#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:21:33 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548099.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_1548099
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 H26.78 K1.03 Na1.44 O61.39 Si16.07'
_chemical_formula_weight         1857.38
_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                 110.896(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.7039(14)
_cell_length_b                   13.2046(9)
_cell_length_c                   7.5430(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1368.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      water
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0591
_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            13850
_diffrn_reflns_theta_full        31.83
_diffrn_reflns_theta_max         31.83
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.991
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0503
_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)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1835
_reflns_number_total             2362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_wat_new.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Data collection conditions added'
_cod_original_cell_volume        1368.22(19)
_cod_database_code               1548099
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 0.23457(6) 0.5000 0.76081(12) 0.01758(18) Uani 0.68 2 d SP . .
Na1 Na 0.23457(6) 0.5000 0.76081(12) 0.01758(18) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1799(3) 0.5000 0.0304(8) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1799(3) 0.5000 0.0304(8) Uani 0.04 2 d SP . .
Si1 Si 0.23789(5) 0.11708(5) 0.65050(8) 0.00968(13) Uani 1 1 d . . .
Si2 Si 0.57814(5) 0.38400(5) 0.82091(8) 0.01053(13) Uani 1 1 d . . .
Si3 Si 0.36870(5) 0.30853(5) 0.76747(9) 0.01046(14) Uani 0.01 1 d P . .
Al3 Al 0.36870(5) 0.30853(5) 0.76747(9) 0.01046(14) Uani 0.99 1 d P . .
O1 O 0.26232(18) 0.0000 0.7205(3) 0.0156(5) Uani 1 2 d S . .
O2 O 0.28647(12) 0.37528(12) 0.5755(2) 0.0148(3) Uani 1 1 d . . .
O3 O 0.35667(13) 0.37925(12) 0.9549(2) 0.0161(4) Uani 1 1 d . . .
O4 O 0.64360(12) 0.34634(13) 0.6991(2) 0.0170(4) Uani 1 1 d . . .
O5 O 0.33138(12) 0.18355(12) 0.7682(2) 0.0158(4) Uani 1 1 d . . .
O6 O 0.54386(18) 0.5000 0.7638(3) 0.0154(5) Uani 1 2 d S . .
O7 O 0.48682(12) 0.30955(13) 0.7700(2) 0.0162(4) Uani 1 1 d . . .
Ow1 H2O 0.1286(3) 0.3922(3) 0.8478(5) 0.0809(16) Uani 0.811(7) 1 d P . .
Ow2 H2O 0.0900(3) 0.5000 0.4705(6) 0.0437(16) Uani 0.696(9) 2 d SP . .
Ow3 H2O 0.0000 0.4488(9) 0.0000 0.093(5) Uani 0.450(11) 2 d SP . .
Ow4 H2O 0.0376(15) 0.3436(14) 0.547(3) 0.122(10) Uiso 0.239(8) 1 d P . .
Ow5 H2O 0.043(5) 0.5000 0.279(9) 0.12(3) Uiso 0.103(14) 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 73.9(2) 6_565 .
Ow1 Ca1 Ow2 78.51(12) 6_565 .
Ow1 Ca1 Ow2 78.51(12) . .
Ow1 Ca1 O2 97.08(12) 6_565 6_565
Ow1 Ca1 O2 158.55(10) . 6_565
Ow2 Ca1 O2 80.65(9) . 6_565
Ow1 Ca1 O2 158.55(10) 6_565 .
Ow1 Ca1 O2 97.08(12) . .
Ow2 Ca1 O2 80.65(9) . .
O2 Ca1 O2 84.42(8) 6_565 .
Ow1 Ca1 O3 81.83(11) 6_565 6_565
Ow1 Ca1 O3 129.65(10) . 6_565
Ow2 Ca1 O3 138.59(5) . 6_565
O2 Ca1 O3 66.03(5) 6_565 6_565
O2 Ca1 O3 117.77(7) . 6_565
Ow1 Ca1 O3 129.65(10) 6_565 .
Ow1 Ca1 O3 81.83(11) . .
Ow2 Ca1 O3 138.59(5) . .
O2 Ca1 O3 117.77(7) 6_565 .
O2 Ca1 O3 66.03(5) . .
O3 Ca1 O3 80.95(8) 6_565 .
