#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:19:25 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548098.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_1548098
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 H24.5 K1.03 Na1.44 O60.25 Si16.07'
_chemical_formula_weight         1836.84
_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                 111.072(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.6820(11)
_cell_length_b                   13.2002(8)
_cell_length_c                   7.5292(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1361.62(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'relative humidity 45%'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13087
_diffrn_reflns_theta_full        31.81
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.993
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             925
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0366
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1701
_reflns_number_total             2327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_52_rh50_out.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Data collection conditions added'
_cod_original_cell_volume        1361.62(16)
_cod_original_formula_sum
'Al7.93 Ca2.73 H24.50 K1.03 Na1.44 O60.25 Si16.07'
_cod_database_code               1548098
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 0.23296(5) 0.5000 0.75879(10) 0.01841(15) Uani 0.68 2 d SP . .
Na1 Na 0.23296(5) 0.5000 0.75879(10) 0.01841(15) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1803(2) 0.5000 0.0349(7) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1803(2) 0.5000 0.0349(7) Uani 0.04 2 d SP . .
Si1 Si 0.23817(4) 0.11701(4) 0.65080(7) 0.01012(11) Uani 1 1 d . . .
Si2 Si 0.57860(4) 0.38403(4) 0.82098(7) 0.01104(11) Uani 1 1 d . . .
Si3 Si 0.36865(4) 0.30878(4) 0.76799(8) 0.01105(12) Uani 0.01 1 d P . .
Al3 Al 0.36865(4) 0.30878(4) 0.76799(8) 0.01105(12) Uani 0.99 1 d P . .
O1 O 0.26269(14) 0.0000 0.7211(3) 0.0158(4) Uani 1 2 d S . .
O2 O 0.28610(10) 0.37530(10) 0.57534(18) 0.0155(3) Uani 1 1 d . . .
O3 O 0.35553(10) 0.37966(11) 0.95421(19) 0.0159(3) Uani 1 1 d . . .
O4 O 0.64390(10) 0.34606(12) 0.69876(19) 0.0174(3) Uani 1 1 d . . .
O5 O 0.33227(10) 0.18335(10) 0.76926(19) 0.0159(3) Uani 1 1 d . . .
O6 O 0.54435(14) 0.5000 0.7631(3) 0.0170(4) Uani 1 2 d S . .
O7 O 0.48690(10) 0.30972(11) 0.7708(2) 0.0171(3) Uani 1 1 d . . .
Ow1 H2O 0.1255(2) 0.3931(3) 0.8447(5) 0.0839(15) Uani 0.779(6) 1 d P . .
Ow2 H2O 0.0873(3) 0.5000 0.4649(6) 0.0481(16) Uani 0.675(8) 2 d SP . .
Ow3 H2O 0.0000 0.4436(7) 0.0000 0.077(3) Uani 0.444(9) 2 d SP . .
Ow4 H2O 0.0527(14) 0.3540(17) 0.571(3) 0.121(9) Uiso 0.193(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 73.0(2) . 6_565
Ow1 Ca1 O2 97.57(11) . .
Ow1 Ca1 O2 158.59(9) 6_565 .
Ow1 Ca1 O2 158.59(9) . 6_565
Ow1 Ca1 O2 97.57(11) 6_565 6_565
O2 Ca1 O2 84.44(7) . 6_565
Ow1 Ca1 O3 129.60(10) . 6_565
Ow1 Ca1 O3 82.39(9) 6_565 6_565
O2 Ca1 O3 117.35(5) . 6_565
O2 Ca1 O3 65.77(5) 6_565 6_565
Ow1 Ca1 O3 82.39(9) . .
Ow1 Ca1 O3 129.60(10) 6_565 .
O2 Ca1 O3 65.77(5) . .
O2 Ca1 O3 117.35(5) 6_565 .
O3 Ca1 O3 80.68(7) 6_565 .
Ow1 Ca1 Ow2 78.33(11) . .
Ow1 Ca1 Ow2 78.33(11) 6_565 .
