#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:14:19 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548096.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_1548096
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 H23.94 K1.03 Na1.44 O59.97 Si16.07'
_chemical_formula_weight         1831.80
_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                 111.190(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.6411(10)
_cell_length_b                   13.1461(11)
_cell_length_c                   7.5199(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1349.52(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'relative humidity 30%'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13415
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    1.002
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+0.5497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                1968
_reflns_number_total             2313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            l_g_0.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Data collection conditions added'
_cod_original_cell_volume        1349.52(17)
_cod_database_code               1548096
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 0.23106(4) 0.5000 0.75661(8) 0.01799(11) Uani 0.68 2 d SP . .
Na1 Na 0.23106(4) 0.5000 0.75661(8) 0.01799(11) Uani 0.32 2 d SP . .
K2 K 0.5000 0.18120(18) 0.5000 0.0416(6) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.18120(18) 0.5000 0.0416(6) Uani 0.04 2 d SP . .
Si1 Si 0.23883(3) 0.11723(3) 0.65147(5) 0.00962(8) Uani 1 1 d . . .
Si2 Si 0.57922(3) 0.38401(3) 0.82106(6) 0.01050(8) Uani 1 1 d . . .
Si3 Si 0.36865(3) 0.30906(3) 0.76845(6) 0.01055(9) Uani 0.01 1 d P . .
Al3 Al 0.36865(3) 0.30906(3) 0.76845(6) 0.01055(9) Uani 0.99 1 d P . .
O1 O 0.26278(12) 0.0000 0.7215(2) 0.0161(3) Uani 1 2 d S . .
O2 O 0.28544(8) 0.37512(8) 0.57510(15) 0.0151(2) Uani 1 1 d . . .
O3 O 0.35460(8) 0.38005(8) 0.95412(16) 0.0158(2) Uani 1 1 d . . .
O4 O 0.64424(8) 0.34492(9) 0.69821(16) 0.0172(2) Uani 1 1 d . . .
O5 O 0.33360(8) 0.18330(8) 0.77023(15) 0.0160(2) Uani 1 1 d . . .
O6 O 0.54510(12) 0.5000 0.7616(2) 0.0164(3) Uani 1 2 d S . .
O7 O 0.48703(8) 0.30986(9) 0.77135(16) 0.0171(2) Uani 1 1 d . . .
Ow1 H2O 0.1213(2) 0.3954(3) 0.8403(5) 0.0914(14) Uani 0.772(6) 1 d P . .
Ow2 H2O 0.0858(2) 0.5000 0.4618(5) 0.0517(15) Uani 0.638(8) 2 d SP . .
Ow3 H2O 0.0000 0.4394(5) 0.0000 0.057(2) Uani 0.414(8) 2 d SP . .
Ow4 H2O 0.0662(12) 0.3659(12) 0.589(2) 0.102(7) Uiso 0.198(8) 1 d P . .
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 71.1(2) . 6_565
Ow1 Ca1 O2 98.50(11) . .
Ow1 Ca1 O2 158.15(8) 6_565 .
Ow1 Ca1 O2 158.15(8) . 6_565
Ow1 Ca1 O2 98.50(11) 6_565 6_565
O2 Ca1 O2 84.36(6) . 6_565
Ow1 Ca1 O3 129.44(9) . 6_565
Ow1 Ca1 O3 83.59(8) 6_565 6_565
O2 Ca1 O3 116.86(5) . 6_565
O2 Ca1 O3 65.72(4) 6_565 6_565
Ow1 Ca1 O3 83.59(8) . .
Ow1 Ca1 O3 129.44(9) 6_565 .
O2 Ca1 O3 65.72(4) . .
O2 Ca1 O3 116.86(5) 6_565 .
O3 Ca1 O3 79.97(5) 6_565 .
Ow1 Ca1 Ow2 77.89(10) . .
Ow1 Ca1 Ow2 77.89(10) 6_565 .
O2 Ca1 Ow2 81.18(7) . .
O2 Ca1 Ow2 81.18(7) 6_565 .
O3 Ca1 Ow2 139.01(3) 6_565 .