Ow1 Ca1 Al3 89.04(12) 6_565 6_565
Ow1 Ca1 Al3 159.08(11) . 6_565
Ow2 Ca1 Al3 110.37(6) . 6_565
O2 Ca1 Al3 33.03(4) 6_565 6_565
O2 Ca1 Al3 102.98(5) . 6_565
O3 Ca1 Al3 33.00(4) 6_565 6_565
O3 Ca1 Al3 100.86(5) . 6_565
Ow1 Ca1 Si3 89.04(12) 6_565 6_565
Ow1 Ca1 Si3 159.08(11) . 6_565
Ow2 Ca1 Si3 110.37(6) . 6_565
O2 Ca1 Si3 33.03(4) 6_565 6_565
O2 Ca1 Si3 102.98(5) . 6_565
O3 Ca1 Si3 33.00(4) 6_565 6_565
O3 Ca1 Si3 100.86(5) . 6_565
Al3 Ca1 Si3 0.000(15) 6_565 6_565
Ow1 Ca1 Si3 159.08(11) 6_565 .
Ow1 Ca1 Si3 89.04(12) . .
Ow2 Ca1 Si3 110.37(6) . .
O2 Ca1 Si3 102.98(5) 6_565 .
O2 Ca1 Si3 33.03(4) . .
O3 Ca1 Si3 100.86(5) 6_565 .
O3 Ca1 Si3 33.00(4) . .
Al3 Ca1 Si3 104.58(4) 6_565 .
Si3 Ca1 Si3 104.58(4) 6_565 .
Ow1 Ca1 Ow4 87.9(4) 6_565 .
Ow1 Ca1 Ow4 40.9(4) . .
Ow2 Ca1 Ow4 42.8(3) . .
O2 Ca1 Ow4 121.1(4) 6_565 .
O2 Ca1 Ow4 73.3(4) . .
O3 Ca1 Ow4 168.4(4) 6_565 .
O3 Ca1 Ow4 101.7(3) . .
Al3 Ca1 Ow4 153.0(4) 6_565 .
Si3 Ca1 Ow4 153.0(4) 6_565 .
Si3 Ca1 Ow4 86.8(3) . .
Ow4 K2 Ow4 120(4) 7_556 8
Ow4 K2 O7 117(2) 7_556 .
Ow4 K2 O7 100(2) 8 .
Ow4 K2 O7 100(2) 7_556 2_656
Ow4 K2 O7 117(2) 8 2_656
O7 K2 O7 101.96(13) . 2_656
Ow4 K2 Ow2 43(2) 7_556 7_556
Ow4 K2 Ow2 83(2) 8 7_556
O7 K2 Ow2 108.45(10) . 7_556
O7 K2 Ow2 139.88(11) 2_656 7_556
Ow4 K2 Ow2 83(2) 7_556 3_545
Ow4 K2 Ow2 43(2) 8 3_545
O7 K2 Ow2 139.88(11) . 3_545
O7 K2 Ow2 108.45(10) 2_656 3_545
Ow2 K2 Ow2 61.69(19) 7_556 3_545
Ow4 K2 Ow1 29(2) 7_556 7_556
Ow4 K2 Ow1 122(2) 8 7_556
O7 K2 Ow1 135.35(11) . 7_556
O7 K2 Ow1 73.54(8) 2_656 7_556
Ow2 K2 Ow1 66.47(13) 7_556 7_556
Ow2 K2 Ow1 79.37(15) 3_545 7_556
Ow4 K2 Ow1 122(2) 7_556 8
Ow4 K2 Ow1 29(2) 8 8
O7 K2 Ow1 73.54(8) . 8
O7 K2 Ow1 135.35(11) 2_656 8
Ow2 K2 Ow1 79.37(15) 7_556 8
Ow2 K2 Ow1 66.47(13) 3_545 8
Ow1 K2 Ow1 140.3(2) 7_556 8
Ow4 K2 O4 163.4(19) 7_556 .
Ow4 K2 O4 76.0(18) 8 .
O7 K2 O4 53.03(7) . .
O7 K2 O4 72.11(8) 2_656 .
Ow2 K2 O4 147.90(10) 7_556 .
Ow2 K2 O4 113.06(9) 3_545 .
Ow1 K2 O4 145.62(11) 7_556 .
Ow1 K2 O4 70.44(10) 8 .