O2 Ca1 Ow2 80.97(8) . .
O2 Ca1 Ow2 80.97(8) 6_565 .
O3 Ca1 Ow2 138.70(4) 6_565 .
O3 Ca1 Ow2 138.70(4) . .
Ow1 Ca1 Ow4 39.6(4) . .
Ow1 Ca1 Ow4 87.3(4) 6_565 .
O2 Ca1 Ow4 73.9(4) . .
O2 Ca1 Ow4 122.8(4) 6_565 .
O3 Ca1 Ow4 167.6(4) 6_565 .
O3 Ca1 Ow4 100.9(4) . .
Ow2 Ca1 Ow4 44.1(4) . .
Ow1 Ca1 Ow4 87.3(4) . 6_565
Ow1 Ca1 Ow4 39.6(4) 6_565 6_565
O2 Ca1 Ow4 122.8(4) . 6_565
O2 Ca1 Ow4 73.9(4) 6_565 6_565
O3 Ca1 Ow4 100.9(4) 6_565 6_565
O3 Ca1 Ow4 167.6(4) . 6_565
Ow2 Ca1 Ow4 44.1(4) . 6_565
Ow4 Ca1 Ow4 75.0(8) . 6_565
Ow1 Ca1 Al3 158.84(11) . 6_565
Ow1 Ca1 Al3 89.69(11) 6_565 6_565
O2 Ca1 Al3 102.72(4) . 6_565
O2 Ca1 Al3 32.90(3) 6_565 6_565
O3 Ca1 Al3 32.87(3) 6_565 6_565
O3 Ca1 Al3 100.43(4) . 6_565
Ow2 Ca1 Al3 110.60(6) . 6_565
Ow4 Ca1 Al3 154.6(4) . 6_565
Ow4 Ca1 Al3 86.8(4) 6_565 6_565
Ow1 Ca1 Si3 158.84(11) . 6_565
Ow1 Ca1 Si3 89.69(11) 6_565 6_565
O2 Ca1 Si3 102.72(4) . 6_565
O2 Ca1 Si3 32.90(3) 6_565 6_565
O3 Ca1 Si3 32.87(3) 6_565 6_565
O3 Ca1 Si3 100.43(4) . 6_565
Ow2 Ca1 Si3 110.60(6) . 6_565
Ow4 Ca1 Si3 154.6(4) . 6_565
Ow4 Ca1 Si3 86.8(4) 6_565 6_565
Al3 Ca1 Si3 0.000(13) 6_565 6_565
Ow4 K2 Ow4 119(3) 7_556 8
Ow4 K2 O7 119.2(15) 7_556 .
Ow4 K2 O7 98.7(14) 8 .
Ow4 K2 O7 98.7(14) 7_556 2_656
Ow4 K2 O7 119.2(15) 8 2_656
O7 K2 O7 102.14(11) . 2_656
Ow4 K2 Ow2 44.4(14) 7_556 7_556
Ow4 K2 Ow2 80.7(14) 8 7_556
O7 K2 Ow2 108.02(9) . 7_556
O7 K2 Ow2 140.71(9) 2_656 7_556
Ow4 K2 Ow2 80.7(14) 7_556 3_545
Ow4 K2 Ow2 44.4(14) 8 3_545
O7 K2 Ow2 140.71(9) . 3_545
O7 K2 Ow2 108.02(9) 2_656 3_545
Ow2 K2 Ow2 60.91(16) 7_556 3_545
Ow4 K2 Ow1 27.8(14) 7_556 7_556
Ow4 K2 Ow1 121.8(14) 8 7_556
O7 K2 Ow1 136.18(10) . 7_556
O7 K2 Ow1 73.68(7) 2_656 7_556
Ow2 K2 Ow1 67.17(11) 7_556 7_556
Ow2 K2 Ow1 77.52(13) 3_545 7_556
Ow4 K2 Ow1 121.8(14) 7_556 8
Ow4 K2 Ow1 27.8(14) 8 8
O7 K2 Ow1 73.68(7) . 8
O7 K2 Ow1 136.18(10) 2_656 8
Ow2 K2 Ow1 77.52(13) 7_556 8
Ow2 K2 Ow1 67.17(11) 3_545 8
Ow1 K2 Ow1 138.97(19) 7_556 8
Ow4 K2 O4 164.4(14) 7_556 .