O3 Ca1 Ow2 139.01(3) . .
Ow1 Ca1 Ow4 38.8(3) . .
Ow1 Ca1 Ow4 86.0(3) 6_565 .
O2 Ca1 Ow4 74.6(3) . .
O2 Ca1 Ow4 123.8(3) 6_565 .
O3 Ca1 Ow4 167.0(3) 6_565 .
O3 Ca1 Ow4 100.9(3) . .
Ow2 Ca1 Ow4 44.8(3) . .
Ow1 Ca1 Ow4 86.0(3) . 6_565
Ow1 Ca1 Ow4 38.8(3) 6_565 6_565
O2 Ca1 Ow4 123.8(3) . 6_565
O2 Ca1 Ow4 74.6(3) 6_565 6_565
O3 Ca1 Ow4 100.9(3) 6_565 6_565
O3 Ca1 Ow4 167.0(3) . 6_565
Ow2 Ca1 Ow4 44.8(3) . 6_565
Ow4 Ca1 Ow4 75.4(6) . 6_565
Ow1 Ca1 Al3 158.39(10) . 6_565
Ow1 Ca1 Al3 91.03(10) 6_565 6_565
O2 Ca1 Al3 102.32(3) . 6_565
O2 Ca1 Al3 32.85(3) 6_565 6_565
O3 Ca1 Al3 32.87(3) 6_565 6_565
O3 Ca1 Al3 99.69(3) . 6_565
Ow2 Ca1 Al3 110.88(5) . 6_565
Ow4 Ca1 Al3 155.6(3) . 6_565
Ow4 Ca1 Al3 87.2(3) 6_565 6_565
Ow1 Ca1 Si3 158.39(10) . 6_565
Ow1 Ca1 Si3 91.03(10) 6_565 6_565
O2 Ca1 Si3 102.32(3) . 6_565
O2 Ca1 Si3 32.85(3) 6_565 6_565
O3 Ca1 Si3 32.87(3) 6_565 6_565
O3 Ca1 Si3 99.69(3) . 6_565
Ow2 Ca1 Si3 110.88(5) . 6_565
Ow4 Ca1 Si3 155.6(3) . 6_565
Ow4 Ca1 Si3 87.2(3) 6_565 6_565
Al3 Ca1 Si3 0.000(19) 6_565 6_565
Ow4 K2 Ow4 114.3(16) 7_556 8
Ow4 K2 O7 120.2(8) 7_556 .
Ow4 K2 O7 100.0(8) 8 .
Ow4 K2 O7 100.0(8) 7_556 2_656
Ow4 K2 O7 120.2(8) 8 2_656
O7 K2 O7 102.74(9) . 2_656
Ow4 K2 Ow1 28.7(8) 7_556 7_556
Ow4 K2 Ow1 118.5(8) 8 7_556
O7 K2 Ow1 137.59(9) . 7_556
O7 K2 Ow1 73.91(6) 2_656 7_556
Ow4 K2 Ow1 118.5(8) 7_556 8
Ow4 K2 Ow1 28.7(8) 8 8
O7 K2 Ow1 73.91(6) . 8
O7 K2 Ow1 137.59(9) 2_656 8
Ow1 K2 Ow1 136.65(17) 7_556 8
Ow4 K2 Ow2 43.0(8) 7_556 7_556
Ow4 K2 Ow2 78.1(8) 8 7_556
O7 K2 Ow2 107.61(8) . 7_556
O7 K2 Ow2 140.96(9) 2_656 7_556
Ow1 K2 Ow2 67.16(10) 7_556 7_556
Ow1 K2 Ow2 75.51(12) 8 7_556
Ow4 K2 Ow2 78.1(8) 7_556 3_545
Ow4 K2 Ow2 43.0(8) 8 3_545
O7 K2 Ow2 140.96(9) . 3_545
O7 K2 Ow2 107.61(8) 2_656 3_545
Ow1 K2 Ow2 75.51(12) 7_556 3_545
Ow1 K2 Ow2 67.16(10) 8 3_545
Ow2 K2 Ow2 60.37(14) 7_556 3_545
Ow4 K2 O4 167.1(8) 7_556 .