Ow4 K2 O4 76.0(18) 7_556 2_656
Ow4 K2 O4 163.4(19) 8 2_656
O7 K2 O4 72.11(8) . 2_656
O7 K2 O4 53.03(7) 2_656 2_656
Ow2 K2 O4 113.06(10) 7_556 2_656
Ow2 K2 O4 147.90(10) 3_545 2_656
Ow1 K2 O4 70.44(10) 7_556 2_656
Ow1 K2 O4 145.62(11) 8 2_656
O4 K2 O4 87.65(11) . 2_656
Ow4 K2 Ow5 68(2) 7_556 3_545
Ow4 K2 Ow5 68(2) 8 3_545
O7 K2 Ow5 165.8(10) . 3_545
O7 K2 Ow5 89.8(9) 2_656 3_545
Ow2 K2 Ow5 65.2(10) 7_556 3_545
Ow2 K2 Ow5 26.1(10) 3_545 3_545
Ow1 K2 Ow5 55.5(12) 7_556 3_545
Ow1 K2 Ow5 92.6(11) 8 3_545
O4 K2 Ow5 125.5(11) . 3_545
O4 K2 Ow5 121.8(11) 2_656 3_545
Ow4 K2 Ow5 68(2) 7_556 7_556
Ow4 K2 Ow5 68(2) 8 7_556
O7 K2 Ow5 89.8(9) . 7_556
O7 K2 Ow5 165.8(10) 2_656 7_556
Ow2 K2 Ow5 26.1(11) 7_556 7_556
Ow2 K2 Ow5 65.2(10) 3_545 7_556
Ow1 K2 Ow5 92.6(11) 7_556 7_556
Ow1 K2 Ow5 55.5(12) 8 7_556
O4 K2 Ow5 121.8(11) . 7_556
O4 K2 Ow5 125.5(11) 2_656 7_556
Ow5 K2 Ow5 79.7(18) 3_545 7_556
O5 Si1 O2 111.92(9) . 7_556
O5 Si1 O4 110.06(9) . 8_455
O2 Si1 O4 109.45(9) 7_556 8_455
O5 Si1 O1 107.02(10) . .
O2 Si1 O1 109.95(10) 7_556 .
O4 Si1 O1 108.36(12) 8_455 .
O5 Si1 Ca1 111.87(7) . 7_556
O2 Si1 Ca1 34.08(6) 7_556 7_556
O4 Si1 Ca1 133.21(7) 8_455 7_556
O1 Si1 Ca1 78.09(8) . 7_556
O7 Si2 O3 111.16(9) . 2_657
O7 Si2 O6 111.25(11) . .
O3 Si2 O6 109.01(10) 2_657 .
O7 Si2 O4 106.97(9) . .
O3 Si2 O4 109.19(9) 2_657 .
O6 Si2 O4 109.20(11) . .
O7 Si2 K2 47.52(6) . .
O3 Si2 K2 127.79(8) 2_657 .
O6 Si2 K2 123.00(9) . .
O4 Si2 K2 59.53(6) . .
O7 Si3 O5 108.90(9) . .
O7 Si3 O3 112.10(9) . .
O5 Si3 O3 112.30(9) . .
O7 Si3 O2 113.46(9) . .
O5 Si3 O2 110.70(8) . .
O3 Si3 O2 99.17(8) . .
O7 Si3 Ca1 127.26(7) . .
O5 Si3 Ca1 123.84(7) . .
O3 Si3 Ca1 49.67(6) . .
O2 Si3 Ca1 49.51(6) . .
O7 Si3 K2 44.49(6) . .
O5 Si3 K2 77.94(8) . .
O3 Si3 K2 155.96(7) . .
O2 Si3 K2 96.99(6) . .
Ca1 Si3 K2 143.17(5) . .
Si1 O1 Si1 142.67(16) 6 .
Si1 O2 Si3 136.84(11) 7_556 .
Si1 O2 Ca1 124.25(9) 7_556 .
Si3 O2 Ca1 97.46(7) . .
Si2 O3 Si3 132.00(11) 2_657 .
Si2 O3 Ca1 129.15(9) 2_657 .
Si3 O3 Ca1 97.33(7) . .
Si2 O4 Si1 139.35(12) . 8
Si2 O4 K2 93.06(7) . .
Si1 O4 K2 126.80(8) 8 .
Si1 O5 Si3 136.51(11) . .
Si2 O6 Si2 141.58(16) 6_565 .
Si2 O7 Si3 139.66(12) . .
Si2 O7 K2 106.83(9) . .
Si3 O7 K2 109.04(8) . .
Ow4 Ow1 Ca1 96.0(6) . .
