 5_566
Ow2 Ow5 1.47(4) .
Ow2 Ow4 2.336(13) .
Ow2 Ow4 2.336(13) 6_565
Ow2 Na2 2.7640(19) 7_556
Ow2 K2 2.7640(19) 7_556
Ow2 Na2 2.7640(19) 3_455
Ow2 K2 2.7640(19) 3_455
Ow2 Ow4 2.802(13) 2_556
Ow2 Ow4 2.802(13) 5_566
Ow2 Ow2 2.868(5) 5_566
Ow3 Ow3 1.291(15) 5_565
Ow3 Ow5 2.00(4) .
Ow3 Ow5 2.00(4) 5_565
Ow3 Ow1 2.674(3) 2_556
Ow3 Ow1 2.674(3) 1_554
Ow3 Ow1 3.295(6) 5_566
Ow3 Ow1 3.295(6) 6_564
Ow3 Ow2 3.393(3) 5_565
Ow3 K2 4.140(3) 7
Ow3 K2 4.140(3) 7_556
Ow4 Na2 0.604(11) 7_556
Ow4 K2 0.604(11) 7_556
Ow4 Ow4 1.06(2) 2_556
Ow4 Ow2 2.802(13) 5_566
Ow4 Ow5 2.91(3) .
Ow4 Ow5 2.97(3) 5_566
Ow4 Ow1 3.155(13) 2_556
Ow5 Ow3 2.00(4) 5_565
Ow5 Ow1 2.72(4) 2_556
Ow5 Ow1 2.72(4) 5_566
Ow5 Ow4 2.91(3) 6_565
Ow5 Ow4 2.97(3) 5_566
Ow5 Ow4 2.97(3) 2_556
Ow5 Na2 3.11(3) 3_455
Ow5 K2 3.11(3) 3_455
Ow5 Na2 3.11(3) 7_556