Ow4 K2 O4 76.7(14) 8 .
O7 K2 O4 53.26(5) . .
O7 K2 O4 72.08(7) 2_656 .
Ow2 K2 O4 147.03(9) 7_556 .
Ow2 K2 O4 113.81(8) 3_545 .
Ow1 K2 O4 145.76(10) 7_556 .
Ow1 K2 O4 71.25(9) 8 .
Ow4 K2 O4 76.7(14) 7_556 2_656
Ow4 K2 O4 164.4(14) 8 2_656
O7 K2 O4 72.08(7) . 2_656
O7 K2 O4 53.26(5) 2_656 2_656
Ow2 K2 O4 113.81(8) 7_556 2_656
Ow2 K2 O4 147.03(9) 3_545 2_656
Ow1 K2 O4 71.25(9) 7_556 2_656
Ow1 K2 O4 145.76(10) 8 2_656
O4 K2 O4 87.76(9) . 2_656
Ow4 K2 Si2 143.1(15) 7_556 .
Ow4 K2 Si2 88.7(14) 8 .
O7 K2 Si2 25.79(4) . .
O7 K2 Si2 86.59(8) 2_656 .
Ow2 K2 Si2 129.91(8) 7_556 .
Ow2 K2 Si2 132.47(7) 3_545 .
Ow1 K2 Si2 148.84(12) 7_556 .
Ow1 K2 Si2 71.31(8) 8 .
O4 K2 Si2 27.50(3) . .
O4 K2 Si2 77.64(7) 2_656 .
Ow4 K2 Si2 88.7(14) 7_556 2_656
Ow4 K2 Si2 143.1(15) 8 2_656
O7 K2 Si2 86.59(8) . 2_656
O7 K2 Si2 25.79(4) 2_656 2_656
Ow2 K2 Si2 132.47(8) 7_556 2_656
Ow2 K2 Si2 129.91(8) 3_545 2_656
Ow1 K2 Si2 71.31(8) 7_556 2_656
Ow1 K2 Si2 148.84(12) 8 2_656
O4 K2 Si2 77.64(7) . 2_656
O4 K2 Si2 27.50(3) 2_656 2_656
Si2 K2 Si2 80.40(6) . 2_656
O5 Si1 O2 111.78(8) . 7_556
O5 Si1 O4 110.12(8) . 8_455
O2 Si1 O4 109.46(7) 7_556 8_455
O5 Si1 O1 106.89(8) . .
O2 Si1 O1 109.97(9) 7_556 .
O4 Si1 O1 108.56(10) 8_455 .
O5 Si1 Ca1 111.45(6) . 7_556
O2 Si1 Ca1 34.27(5) 7_556 7_556
O4 Si1 Ca1 133.57(5) 8_455 7_556
O1 Si1 Ca1 77.98(7) . 7_556
O7 Si2 O3 111.16(8) . 2_657
O7 Si2 O6 111.26(9) . .
O3 Si2 O6 108.99(9) 2_657 .
O7 Si2 O4 107.13(8) . .
O3 Si2 O4 109.13(8) 2_657 .
O6 Si2 O4 109.11(10) . .
O7 Si2 K2 47.79(5) . .
O3 Si2 K2 127.94(6) 2_657 .
O6 Si2 K2 122.91(7) . .
O4 Si2 K2 59.42(5) . .
O7 Si3 O5 108.39(7) . .
O7 Si3 O3 112.66(7) . .
O5 Si3 O3 112.40(7) . .
O7 Si3 O2 113.49(7) . .
O5 Si3 O2 111.00(7) . .
O3 Si3 O2 98.76(7) . .
O7 Si3 Ca1 127.53(6) . .
O5 Si3 Ca1 124.08(5) . .