Ow4 Ow1 Ow3 104.7(6) . 1_556
Ca1 Ow1 Ow3 126.3(3) . 1_556
Ow4 Ow1 Ow5 70.1(12) . 5_566
Ca1 Ow1 Ow5 101.8(9) . 5_566
Ow3 Ow1 Ow5 45.3(13) 1_556 5_566
Ow4 Ow1 K2 7.7(6) . 7_556
Ca1 Ow1 K2 103.65(13) . 7_556
Ow3 Ow1 K2 98.88(14) 1_556 7_556
Ow5 Ow1 K2 67.7(11) 5_566 7_556
Ow4 Ow1 Na2 7.7(6) . 7_556
Ca1 Ow1 Na2 103.65(13) . 7_556
Ow3 Ow1 Na2 98.88(14) 1_556 7_556
Ow5 Ow1 Na2 67.7(11) 5_566 7_556
K2 Ow1 Na2 0.00(13) 7_556 7_556
Ow4 Ow1 Ow1 106.4(5) . 6_565
Ca1 Ow1 Ow1 53.06(12) . 6_565
Ow3 Ow1 Ow1 73.6(2) 1_556 6_565
Ow5 Ow1 Ow1 58.9(7) 5_566 6_565
K2 Ow1 Ow1 109.87(11) 7_556 6_565
Na2 Ow1 Ow1 109.87(11) 7_556 6_565
Ow4 Ow1 Ow2 49.8(5) . .
Ca1 Ow1 Ow2 51.88(11) . .
Ow3 Ow1 Ow2 110.4(2) 1_556 .
Ow5 Ow1 Ow2 65.9(12) 5_566 .
K2 Ow1 Ow2 56.28(10) 7_556 .
Na2 Ow1 Ow2 56.28(10) 7_556 .
Ow1 Ow1 Ow2 62.16(9) 6_565 .
Ow4 Ow1 Ow4 12.8(10) . 2_556
Ca1 Ow1 Ow4 102.9(4) . 2_556
Ow3 Ow1 Ow4 92.0(5) 1_556 2_556
Ow5 Ow1 Ow4 58.4(11) 5_566 2_556
K2 Ow1 Ow4 9.6(4) 7_556 2_556
Na2 Ow1 Ow4 9.6(4) 7_556 2_556
Ow1 Ow1 Ow4 101.7(3) 6_565 2_556
Ow2 Ow1 Ow4 52.6(4) . 2_556
Ow4 Ow1 Ow3 108.7(6) . 5_566
Ca1 Ow1 Ow3 103.2(2) . 5_566
Ow3 Ow1 Ow3 23.2(4) 1_556 5_566
Ow5 Ow1 Ow3 39.0(12) 5_566 5_566
K2 Ow1 Ow3 105.28(13) 7_556 5_566
Na2 Ow1 Ow3 105.28(13) 7_556 5_566
Ow1 Ow1 Ow3 50.39(16) 6_565 5_566
Ow2 Ow1 Ow3 95.09(17) . 5_566
Ow4 Ow1 Ow3 96.4(4) 2_556 5_566
Ow5 Ow2 Ow4 100.1(13) . .
Ow5 Ow2 Ow4 100.1(13) . 6_565
Ow4 Ow2 Ow4 123.1(12) . 6_565
Ow5 Ow2 Ca1 154(3) . .
Ow4 Ow2 Ca1 92.1(5) . .
Ow4 Ow2 Ca1 92.1(5) 6_565 .