Ow4 K2 O4 78.6(8) 8 .
O7 K2 O4 53.67(5) . .
O7 K2 O4 72.46(6) 2_656 .
Ow1 K2 O4 146.34(8) 7_556 .
Ow1 K2 O4 72.33(8) 8 .
Ow2 K2 O4 146.31(8) 7_556 .
Ow2 K2 O4 113.93(7) 3_545 .
Ow4 K2 O4 78.6(8) 7_556 2_656
Ow4 K2 O4 167.1(8) 8 2_656
O7 K2 O4 72.46(6) . 2_656
O7 K2 O4 53.67(5) 2_656 2_656
Ow1 K2 O4 72.33(8) 7_556 2_656
Ow1 K2 O4 146.34(8) 8 2_656
Ow2 K2 O4 113.93(7) 7_556 2_656
Ow2 K2 O4 146.31(8) 3_545 2_656
O4 K2 O4 88.56(8) . 2_656
Ow4 K2 Si2 144.7(8) 7_556 .
Ow4 K2 Si2 90.6(8) 8 .
O7 K2 Si2 26.00(3) . .
O7 K2 Si2 87.02(6) 2_656 .
Ow1 K2 Si2 150.42(10) 7_556 .
Ow1 K2 Si2 72.11(7) 8 .
Ow2 K2 Si2 129.51(7) 7_556 .
Ow2 K2 Si2 132.86(7) 3_545 .
O4 K2 Si2 27.71(3) . .
O4 K2 Si2 78.17(6) 2_656 .
Ow4 K2 Si2 90.6(8) 7_556 2_656
Ow4 K2 Si2 144.7(8) 8 2_656
O7 K2 Si2 87.02(6) . 2_656
O7 K2 Si2 26.00(3) 2_656 2_656
Ow1 K2 Si2 72.11(7) 7_556 2_656
Ow1 K2 Si2 150.42(10) 8 2_656
Ow2 K2 Si2 132.86(7) 7_556 2_656
Ow2 K2 Si2 129.51(7) 3_545 2_656
O4 K2 Si2 78.17(6) . 2_656
O4 K2 Si2 27.71(3) 2_656 2_656
Si2 K2 Si2 80.81(5) . 2_656
O5 Si1 O2 111.70(6) . 7_556
O5 Si1 O4 110.28(6) . 8_455
O2 Si1 O4 109.26(6) 7_556 8_455
O5 Si1 O1 106.89(7) . .
O2 Si1 O1 109.92(7) 7_556 .
O4 Si1 O1 108.74(8) 8_455 .
O5 Si1 Ca1 110.97(5) . 7_556
O2 Si1 Ca1 34.36(4) 7_556 7_556
O4 Si1 Ca1 133.78(5) 8_455 7_556
O1 Si1 Ca1 77.98(6) . 7_556
O7 Si2 O6 111.14(7) . .
O7 Si2 O3 111.20(6) . 2_657
O6 Si2 O3 109.15(7) . 2_657
O7 Si2 O4 107.00(6) . .
O6 Si2 O4 109.01(8) . .
O3 Si2 O4 109.28(6) 2_657 .
O7 Si2 K2 48.09(4) . .
O6 Si2 K2 122.36(6) . .
O3 Si2 K2 128.34(5) 2_657 .
O4 Si2 K2 59.01(4) . .
O7 Si3 O5 107.74(6) . .
O7 Si3 O3 113.16(6) . .
O5 Si3 O3 112.44(6) . .
O7 Si3 O2 113.66(6) . .
O5 Si3 O2 111.11(5) . .
O3 Si3 O2 98.65(6) . .
O7 Si3 Ca1 127.95(4) . .
O5 Si3 Ca1 124.30(4) . .
O3 Si3 Ca1 49.48(4) . .
O2 Si3 Ca1 49.18(4) . .
O7 Si3 K2 44.31(4) . .
O5 Si3 K2 77.43(5) . .
O3 Si3 K2 156.95(4) . .
O2 Si3 K2 96.67(4) . .