O3 Si3 Ca1 49.45(5) . .
O2 Si3 Ca1 49.31(5) . .
O7 Si3 K2 44.43(5) . .
O5 Si3 K2 77.66(6) . .
O3 Si3 K2 156.52(5) . .
O2 Si3 K2 96.90(5) . .
Ca1 Si3 K2 143.01(4) . .
Si1 O1 Si1 142.65(13) 6 .
Si1 O2 Si3 136.80(9) 7_556 .
Si1 O2 Ca1 123.97(7) 7_556 .
Si3 O2 Ca1 97.79(6) . .
Si2 O3 Si3 131.18(9) 2_657 .
Si2 O3 Ca1 129.55(8) 2_657 .
Si3 O3 Ca1 97.68(6) . .
Si1 O4 Si2 138.98(10) 8 .
Si1 O4 K2 127.14(7) 8 .
Si2 O4 K2 93.08(6) . .
Si1 O5 Si3 135.98(9) . .
Si2 O6 Si2 141.54(13) 6_565 .
Si2 O7 Si3 139.87(10) . .
Si2 O7 K2 106.42(7) . .
Si3 O7 K2 109.14(7) . .
Ow4 Ow1 Ca1 91.9(6) . .
Ow4 Ow1 Ow3 108.9(6) . 1_556
Ca1 Ow1 Ow3 128.2(3) . 1_556
Ow4 Ow1 Na2 11.9(6) . 7_556
Ca1 Ow1 Na2 103.68(12) . 7_556
Ow3 Ow1 Na2 99.85(12) 1_556 7_556
Ow4 Ow1 K2 11.9(6) . 7_556
Ca1 Ow1 K2 103.68(12) . 7_556
Ow3 Ow1 K2 99.85(12) 1_556 7_556
Na2 Ow1 K2 0.00(11) 7_556 7_556
Ow4 Ow1 Ow1 104.8(6) . 6_565
Ca1 Ow1 Ow1 53.50(11) . 6_565
Ow3 Ow1 Ow1 75.1(2) 1_556 6_565
Na2 Ow1 Ow1 110.51(10) 7_556 6_565
K2 Ow1 Ow1 110.51(10) 7_556 6_565
Ow4 Ow1 Ow2 46.4(6) . .
Ca1 Ow1 Ow2 52.14(9) . .
Ow3 Ow1 Ow2 112.40(19) 1_556 .
Na2 Ow1 Ow2 56.39(9) 7_556 .
K2 Ow1 Ow2 56.39(9) 7_556 .
Ow1 Ow1 Ow2 62.48(9) 6_565 .
Ow4 Ow1 Ow3 111.7(6) . 5_566
Ca1 Ow1 Ow3 102.59(18) . 5_566
Ow3 Ow1 Ow3 25.7(3) 1_556 5_566
Na2 Ow1 Ow3 106.97(11) 7_556 5_566
K2 Ow1 Ow3 106.97(11) 7_556 5_566
Ow1 Ow1 Ow3 49.37(13) 6_565 5_566
Ow2 Ow1 Ow3 95.26(14) . 5_566
Ow4 Ow1 Ow4 18.0(9) . 2_556
Ca1 Ow1 Ow4 102.2(4) . 2_556
Ow3 Ow1 Ow4 91.0(4) 1_556 2_556
Na2 Ow1 Ow4 13.1(4) 7_556 2_556
K2 Ow1 Ow4 13.1(4) 7_556 2_556
Ow1 Ow1 Ow4 98.9(4) 6_565 2_556
Ow2 Ow1 Ow4 51.1(4) . 2_556
Ow3 Ow1 Ow4 94.8(4) 5_566 2_556
Ow4 Ow1 Ow2 52.9(6) . 5_566
Ca1 Ow1 Ow2 95.83(11) . 5_566
Ow3 Ow1 Ow2 65.37(12) 1_556 5_566
Na2 Ow1 Ow2 51.21(8) 7_556 5_566
K2 Ow1 Ow2 51.21(8) 7_556 5_566
Ow1 Ow1 Ow2 65.91(7) 6_565 5_566
Ow2 Ow1 Ow2 50.43(14) . 5_566
Ow3 Ow1 Ow2 59.28(9) 5_566 5_566
Ow4 Ow1 Ow2 38.1(4) 2_556 5_566
Ow4 Ow2 Ow4 121.1(12) . 6_565
Ow4 Ow2 Ca1 85.1(5) . .
