#------------------------------------------------------------------------------
#$Date: 2017-11-18 00:58:19 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548103.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_1548103
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: II. Pressure-induced hydration of Na,K-rich laumontite
;
_journal_name_full               'Microporous and Mesoporous Materials'
_journal_page_first              126
_journal_paper_doi               10.1016/j.micromeso.2012.04.029
_journal_volume                  159
_journal_year                    2012
_chemical_formula_sum
'Al7.93 Ca2.73 H29.84 K1.03 Na1.44 O62.92 Si16.07'
_chemical_formula_weight         1884.94
_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                 110.330(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.800(3)
_cell_length_b                   13.1434(19)
_cell_length_c                   7.5250(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1372.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         330(50)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.448
_diffrn_measured_fraction_theta_max 0.448
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6327
_diffrn_reflns_theta_full        30.81
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.992
_exptl_crystal_density_diffrn    2.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             951
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0408
_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)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                679
_reflns_number_total             1003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_033_lau_abs_out.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum
'H29.84 Al7.93 Ca2.73 K1.03 Na1.44 O62.92 Si16.07'
_cod_database_code               1548103
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 0.23896(11) 0.5000 0.76669(18) 0.0195(4) Uani 0.68 2 d SP . .
Na1 Na 0.23896(11) 0.5000 0.76669(18) 0.0195(4) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1758(5) 0.5000 0.0213(16) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1758(5) 0.5000 0.0213(16) Uani 0.04 2 d SP . .
Si1 Si 0.23650(8) 0.11709(8) 0.64952(13) 0.0105(3) Uani 1 1 d . . .
Si2 Si 0.57741(8) 0.38369(9) 0.82036(13) 0.0115(3) Uani 1 1 d . . .
Si3 Si 0.36939(9) 0.30763(9) 0.76590(14) 0.0115(3) Uani 0.01 1 d P . .
Al3 Al 0.36939(9) 0.30763(9) 0.76590(14) 0.0115(3) Uani 0.99 1 d P . .
O1 O 0.2597(3) 0.0000 0.7204(4) 0.0154(10) Uani 1 2 d S . .
O2 O 0.2888(2) 0.3760(2) 0.5764(3) 0.0144(7) Uani 1 1 d . . .
O3 O 0.3597(2) 0.3781(2) 0.9556(3) 0.0167(7) Uani 1 1 d . . .
O4 O 0.64417(19) 0.3451(2) 0.7009(3) 0.0170(7) Uani 1 1 d . . .
O5 O 0.3301(2) 0.1836(2) 0.7646(3) 0.0147(7) Uani 1 1 d . . .
O6 O 0.5447(3) 0.5000 0.7624(5) 0.0146(9) Uani 1 2 d S . .
O7 O 0.4866(2) 0.3086(2) 0.7671(3) 0.0147(7) Uani 1 1 d . . .
W1 O 0.1377(4) 0.3875(4) 0.8577(5) 0.068(2) Uani 0.861(8) 1 d P . .
W2 O 0.0982(5) 0.5000 0.4789(8) 0.037(2) Uani 0.762(10) 2 d SP . .
W3 O 0.507(2) 0.0411(11) 0.046(2) 0.079(10) Uiso 0.233(7) 1 d P . .
W4 O 0.0254(19) 0.3347(14) 0.521(4) 0.081(9) Uiso 0.309(8) 1 d P . .
W5 O 0.040(4) 0.5000 0.273(6) 0.10(2) Uiso 0.162(16) 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'
'$h' '$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
W1 Ca1 W1 77.2(3) . 6_565
W1 Ca1 W2 79.92(15) . .
W1 Ca1 W2 79.92(15) 6_565 .
W1 Ca1 O2 95.93(14) . .
W1 Ca1 O2 159.16(14) 6_565 .
W2 Ca1 O2 79.50(12) . .
W1 Ca1 O2 159.16(14) . 6_565
W1 Ca1 O2 95.93(14) 6_565 6_565
W2 Ca1 O2 79.50(12) . 6_565
O2 Ca1 O2 83.54(12) . 6_565
W1 Ca1 O3 130.30(12) . 6_565
W1 Ca1 O3 80.29(15) 6_565 6_565
W2 Ca1 O3 138.03(7) . 6_565
O2 Ca1 O3 117.85(11) . 6_565
O2 Ca1 O3 66.22(8) 6_565 6_565
W1 Ca1 O3 80.29(15) . .