Ca1 Si3 K2 142.72(3) . .
Si1 O1 Si1 142.94(10) 6 .
Si1 O2 Si3 136.79(7) 7_556 .
Si1 O2 Ca1 123.78(6) 7_556 .
Si3 O2 Ca1 97.97(5) . .
Si2 O3 Si3 130.66(7) 2_657 .
Si2 O3 Ca1 130.09(6) 2_657 .
Si3 O3 Ca1 97.65(5) . .
Si1 O4 Si2 138.04(8) 8 .
Si1 O4 K2 127.79(6) 8 .
Si2 O4 K2 93.28(5) . .
Si1 O5 Si3 135.26(7) . .
Si2 O6 Si2 141.21(11) 6_565 .
Si2 O7 Si3 140.12(8) . .
Si2 O7 K2 105.91(6) . .
Si3 O7 K2 109.28(5) . .
Ow4 Ow1 Ca1 86.3(5) . .
Ow4 Ow1 Ow3 114.7(5) . 1_556
Ca1 Ow1 Ow3 130.6(2) . 1_556
Ow4 Ow1 Na2 17.6(5) . 7_556
Ca1 Ow1 Na2 103.86(12) . 7_556
Ow3 Ow1 Na2 101.41(11) 1_556 7_556
Ow4 Ow1 K2 17.6(5) . 7_556
Ca1 Ow1 K2 103.86(12) . 7_556
Ow3 Ow1 K2 101.41(11) 1_556 7_556
Na2 Ow1 K2 0.00(9) 7_556 7_556
Ow4 Ow1 Ow1 102.4(5) . 6_565
Ca1 Ow1 Ow1 54.47(10) . 6_565
Ow3 Ow1 Ow1 76.86(18) 1_556 6_565
Na2 Ow1 Ow1 111.68(8) 7_556 6_565
K2 Ow1 Ow1 111.68(8) 7_556 6_565
Ow4 Ow1 Ow2 41.9(5) . .
Ca1 Ow1 Ow2 52.36(8) . .
Ow3 Ow1 Ow2 115.33(16) 1_556 .
Na2 Ow1 Ow2 56.89(8) 7_556 .
K2 Ow1 Ow2 56.89(8) 7_556 .
Ow1 Ow1 Ow2 63.03(8) 6_565 .
Ow4 Ow1 Ow3 115.3(5) . 5_566
Ca1 Ow1 Ow3 102.77(15) . 5_566
Ow3 Ow1 Ow3 28.1(3) 1_556 5_566
Na2 Ow1 Ow3 109.36(10) 7_556 5_566
K2 Ow1 Ow3 109.36(10) 7_556 5_566
Ow1 Ow1 Ow3 48.76(10) 6_565 5_566
Ow2 Ow1 Ow3 96.36(12) . 5_566
Ow4 Ow1 Ow2 55.1(5) . 5_566
Ca1 Ow1 Ow2 96.65(10) . 5_566
Ow3 Ow1 Ow2 67.20(11) 1_556 5_566
Na2 Ow1 Ow2 52.65(7) 7_556 5_566
K2 Ow1 Ow2 52.65(7) 7_556 5_566
Ow1 Ow1 Ow2 65.81(6) 6_565 5_566
Ow2 Ow1 Ow2 51.11(12) . 5_566
Ow3 Ow1 Ow2 60.17(9) 5_566 5_566
Ow4 Ow1 Ow4 24.1(8) . 2_556
Ca1 Ow1 Ow4 101.9(3) . 2_556
Ow3 Ow1 Ow4 90.7(3) 1_556 2_556
Na2 Ow1 Ow4 17.0(3) 7_556 2_556
K2 Ow1 Ow4 17.0(3) 7_556 2_556
Ow1 Ow1 Ow4 96.5(3) 6_565 2_556
Ow2 Ow1 Ow4 50.1(3) . 2_556
Ow3 Ow1 Ow4 93.7(3) 5_566 2_556
Ow2 Ow1 Ow4 35.6(3) 5_566 2_556
Ow4 Ow2 Ow4 116.5(9) 6_565 .