Ow5 Ow2 Ow4 82.5(18) . 2_556
Ow4 Ow2 Ow4 22.6(8) . 2_556
Ow4 Ow2 Ow4 113.1(5) 6_565 2_556
Ca1 Ow2 Ow4 113.7(4) . 2_556
Ow5 Ow2 Ow4 82.5(18) . 5_566
Ow4 Ow2 Ow4 113.1(5) . 5_566
Ow4 Ow2 Ow4 22.6(8) 6_565 5_566
Ca1 Ow2 Ow4 113.7(4) . 5_566
Ow4 Ow2 Ow4 96.8(9) 2_556 5_566
Ow5 Ow2 K2 90.5(14) . 3_455
Ow4 Ow2 K2 121.8(6) . 3_455
Ow4 Ow2 K2 10.4(5) 6_565 3_455
Ca1 Ow2 K2 102.46(11) . 3_455
Ow4 Ow2 K2 108.0(5) 2_556 3_455
Ow4 Ow2 K2 13.0(4) 5_566 3_455
Ow5 Ow2 Na2 90.5(14) . 3_455
Ow4 Ow2 Na2 121.8(6) . 3_455
Ow4 Ow2 Na2 10.4(5) 6_565 3_455
Ca1 Ow2 Na2 102.46(11) . 3_455
Ow4 Ow2 Na2 108.0(5) 2_556 3_455
Ow4 Ow2 Na2 13.0(4) 5_566 3_455
K2 Ow2 Na2 0.0 3_455 3_455
Ow5 Ow2 K2 90.5(14) . 7_556
Ow4 Ow2 K2 10.4(5) . 7_556
Ow4 Ow2 K2 121.8(6) 6_565 7_556
Ca1 Ow2 K2 102.46(11) . 7_556
Ow4 Ow2 K2 13.0(4) 2_556 7_556
Ow4 Ow2 K2 108.0(5) 5_566 7_556
K2 Ow2 K2 118.31(19) 3_455 7_556
Na2 Ow2 K2 118.31(19) 3_455 7_556
Ow5 Ow2 Na2 90.5(14) . 7_556
Ow4 Ow2 Na2 10.4(5) . 7_556
Ow4 Ow2 Na2 121.8(6) 6_565 7_556
Ca1 Ow2 Na2 102.46(11) . 7_556
Ow4 Ow2 Na2 13.0(4) 2_556 7_556
Ow4 Ow2 Na2 108.0(5) 5_566 7_556
K2 Ow2 Na2 118.31(19) 3_455 7_556
Na2 Ow2 Na2 118.31(19) 3_455 7_556
K2 Ow2 Na2 0.0 7_556 7_556
Ow5 Ow2 Ow2 91(3) . 5_566
Ow4 Ow2 Ow2 63.5(6) . 5_566
Ow4 Ow2 Ow2 63.5(6) 6_565 5_566
Ca1 Ow2 Ow2 114.9(3) . 5_566
Ow4 Ow2 Ow2 49.6(5) 2_556 5_566
Ow4 Ow2 Ow2 49.6(5) 5_566 5_566
K2 Ow2 Ow2 59.15(9) 3_455 5_566
Na2 Ow2 Ow2 59.15(9) 3_455 5_566
K2 Ow2 Ow2 59.15(9) 7_556 5_566
Na2 Ow2 Ow2 59.15(9) 7_556 5_566
Ow3 Ow3 Ow5 71.0(6) 5_565 .
Ow3 Ow3 Ow5 71.0(6) 5_565 5_565
Ow5 Ow3 Ow5 142.1(13) . 5_565
Ow3 Ow3 Ow1 106.4(2) 5_565 2_556
Ow5 Ow3 Ow1 70.1(16) . 2_556
Ow5 Ow3 Ow1 121.6(17) 5_565 2_556
Ow3 Ow3 Ow1 106.4(2) 5_565 1_554
Ow5 Ow3 Ow1 121.6(17) . 1_554
Ow5 Ow3 Ow1 70.1(16) 5_565 1_554
Ow1 Ow3 Ow1 147.2(5) 2_556 1_554
Ow3 Ow3 Ow1 50.39(17) 5_565 5_566
Ow5 Ow3 Ow1 56.4(15) . 5_566
Ow5 Ow3 Ow1 98.0(13) 5_565 5_566
Ow1 Ow3 Ow1 56.03(16) 2_556 5_566
Ow1 Ow3 Ow1 156.8(4) 1_554 5_566
Ow3 Ow3 Ow1 50.39(17) 5_565 6_564
Ow5 Ow3 Ow1 98.0(13) . 6_564
Ow5 Ow3 Ow1 56.4(15) 5_565 6_564
Ow1 Ow3 Ow1 156.8(4) 2_556 6_564
Ow1 Ow3 Ow1 56.03(16) 1_554 6_564
Ow1 Ow3 Ow1 100.8(3) 5_566 6_564
Ow3 Ow3 Ow2 78.47(19) 5_565 .
Ow5 Ow3 Ow2 8.6(10) . .
Ow5 Ow3 Ow2 149.2(8) 5_565 .
Ow1 Ow3 Ow2 70.98(11) 2_556 .
Ow1 Ow3 Ow2 116.03(11) 1_554 .
Ow1 Ow3 Ow2 64.25(13) 5_566 .
Ow1 Ow3 Ow2 100.4(2) 6_564 .