W1 Ca1 O3 130.30(12) 6_565 .
W2 Ca1 O3 138.03(7) . .
O2 Ca1 O3 66.22(8) . .
O2 Ca1 O3 117.85(11) 6_565 .
O3 Ca1 O3 81.59(14) 6_565 .
W1 Ca1 Al3 160.27(12) . 6_565
W1 Ca1 Al3 87.12(14) 6_565 6_565
W2 Ca1 Al3 109.35(8) . 6_565
O2 Ca1 Al3 102.80(8) . 6_565
O2 Ca1 Al3 33.18(6) 6_565 6_565
O3 Ca1 Al3 33.05(6) 6_565 6_565
O3 Ca1 Al3 101.53(9) . 6_565
W1 Ca1 Si3 160.27(12) . 6_565
W1 Ca1 Si3 87.12(14) 6_565 6_565
W2 Ca1 Si3 109.35(8) . 6_565
O2 Ca1 Si3 102.80(8) . 6_565
O2 Ca1 Si3 33.18(6) 6_565 6_565
O3 Ca1 Si3 33.05(6) 6_565 6_565
O3 Ca1 Si3 101.53(9) . 6_565
Al3 Ca1 Si3 0.00(5) 6_565 6_565
W1 Ca1 Si3 87.12(14) . .
W1 Ca1 Si3 160.27(12) 6_565 .
W2 Ca1 Si3 109.35(8) . .
O2 Ca1 Si3 33.18(6) . .
O2 Ca1 Si3 102.80(8) 6_565 .
O3 Ca1 Si3 101.53(9) 6_565 .
O3 Ca1 Si3 33.05(6) . .
Al3 Ca1 Si3 105.22(6) 6_565 .
Si3 Ca1 Si3 105.22(6) 6_565 .
W1 Ca1 Si1 104.39(11) . 7_556
W1 Ca1 Si1 141.18(11) 6_565 7_556
W2 Ca1 Si1 62.68(12) . 7_556
O2 Ca1 Si1 21.40(6) . 7_556
O2 Ca1 Si1 68.62(7) 6_565 7_556
O3 Ca1 Si1 120.49(8) 6_565 7_556
O3 Ca1 Si1 87.24(6) . 7_556
Al3 Ca1 Si1 95.33(4) 6_565 7_556
Si3 Ca1 Si1 95.33(4) 6_565 7_556
Si3 Ca1 Si1 54.36(3) . 7_556
O7 K2 O7 100.2(2) . 2_656
O7 K2 W2 108.62(13) . 7_556
O7 K2 W2 138.91(14) 2_656 7_556
O7 K2 W2 138.91(14) . 3_545
O7 K2 W2 108.62(13) 2_656 3_545
W2 K2 W2 66.6(3) 7_556 3_545
O7 K2 W1 131.82(17) . 7_556
O7 K2 W1 72.79(10) 2_656 7_556
W2 K2 W1 66.20(17) 7_556 7_556
W2 K2 W1 85.4(2) 3_545 7_556
O7 K2 W1 72.79(10) . 8
O7 K2 W1 131.82(17) 2_656 8
W2 K2 W1 85.4(2) 7_556 8
W2 K2 W1 66.20(17) 3_545 8
W1 K2 W1 146.4(3) 7_556 8
O7 K2 W5 167.8(8) . 3_545
O7 K2 W5 89.6(6) 2_656 3_545
W2 K2 W5 66.9(7) 7_556 3_545
W2 K2 W5 29.1(8) 3_545 3_545
W1 K2 W5 58.0(9) 7_556 3_545
W1 K2 W5 95.3(8) 8 3_545
O7 K2 W5 89.6(6) . 7_556
O7 K2 W5 167.8(8) 2_656 7_556
W2 K2 W5 29.1(8) 7_556 7_556
W2 K2 W5 66.9(7) 3_545 7_556
W1 K2 W5 95.3(8) 7_556 7_556
W1 K2 W5 58.0(9) 8 7_556
W5 K2 W5 81.6(12) 3_545 7_556
O7 K2 O4 52.53(12) . .