Ow4 Ow2 Ca1 78.6(4) 6_565 .
Ow4 Ow2 Ca1 78.6(4) . .
Ow4 Ow2 Na2 22.1(4) 6_565 3_455
Ow4 Ow2 Na2 122.9(5) . 3_455
Ca1 Ow2 Na2 100.64(9) . 3_455
Ow4 Ow2 K2 22.1(4) 6_565 3_455
Ow4 Ow2 K2 122.9(5) . 3_455
Ca1 Ow2 K2 100.64(9) . 3_455
Na2 Ow2 K2 0.0 3_455 3_455
Ow4 Ow2 Na2 122.9(5) 6_565 7_556
Ow4 Ow2 Na2 22.1(4) . 7_556
Ca1 Ow2 Na2 100.64(9) . 7_556
Na2 Ow2 Na2 119.63(14) 3_455 7_556
K2 Ow2 Na2 119.63(14) 3_455 7_556
Ow4 Ow2 K2 122.9(5) 6_565 7_556
Ow4 Ow2 K2 22.1(4) . 7_556
Ca1 Ow2 K2 100.64(9) . 7_556
Na2 Ow2 K2 119.63(14) 3_455 7_556
K2 Ow2 K2 119.63(14) 3_455 7_556
Na2 Ow2 K2 0.0 7_556 7_556
Ow4 Ow2 Ow4 111.6(5) 6_565 2_556
Ow4 Ow2 Ow4 44.0(7) . 2_556
Ca1 Ow2 Ow4 121.2(4) . 2_556
Na2 Ow2 Ow4 101.1(4) 3_455 2_556
K2 Ow2 Ow4 101.1(4) 3_455 2_556
Na2 Ow2 Ow4 23.9(3) 7_556 2_556
K2 Ow2 Ow4 23.9(3) 7_556 2_556
Ow4 Ow2 Ow4 44.0(7) 6_565 5_566
Ow4 Ow2 Ow4 111.6(5) . 5_566
Ca1 Ow2 Ow4 121.2(4) . 5_566
Na2 Ow2 Ow4 23.9(3) 3_455 5_566
K2 Ow2 Ow4 23.9(3) 3_455 5_566
Na2 Ow2 Ow4 101.1(4) 7_556 5_566
K2 Ow2 Ow4 101.1(4) 7_556 5_566
Ow4 Ow2 Ow4 79.6(7) 2_556 5_566
Ow4 Ow2 Ow2 67.6(5) 6_565 5_566
Ow4 Ow2 Ow2 67.6(5) . 5_566
Ca1 Ow2 Ow2 111.5(2) . 5_566
Na2 Ow2 Ow2 59.82(7) 3_455 5_566
K2 Ow2 Ow2 59.82(7) 3_455 5_566
Na2 Ow2 Ow2 59.82(7) 7_556 5_566
K2 Ow2 Ow2 59.82(7) 7_556 5_566
Ow4 Ow2 Ow2 44.1(3) 2_556 5_566
Ow4 Ow2 Ow2 44.1(3) 5_566 5_566
Ow4 Ow2 Ow1 35.7(5) 6_565 6_565
Ow4 Ow2 Ow1 87.6(5) . 6_565
Ca1 Ow2 Ow1 49.74(8) . 6_565
Na2 Ow2 Ow1 55.96(8) 3_455 6_565
K2 Ow2 Ow1 55.96(8) 3_455 6_565
Na2 Ow2 Ow1 102.96(14) 7_556 6_565
K2 Ow2 Ow1 102.96(14) 7_556 6_565
Ow4 Ow2 Ow1 106.0(4) 2_556 6_565
Ow4 Ow2 Ow1 72.3(3) 5_566 6_565
Ow2 Ow2 Ow1 70.51(15) 5_566 6_565
Ow3 Ow3 Ow1 103.14(17) 5_565 2_556
Ow3 Ow3 Ow1 103.14(17) 5_565 1_554
Ow1 Ow3 Ow1 153.7(4) 2_556 1_554
Ow3 Ow3 Ow1 48.76(10) 5_565 6_564
Ow1 Ow3 Ow1 151.9(3) 2_556 6_564
Ow1 Ow3 Ow1 54.38(13) 1_554 6_564
Ow3 Ow3 Ow1 48.76(10) 5_565 5_566
Ow1 Ow3 Ow1 54.38(13) 2_556 5_566
Ow1 Ow3 Ow1 151.9(3) 1_554 5_566
Ow1 Ow3 Ow1 97.5(2) 6_564 5_566
Ow3 Ow3 Ow2 76.17(12) 5_565 .