Ow3 Ow3 Ow2 78.47(19) 5_565 5_565
Ow5 Ow3 Ow2 149.2(8) . 5_565
Ow5 Ow3 Ow2 8.6(10) 5_565 5_565
Ow1 Ow3 Ow2 116.03(11) 2_556 5_565
Ow1 Ow3 Ow2 70.98(11) 1_554 5_565
Ow1 Ow3 Ow2 100.4(2) 5_566 5_565
Ow1 Ow3 Ow2 64.25(13) 6_564 5_565
Ow2 Ow3 Ow2 156.9(4) . 5_565
Ow3 Ow3 K2 114.25(15) 5_565 7
Ow5 Ow3 K2 162.9(17) . 7
Ow5 Ow3 K2 46.4(8) 5_565 7
Ow1 Ow3 K2 120.8(3) 2_556 7
Ow1 Ow3 K2 41.92(10) 1_554 7
Ow1 Ow3 K2 140.02(12) 5_566 7
Ow1 Ow3 K2 75.96(7) 6_564 7
Ow2 Ow3 K2 155.65(19) . 7
Ow2 Ow3 K2 41.68(7) 5_565 7
Ow3 Ow3 K2 114.25(15) 5_565 7_556
Ow5 Ow3 K2 46.4(8) . 7_556
Ow5 Ow3 K2 162.9(17) 5_565 7_556
Ow1 Ow3 K2 41.92(10) 2_556 7_556
Ow1 Ow3 K2 120.8(3) 1_554 7_556
Ow1 Ow3 K2 75.96(7) 5_566 7_556
Ow1 Ow3 K2 140.02(12) 6_564 7_556
Ow2 Ow3 K2 41.68(7) . 7_556
Ow2 Ow3 K2 155.65(19) 5_565 7_556
K2 Ow3 K2 131.5(3) 7 7_556
Na2 Ow4 K2 0.0(5) 7_556 7_556
Na2 Ow4 Ow4 29.8(19) 7_556 2_556
K2 Ow4 Ow4 29.8(19) 7_556 2_556
Na2 Ow4 Ow1 143(3) 7_556 .
K2 Ow4 Ow1 143(3) 7_556 .
Ow4 Ow4 Ow1 139(3) 2_556 .
Na2 Ow4 Ow2 127(2) 7_556 .
K2 Ow4 Ow2 127(2) 7_556 .
Ow4 Ow4 Ow2 100.6(13) 2_556 .
Ow1 Ow4 Ow2 82.5(6) . .
Na2 Ow4 Ow2 84(2) 7_556 5_566
K2 Ow4 Ow2 84(2) 7_556 5_566
Ow4 Ow4 Ow2 56.7(12) 2_556 5_566
Ow1 Ow4 Ow2 89.2(7) . 5_566
Ow2 Ow4 Ow2 66.9(5) . 5_566
Na2 Ow4 Ow5 101(2) 7_556 .
K2 Ow4 Ow5 101(2) 7_556 .
Ow4 Ow4 Ow5 79(2) 2_556 .
Ow1 Ow4 Ow5 109.9(12) . .
Ow2 Ow4 Ow5 27.4(11) . .
Ow2 Ow4 Ow5 67.8(12) 5_566 .
Na2 Ow4 Ow5 101(3) 7_556 5_566
K2 Ow4 Ow5 101(3) 7_556 5_566
Ow4 Ow4 Ow5 79(2) 2_556 5_566
Ow1 Ow4 Ow5 62.7(14) . 5_566
Ow2 Ow4 Ow5 73.1(11) . 5_566
Ow2 Ow4 Ow5 27.6(12) 5_566 5_566
Ow5 Ow4 Ow5 85.8(19) . 5_566
Na2 Ow4 Ow1 48.2(17) 7_556 2_556
K2 Ow4 Ow1 48.2(17) 7_556 2_556
Ow4 Ow4 Ow1 28(2) 2_556 2_556
Ow1 Ow4 Ow1 149.4(9) . 2_556
Ow2 Ow4 Ow1 78.5(6) . 2_556
Ow2 Ow4 Ow1 61.4(4) 5_566 2_556
Ow5 Ow4 Ow1 53.6(12) . 2_556
Ow5 Ow4 Ow1 88.8(13) 5_566 2_556
Na2 Ow4 Ca1 172(2) 7_556 .
K2 Ow4 Ca1 172(2) 7_556 .
Ow4 Ow4 Ca1 142.9(5) 2_556 .
Ow1 Ow4 Ca1 43.1(3) . .
Ow2 Ow4 Ca1 45.1(3) . .