O7 K2 O4 71.59(15) 2_656 .
W2 K2 O4 149.49(14) 7_556 .
W2 K2 O4 110.03(13) 3_545 .
W1 K2 O4 144.1(2) 7_556 .
W1 K2 O4 66.80(13) 8 .
W5 K2 O4 125.7(9) 3_545 .
W5 K2 O4 120.4(8) 7_556 .
O7 K2 O4 71.59(15) . 2_656
O7 K2 O4 52.53(12) 2_656 2_656
W2 K2 O4 110.03(13) 7_556 2_656
W2 K2 O4 149.49(14) 3_545 2_656
W1 K2 O4 66.80(13) 7_556 2_656
W1 K2 O4 144.1(2) 8 2_656
W5 K2 O4 120.4(8) 3_545 2_656
W5 K2 O4 125.7(9) 7_556 2_656
O4 K2 O4 87.9(2) . 2_656
O7 K2 Si2 25.34(8) . .
O7 K2 Si2 85.34(17) 2_656 .
W2 K2 Si2 130.91(11) 7_556 .
W2 K2 Si2 128.95(12) 3_545 .
W1 K2 Si2 144.3(2) 7_556 .
W1 K2 Si2 68.38(11) 8 .
W5 K2 Si2 151.7(9) 3_545 .
W5 K2 Si2 106.3(6) 7_556 .
O4 K2 Si2 27.23(7) . .
O4 K2 Si2 77.51(15) 2_656 .
O7 K2 Si2 85.34(17) . 2_656
O7 K2 Si2 25.34(8) 2_656 2_656
W2 K2 Si2 128.95(12) 7_556 2_656
W2 K2 Si2 130.91(11) 3_545 2_656
W1 K2 Si2 68.38(11) 7_556 2_656
W1 K2 Si2 144.3(2) 8 2_656
W5 K2 Si2 106.3(6) 3_545 2_656
W5 K2 Si2 151.7(9) 7_556 2_656
O4 K2 Si2 77.51(15) . 2_656
O4 K2 Si2 27.23(7) 2_656 2_656
Si2 K2 Si2 79.72(14) . 2_656
O2 Si1 O5 112.21(14) 7_556 .
O2 Si1 O4 109.14(14) 7_556 8_455
O5 Si1 O4 110.07(16) . 8_455
O2 Si1 O1 110.16(15) 7_556 .
O5 Si1 O1 107.02(17) . .
O4 Si1 O1 108.15(17) 8_455 .
O2 Si1 Ca1 33.64(10) 7_556 7_556
O5 Si1 Ca1 111.70(11) . 7_556
O4 Si1 Ca1 133.07(10) 8_455 7_556
O1 Si1 Ca1 78.94(11) . 7_556
O7 Si2 O6 111.61(19) . .
O7 Si2 O3 111.19(14) . 2_657
O6 Si2 O3 109.49(16) . 2_657
O7 Si2 O4 106.66(16) . .
O6 Si2 O4 109.11(17) . .
O3 Si2 O4 108.68(15) 2_657 .
O7 Si2 K2 46.62(11) . .
O6 Si2 K2 123.18(14) . .
O3 Si2 K2 127.11(13) 2_657 .
O4 Si2 K2 60.12(10) . .
O5 Si3 O7 109.98(14) . .
O5 Si3 O3 112.38(13) . .
O7 Si3 O3 110.99(14) . .
O5 Si3 O2 110.23(14) . .
O7 Si3 O2 113.37(13) . .
O3 Si3 O2 99.59(13) . .
O5 Si3 Ca1 123.06(11) . .
O7 Si3 Ca1 126.96(11) . .
O3 Si3 Ca1 49.89(9) . .
O2 Si3 Ca1 49.72(9) . .
O5 Si3 K2 77.97(13) . .
O7 Si3 K2 44.68(10) . .
O3 Si3 K2 154.77(11) . .
O2 Si3 K2 97.86(10) . .
Ca1 Si3 K2 144.30(8) . .
Si1 O1 Si1 142.3(2) 6 .
Si1 O2 Si3 136.83(17) 7_556 .
Si1 O2 Ca1 124.96(15) 7_556 .
Si3 O2 Ca1 97.10(10) . .