Ow4 Ow2 Ca1 85.1(5) 6_565 .
Ow4 Ow2 Ow4 33.6(8) . 2_556
Ow4 Ow2 Ow4 112.5(6) 6_565 2_556
Ca1 Ow2 Ow4 117.6(4) . 2_556
Ow4 Ow2 Ow4 112.5(6) . 5_566
Ow4 Ow2 Ow4 33.6(8) 6_565 5_566
Ca1 Ow2 Ow4 117.6(4) . 5_566
Ow4 Ow2 Ow4 88.6(9) 2_556 5_566
Ow4 Ow2 K2 122.8(6) . 3_455
Ow4 Ow2 K2 16.3(5) 6_565 3_455
Ca1 Ow2 K2 101.36(9) . 3_455
Ow4 Ow2 K2 104.8(5) 2_556 3_455
Ow4 Ow2 K2 18.5(4) 5_566 3_455
Ow4 Ow2 Na2 122.8(6) . 3_455
Ow4 Ow2 Na2 16.3(5) 6_565 3_455
Ca1 Ow2 Na2 101.36(9) . 3_455
Ow4 Ow2 Na2 104.8(5) 2_556 3_455
Ow4 Ow2 Na2 18.5(4) 5_566 3_455
K2 Ow2 Na2 0.0 3_455 3_455
Ow4 Ow2 K2 16.3(5) . 7_556
Ow4 Ow2 K2 122.8(6) 6_565 7_556
Ca1 Ow2 K2 101.36(9) . 7_556
Ow4 Ow2 K2 18.5(4) 2_556 7_556
Ow4 Ow2 K2 104.8(5) 5_566 7_556
K2 Ow2 K2 119.09(16) 3_455 7_556
Na2 Ow2 K2 119.09(16) 3_455 7_556
Ow4 Ow2 Na2 16.3(5) . 7_556
Ow4 Ow2 Na2 122.8(6) 6_565 7_556
Ca1 Ow2 Na2 101.36(9) . 7_556
Ow4 Ow2 Na2 18.5(4) 2_556 7_556
Ow4 Ow2 Na2 104.8(5) 5_566 7_556
K2 Ow2 Na2 119.09(16) 3_455 7_556
Na2 Ow2 Na2 119.09(16) 3_455 7_556
K2 Ow2 Na2 0.0 7_556 7_556
Ow4 Ow2 Ow2 65.6(6) . 5_566
Ow4 Ow2 Ow2 65.6(6) 6_565 5_566
Ca1 Ow2 Ow2 112.9(2) . 5_566
Ow4 Ow2 Ow2 46.9(5) 2_556 5_566
Ow4 Ow2 Ow2 46.9(5) 5_566 5_566
K2 Ow2 Ow2 59.54(8) 3_455 5_566
Na2 Ow2 Ow2 59.54(8) 3_455 5_566
K2 Ow2 Ow2 59.54(8) 7_556 5_566
Na2 Ow2 Ow2 59.54(8) 7_556 5_566
Ow4 Ow2 Ow1 93.1(6) . 6_565
Ow4 Ow2 Ow1 41.3(5) 6_565 6_565
Ca1 Ow2 Ow1 49.53(8) . 6_565
Ow4 Ow2 Ow1 107.1(5) 2_556 6_565
Ow4 Ow2 Ow1 69.4(4) 5_566 6_565
K2 Ow2 Ow1 56.45(8) 3_455 6_565
Na2 Ow2 Ow1 56.45(8) 3_455 6_565
K2 Ow2 Ow1 104.11(15) 7_556 6_565
Na2 Ow2 Ow1 104.11(15) 7_556 6_565
Ow2 Ow2 Ow1 72.26(16) 5_566 6_565
Ow3 Ow3 Ow1 104.9(2) 5_565 2_556
Ow3 Ow3 Ow1 104.9(2) 5_565 1_554
Ow1 Ow3 Ow1 150.2(4) 2_556 1_554
Ow3 Ow3 Ow1 49.37(13) 5_565 6_564
Ow1 Ow3 Ow1 154.3(3) 2_556 6_564
Ow1 Ow3 Ow1 55.50(14) 1_554 6_564
Ow3 Ow3 Ow1 49.37(13) 5_565 5_566
Ow1 Ow3 Ow1 55.50(14) 2_556 5_566
Ow1 Ow3 Ow1 154.3(3) 1_554 5_566
Ow1 Ow3 Ow1 98.7(3) 6_564 5_566
Ow3 Ow3 Ow2 77.17(16) 5_565 .