Ow2 Ow4 Ca1 91.0(5) 5_566 .
Ow5 Ow4 Ca1 71.0(12) . .
Ow5 Ow4 Ca1 77.0(12) 5_566 .
Ow1 Ow4 Ca1 123.6(6) 2_556 .
Ow2 Ow5 Ow3 158(2) . .
Ow2 Ow5 Ow3 158(2) . 5_565
Ow3 Ow5 Ow3 37.9(13) . 5_565
Ow2 Ow5 Ow1 115(3) . 2_556
Ow3 Ow5 Ow1 64.6(14) . 2_556
Ow3 Ow5 Ow1 85(2) 5_565 2_556
Ow2 Ow5 Ow1 115(3) . 5_566
Ow3 Ow5 Ow1 85(2) . 5_566
Ow3 Ow5 Ow1 64.6(14) 5_565 5_566
Ow1 Ow5 Ow1 62.3(14) 2_556 5_566
Ow2 Ow5 Ow4 52.5(13) . 6_565
Ow3 Ow5 Ow4 149(2) . 6_565
Ow3 Ow5 Ow4 113.5(8) 5_565 6_565
Ow1 Ow5 Ow4 111(2) 2_556 6_565
Ow1 Ow5 Ow4 68.0(10) 5_566 6_565
Ow2 Ow5 Ow4 52.5(13) . .
Ow3 Ow5 Ow4 113.5(8) . .
Ow3 Ow5 Ow4 149(2) 5_565 .
Ow1 Ow5 Ow4 68.0(10) 2_556 .
Ow1 Ow5 Ow4 111(2) 5_566 .
Ow4 Ow5 Ow4 90.3(19) 6_565 .
Ow2 Ow5 Ow4 69.9(19) . 5_566
Ow3 Ow5 Ow4 131(2) . 5_566
Ow3 Ow5 Ow4 101.4(14) 5_565 5_566
Ow1 Ow5 Ow4 93.0(19) 2_556 5_566
Ow1 Ow5 Ow4 47.2(9) 5_566 5_566
Ow4 Ow5 Ow4 21.4(8) 6_565 5_566
Ow4 Ow5 Ow4 94.2(19) . 5_566
Ow2 Ow5 Ow4 69.9(19) . 2_556
Ow3 Ow5 Ow4 101.4(14) . 2_556
Ow3 Ow5 Ow4 131(2) 5_565 2_556
Ow1 Ow5 Ow4 47.2(9) 2_556 2_556
Ow1 Ow5 Ow4 93.0(19) 5_566 2_556
Ow4 Ow5 Ow4 94.2(19) 6_565 2_556
Ow4 Ow5 Ow4 21.4(8) . 2_556
Ow4 Ow5 Ow4 90.2(19) 5_566 2_556
Ow2 Ow5 K2 63.4(15) . 3_455
Ow3 Ow5 K2 138(2) . 3_455
Ow3 Ow5 K2 104.4(9) 5_565 3_455
Ow1 Ow5 K2 104.2(19) 2_556 3_455
Ow1 Ow5 K2 56.8(8) 5_566 3_455
Ow4 Ow5 K2 11.4(4) 6_565 3_455
Ow4 Ow5 K2 96.2(18) . 3_455
Ow4 Ow5 K2 11.4(4) 5_566 3_455
Ow4 Ow5 K2 96.2(18) 2_556 3_455
Ow2 Ow5 Na2 63.4(15) . 3_455
Ow3 Ow5 Na2 138(2) . 3_455
Ow3 Ow5 Na2 104.4(9) 5_565 3_455
Ow1 Ow5 Na2 104.2(19) 2_556 3_455
Ow1 Ow5 Na2 56.8(8) 5_566 3_455
Ow4 Ow5 Na2 11.4(4) 6_565 3_455
Ow4 Ow5 Na2 96.2(18) . 3_455
Ow4 Ow5 Na2 11.4(4) 5_566 3_455
Ow4 Ow5 Na2 96.2(18) 2_556 3_455
K2 Ow5 Na2 0.0 3_455 3_455
Ow2 Ow5 K2 63.4(15) . 7_556
Ow3 Ow5 K2 104.4(9) . 7_556
Ow3 Ow5 K2 138(2) 5_565 7_556
Ow1 Ow5 K2 56.8(8) 2_556 7_556
Ow1 Ow5 K2 104.2(19) 5_566 7_556
Ow4 Ow5 K2 96.2(18) 6_565 7_556
Ow4 Ow5 K2 11.4(4) . 7_556
Ow4 Ow5 K2 96.2(18) 5_566 7_556
Ow4 Ow5 K2 11.4(4) 2_556 7_556
K2 Ow5 K2 100.3(18) 3_455 7_556
Na2 Ow5 K2 100.3(18) 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 2.370(3) 6_565
Ca1 Ow1 2.370(3) .