Ow1 Ow3 Ow2 68.11(9) 2_556 .
Ow1 Ow3 Ow2 118.78(9) 1_554 .
Ow1 Ow3 Ow2 99.92(15) 6_564 .
Ow1 Ow3 Ow2 60.83(9) 5_566 .
Ow3 Ow3 Ow2 76.17(12) 5_565 5_565
Ow1 Ow3 Ow2 118.78(9) 2_556 5_565
Ow1 Ow3 Ow2 68.11(9) 1_554 5_565
Ow1 Ow3 Ow2 60.83(9) 6_564 5_565
Ow1 Ow3 Ow2 99.92(15) 5_566 5_565
Ow2 Ow3 Ow2 152.3(2) . 5_565
Ow3 Ow3 K2 112.86(10) 5_565 7
Ow1 Ow3 K2 125.39(17) 2_556 7
Ow1 Ow3 K2 40.91(8) 1_554 7
Ow1 Ow3 K2 74.98(5) 6_564 7
Ow1 Ow3 K2 140.48(10) 5_566 7
Ow2 Ow3 K2 157.98(10) . 7
Ow2 Ow3 K2 42.15(5) 5_565 7
Ow3 Ow3 K2 112.86(10) 5_565 7_556
Ow1 Ow3 K2 40.91(8) 2_556 7_556
Ow1 Ow3 K2 125.39(17) 1_554 7_556
Ow1 Ow3 K2 140.48(10) 6_564 7_556
Ow1 Ow3 K2 74.98(5) 5_566 7_556
Ow2 Ow3 K2 42.15(5) . 7_556
Ow2 Ow3 K2 157.98(10) 5_565 7_556
K2 Ow3 K2 134.28(19) 7 7_556
Na2 Ow4 K2 0.0(2) 7_556 7_556
Na2 Ow4 Ow1 133.7(13) 7_556 .
K2 Ow4 Ow1 133.7(13) 7_556 .
Na2 Ow4 Ow4 32.9(8) 7_556 2_556
K2 Ow4 Ow4 32.9(8) 7_556 2_556
Ow1 Ow4 Ow4 133.2(14) . 2_556
Na2 Ow4 Ow2 114.9(11) 7_556 .
K2 Ow4 Ow2 114.9(11) 7_556 .
Ow1 Ow4 Ow2 102.4(7) . .
Ow4 Ow4 Ow2 87.3(7) 2_556 .
Na2 Ow4 Ow2 78.1(8) 7_556 5_566
K2 Ow4 Ow2 78.1(8) 7_556 5_566
Ow1 Ow4 Ow2 92.3(6) . 5_566
Ow4 Ow4 Ow2 48.7(5) 2_556 5_566
Ow2 Ow4 Ow2 68.4(5) . 5_566
Na2 Ow4 Ca1 170.9(12) 7_556 .
K2 Ow4 Ca1 170.9(12) 7_556 .
Ow1 Ow4 Ca1 54.9(4) . .
Ow4 Ow4 Ca1 141.3(4) 2_556 .
Ow2 Ow4 Ca1 56.6(4) . .
Ow2 Ow4 Ca1 100.1(5) 5_566 .