Ow1 Ow3 Ow2 69.76(9) 2_556 .
Ow1 Ow3 Ow2 117.39(9) 1_554 .
Ow1 Ow3 Ow2 99.89(18) 6_564 .
Ow1 Ow3 Ow2 62.54(11) 5_566 .
Ow3 Ow3 Ow2 77.17(16) 5_565 5_565
Ow1 Ow3 Ow2 117.39(9) 2_556 5_565
Ow1 Ow3 Ow2 69.76(9) 1_554 5_565
Ow1 Ow3 Ow2 62.54(11) 6_564 5_565
Ow1 Ow3 Ow2 99.89(18) 5_566 5_565
Ow2 Ow3 Ow2 154.3(3) . 5_565
Ow3 Ow3 K2 113.48(12) 5_565 7
Ow1 Ow3 K2 123.0(2) 2_556 7
Ow1 Ow3 K2 41.54(9) 1_554 7
Ow1 Ow3 K2 75.64(6) 6_564 7
Ow1 Ow3 K2 140.08(11) 5_566 7
Ow2 Ow3 K2 157.02(14) . 7
Ow2 Ow3 K2 41.96(6) 5_565 7
Ow3 Ow3 K2 113.48(12) 5_565 7_556
Ow1 Ow3 K2 41.54(9) 2_556 7_556
Ow1 Ow3 K2 123.0(2) 1_554 7_556
Ow1 Ow3 K2 140.08(11) 6_564 7_556
Ow1 Ow3 K2 75.64(6) 5_566 7_556
Ow2 Ow3 K2 41.96(6) . 7_556
Ow2 Ow3 K2 157.02(14) 5_565 7_556
K2 Ow3 K2 133.0(2) 7 7_556
Na2 Ow4 K2 0.0(3) 7_556 7_556
Na2 Ow4 Ow4 30.6(14) 7_556 2_556
K2 Ow4 Ow4 30.6(14) 7_556 2_556
Na2 Ow4 Ow1 140(2) 7_556 .
K2 Ow4 Ow1 140(2) 7_556 .
Ow4 Ow4 Ow1 138(2) 2_556 .
Na2 Ow4 Ow2 119.4(17) 7_556 .
K2 Ow4 Ow2 119.4(17) 7_556 .
Ow4 Ow4 Ow2 93.2(10) 2_556 .
Ow1 Ow4 Ow2 92.3(8) . .
Na2 Ow4 Ow2 80.8(14) 7_556 5_566
K2 Ow4 Ow2 80.8(14) 7_556 5_566
Ow4 Ow4 Ow2 53.2(8) 2_556 5_566
Ow1 Ow4 Ow2 91.3(8) . 5_566
Ow2 Ow4 Ow2 67.5(6) . 5_566
Na2 Ow4 Ca1 170.0(18) 7_556 .
K2 Ow4 Ca1 170.0(18) 7_556 .
Ow4 Ow4 Ca1 141.6(5) 2_556 .
Ow1 Ow4 Ca1 48.5(4) . .
Ow2 Ow4 Ca1 50.8(4) . .