Ca1 Ow2 2.448(5) .
Ca1 O2 2.4513(17) 6_565
Ca1 O2 2.4513(17) .
Ca1 O3 2.4565(18) 6_565
Ca1 O3 2.4565(18) .
Ca1 Al3 3.1960(9) 6_565
Ca1 Si3 3.1960(9) 6_565
Ca1 Si3 3.1960(9) .
Ca1 Ow4 3.452(19) .
K2 Ow4 0.623(19) 7_556
K2 Ow4 0.623(19) 8
K2 O7 2.720(3) .
K2 O7 2.720(3) 2_656
K2 Ow2 2.766(4) 7_556
K2 Ow2 2.766(4) 3_545
K2 Ow1 2.797(4) 7_556
K2 Ow1 2.797(4) 8
K2 O4 3.047(3) .
K2 O4 3.047(3) 2_656
K2 Ow5 3.09(4) 3_545
K2 Ow5 3.09(4) 7_556
Si1 O5 1.6056(17) .
Si1 O2 1.6154(17) 7_556
Si1 O4 1.6285(18) 8_455
Si1 O1 1.6318(10) .
Si1 Ca1 3.6161(10) 7_556
Si2 O7 1.5966(18) .
Si2 O3 1.6206(17) 2_657
Si2 O6 1.6221(10) .
Si2 O4 1.6276(18) .
Si3 O7 1.7303(18) .
Si3 O5 1.7398(17) .
Si3 O3 1.7550(18) .
Si3 O2 1.7568(17) .
O1 Si1 1.6318(10) 6
O2 Si1 1.6154(17) 7_556
O3 Si2 1.6206(17) 2_657
O4 Si1 1.6285(18) 8
O6 Si2 1.6221(10) 6_565
Ow1 Ow4 2.27(2) .
Ow1 Ow3 2.646(5) 1_556
Ow1 Ow5 2.75(6) 5_566
Ow1 K2 2.797(4) 7_556
Ow1 Na2 2.797(4) 7_556
Ow1 Ow1 2.848(9) 6_565
Ow1 Ow2 3.049(5) .
Ow1 Ow4 3.17(2) 2_556
Ow1 Ow3 3.294(9) 5_566
Ow2 Ow5 1.36(6) .
Ow2 Ow4 2.35(2) .
Ow2 Ow4 2.35(2) 6_565
Ow2 Ow4 2.76(2) 2_556
Ow2 Ow4 2.76(2) 5_566
Ow2 K2 2.766(4) 3_455
Ow2 Na2 2.766(4) 3_455
Ow2 K2 2.766(4) 7_556
Ow2 Na2 2.766(4) 7_556
Ow2 Ow2 2.837(10) 5_566
Ow3 Ow3 1.35(2) 5_565
Ow3 Ow5 2.08(6) .
Ow3 Ow5 2.08(6) 5_565
Ow3 Ow1 2.646(5) 2_556
Ow3 Ow1 2.646(5) 1_554
Ow3 Ow1 3.294(9) 5_566
Ow3 Ow1 3.294(9) 6_564
Ow3 Ow2 3.384(5) 5_565
Ow3 K2 4.136(5) 7
Ow3 K2 4.136(5) 7_556
Ow4 Na2 0.623(19) 7_556
Ow4 K2 0.623(19) 7_556
Ow4 Ow4 1.08(4) 2_556
Ow4 Ow2 2.76(2) 5_566
Ow4 Ow5 2.91(5) .
Ow4 Ow5 2.91(5) 5_566
Ow4 Ow1 3.17(2) 2_556
Ow5 Ow3 2.08(6) 5_565
Ow5 Ow1 2.75(5) 2_556
Ow5 Ow1 2.75(5) 5_566
Ow5 Ow4 2.91(5) 6_565
Ow5 Ow4 2.91(5) 5_566
Ow5 Ow4 2.91(5) 2_556
Ow5 K2 3.09(4) 3_455
Ow5 Na2 3.09(4) 3_455
Ow5 K2 3.09(4) 7_556