Na2 Ow4 Ow1 44.5(6) 7_556 2_556
K2 Ow4 Ow1 44.5(6) 7_556 2_556
Ow1 Ow4 Ow1 149.8(8) . 2_556
Ow4 Ow4 Ow1 22.7(7) 2_556 2_556
Ow2 Ow4 Ow1 70.5(4) . 2_556
Ow2 Ow4 Ow1 57.6(3) 5_566 2_556
Ca1 Ow4 Ow1 127.1(5) . 2_556
Na2 Ow4 K2 109.8(9) 7_556 3_455
K2 Ow4 K2 109.8(9) 7_556 3_455
Ow1 Ow4 K2 86.9(5) . 3_455
Ow4 Ow4 K2 77.0(2) 2_556 3_455
Ow2 Ow4 K2 32.9(3) . 3_455
Ow2 Ow4 K2 39.5(2) 5_566 3_455
Ca1 Ow4 K2 65.2(3) . 3_455
Ow1 Ow4 K2 71.4(3) 2_556 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 Ow1 2.367(3) .
Ca1 Ow1 2.367(3) 6_565
Ca1 O2 2.4449(12) .
Ca1 O2 2.4449(12) 6_565
Ca1 O3 2.4540(12) 6_565
Ca1 O3 2.4540(12) .
Ca1 Ow2 2.456(3) .
Ca1 Ow4 2.885(16) .
Ca1 Ow4 2.885(16) 6_565
Ca1 Al3 3.1996(6) 6_565
Ca1 Si3 3.1996(6) 6_565
K2 Ow4 1.141(16) 7_556
K2 Ow4 1.141(16) 8
K2 O7 2.7094(19) .
K2 O7 2.7094(19) 2_656
K2 Ow1 2.726(3) 7_556
K2 Ow1 2.726(3) 8
K2 Ow2 2.756(3) 7_556
K2 Ow2 2.756(3) 3_545
K2 O4 3.006(2) .
K2 O4 3.006(2) 2_656
K2 Si2 3.5011(18) .
K2 Si2 3.5011(18) 2_656
Si1 O5 1.6067(11) .
Si1 O2 1.6130(11) 7_556
Si1 O4 1.6250(12) 8_455
Si1 O1 1.6254(6) .
Si1 Ca1 3.6007(7) 7_556
Si2 O7 1.5959(12) .
Si2 O6 1.6166(7) .
Si2 O3 1.6173(11) 2_657
Si2 O4 1.6307(12) .
Si3 O7 1.7254(12) .
Si3 O5 1.7325(12) .
Si3 O3 1.7522(12) .
Si3 O2 1.7527(12) .
O1 Si1 1.6254(6) 6
O2 Si1 1.6130(11) 7_556
O3 Si2 1.6173(11) 2_657
O4 Si1 1.6250(12) 8
O6 Si2 1.6166(7) 6_565
Ow1 Ow4 1.810(16) .
Ow1 Ow3 2.544(4) 1_556
Ow1 Na2 2.726(3) 7_556
Ow1 K2 2.726(3) 7_556
Ow1 Ow1 2.750(7) 6_565
Ow1 Ow2 3.032(4) .
Ow1 Ow3 3.295(6) 5_566
Ow1 Ow2 3.356(4) 5_566
Ow1 Ow4 3.420(16) 2_556
Ow2 Ow4 2.074(16) 6_565
Ow2 Ow4 2.074(16) .
Ow2 Na2 2.756(3) 3_455
Ow2 K2 2.756(3) 3_455
Ow2 Na2 2.756(3) 7_556
Ow2 K2 2.756(3) 7_556
Ow2 Ow4 2.756(16) 2_556
Ow2 Ow4 2.756(16) 5_566
Ow2 Ow2 2.771(7) 5_566
Ow2 Ow1 3.032(4) 6_565
Ow3 Ow3 1.594(14) 5_565
Ow3 Ow1 2.544(4) 2_556
Ow3 Ow1 2.544(4) 1_554
Ow3 Ow1 3.295(6) 6_564
Ow3 Ow1 3.295(6) 5_566
Ow3 Ow2 3.335(4) 5_565
Ow3 K2 4.080(3) 7
Ow3 K2 4.080(3) 7_556
Ow4 Na2 1.141(16) 7_556
Ow4 K2 1.141(16) 7_556
Ow4 Ow4 1.92(3) 2_556
Ow4 Ow2 2.756(16) 5_566
Ow4 Ow1 3.420(16) 2_556
Ow4 K2 4.255(16) 3_455