Ow2 Ow4 Ca1 95.3(6) 5_566 .
Na2 Ow4 Ow1 45.0(11) 7_556 2_556
K2 Ow4 Ow1 45.0(11) 7_556 2_556
Ow4 Ow4 Ow1 24.1(12) 2_556 2_556
Ow1 Ow4 Ow1 150.7(10) . 2_556
Ow2 Ow4 Ow1 74.4(5) . 2_556
Ow2 Ow4 Ow1 59.5(4) 5_566 2_556
Ca1 Ow4 Ow1 125.2(7) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 Ow1 2.373(3) .
Ca1 Ow1 2.373(3) 6_565
Ca1 O2 2.4497(15) .
Ca1 O2 2.4497(15) 6_565
Ca1 O3 2.4542(15) 6_565
Ca1 O3 2.4542(15) .
Ca1 Ow2 2.463(4) .
Ca1 Ow4 3.17(2) .
Ca1 Ow4 3.17(2) 6_565
Ca1 Al3 3.2009(7) 6_565
Ca1 Si3 3.2009(7) 6_565
K2 Ow4 0.89(2) 7_556
K2 Ow4 0.89(2) 8
K2 O7 2.719(2) .
K2 O7 2.719(2) 2_656
K2 Ow2 2.760(3) 7_556
K2 Ow2 2.760(3) 3_545
K2 Ow1 2.762(3) 7_556
K2 Ow1 2.762(3) 8
K2 O4 3.036(2) .
K2 O4 3.036(2) 2_656
K2 Si2 3.522(2) .
K2 Si2 3.522(2) 2_656
Si1 O5 1.6078(14) .
Si1 O2 1.6125(14) 7_556
Si1 O4 1.6257(14) 8_455
Si1 O1 1.6305(8) .
Si1 Ca1 3.6078(8) 7_556
Si2 O7 1.5973(14) .
Si2 O3 1.6206(14) 2_657
Si2 O6 1.6213(8) .
Si2 O4 1.6285(15) .
Si3 O7 1.7289(15) .
Si3 O5 1.7408(15) .
Si3 O3 1.7529(15) .
Si3 O2 1.7548(14) .
O1 Si1 1.6304(8) 6
O2 Si1 1.6125(14) 7_556
O3 Si2 1.6206(14) 2_657
O4 Si1 1.6257(14) 8
O6 Si2 1.6213(8) 6_565
Ow1 Ow4 2.02(2) .
Ow1 Ow3 2.600(5) 1_556
Ow1 Na2 2.762(3) 7_556
Ow1 K2 2.762(3) 7_556
Ow1 Ow1 2.823(8) 6_565
Ow1 Ow2 3.055(5) .
Ow1 Ow3 3.311(8) 5_566
Ow1 Ow4 3.32(2) 2_556
Ow1 Ow2 3.458(5) 5_566
Ow2 Ow4 2.21(2) .
Ow2 Ow4 2.21(2) 6_565
Ow2 Ow4 2.76(2) 2_556
Ow2 Ow4 2.76(2) 5_566
Ow2 K2 2.760(3) 3_455
Ow2 Na2 2.760(3) 3_455
Ow2 K2 2.760(3) 7_556
Ow2 Na2 2.760(3) 7_556
Ow2 Ow2 2.798(8) 5_566
Ow2 Ow1 3.055(5) 6_565
Ow3 Ow3 1.488(19) 5_565
Ow3 Ow1 2.600(5) 2_556
Ow3 Ow1 2.600(5) 1_554
Ow3 Ow1 3.311(8) 6_564
Ow3 Ow1 3.311(8) 5_566
Ow3 Ow2 3.350(4) 5_565
Ow3 K2 4.105(4) 7
Ow3 K2 4.105(4) 7_556
Ow4 Na2 0.89(2) 7_556
Ow4 K2 0.89(2) 7_556
Ow4 Ow4 1.53(4) 2_556
Ow4 Ow2 2.76(2) 5_566
Ow4 Ow1 3.318(19) 2_556