Si2 O3 Si3 133.86(18) 2_657 .
Si2 O3 Ca1 127.81(14) 2_657 .
Si3 O3 Ca1 97.06(11) . .
Si1 O4 Si2 139.3(2) 8 .
Si1 O4 K2 126.85(12) 8 .
Si2 O4 K2 92.65(12) . .
Si1 O5 Si3 137.60(18) . .
Si2 O6 Si2 142.0(3) 6_565 .
Si2 O7 Si3 139.3(2) . .
Si2 O7 K2 108.04(15) . .
Si3 O7 K2 108.75(12) . .
Ca1 W1 W4 98.0(6) . .
Ca1 W1 W3 120.6(4) . 7_556
W4 W1 W3 93.3(8) . 7_556
Ca1 W1 Na2 102.90(15) . 7_556
W4 W1 Na2 5.3(6) . 7_556
W3 W1 Na2 88.9(5) 7_556 7_556
Ca1 W1 K2 102.90(15) . 7_556
W4 W1 K2 5.3(6) . 7_556
W3 W1 K2 88.9(5) 7_556 7_556
Na2 W1 K2 0.0(3) 7_556 7_556
Ca1 W1 W5 100.1(7) . 5_566
W4 W1 W5 66.7(9) . 5_566
W3 W1 W5 35.3(9) 7_556 5_566
Na2 W1 W5 64.1(7) 7_556 5_566
K2 W1 W5 64.1(7) 7_556 5_566
Ca1 W1 W3 122.1(4) . 8_456
W4 W1 W3 104.7(8) . 8_456
W3 W1 W3 12.3(8) 7_556 8_456
Na2 W1 W3 100.0(5) 7_556 8_456
K2 W1 W3 100.0(5) 7_556 8_456
W5 W1 W3 47.1(9) 5_566 8_456
Ca1 W1 W1 51.39(14) . 6_565
W4 W1 W1 105.5(4) . 6_565
W3 W1 W1 69.4(4) 7_556 6_565
Na2 W1 W1 106.79(16) 7_556 6_565
K2 W1 W1 106.79(16) 7_556 6_565
W5 W1 W1 59.1(5) 5_566 6_565
W3 W1 W1 71.2(3) 8_456 6_565
Ca1 W1 W2 50.85(13) . .
W4 W1 W2 51.2(5) . .
W3 W1 W2 99.9(4) 7_556 .
Na2 W1 W2 55.13(15) 7_556 .
K2 W1 W2 55.13(15) 7_556 .
W5 W1 W2 65.2(8) 5_566 .
W3 W1 W2 110.5(4) 8_456 .
W1 W1 W2 61.32(10) 6_565 .
Ca1 W1 W4 104.0(5) . 2_556
W4 W1 W4 9.9(11) . 2_556
W3 W1 W4 83.4(7) 7_556 2_556
Na2 W1 W4 5.8(5) 7_556 2_556
K2 W1 W4 5.8(5) 7_556 2_556
W5 W1 W4 58.3(8) 5_566 2_556
W3 W1 W4 94.8(7) 8_456 2_556
W1 W1 W4 102.9(3) 6_565 2_556
W2 W1 W4 54.7(5) . 2_556
Ca1 W1 W3 102.2(4) . 4_556
W4 W1 W3 97.9(7) . 4_556
W3 W1 W3 18.4(5) 7_556 4_556
Na2 W1 W3 94.7(4) 7_556 4_556
K2 W1 W3 94.7(4) 7_556 4_556
W5 W1 W3 31.7(8) 5_566 4_556
W3 W1 W3 23.2(6) 8_456 4_556
W1 W1 W3 51.0(4) 6_565 4_556
W2 W1 W3 88.9(3) . 4_556
W4 W1 W3 88.9(6) 2_556 4_556
W5 W2 Ca1 159.2(19) . .
W5 W2 W4 90.8(11) . .
Ca1 W2 W4 99.3(6) . .
W5 W2 W4 90.8(11) . 6_565
Ca1 W2 W4 99.3(6) . 6_565
W4 W2 W4 121.2(13) . 6_565
W5 W2 Na2 86.3(10) . 7_556
Ca1 W2 Na2 104.73(14) . 7_556
W4 W2 Na2 5.8(6) . 7_556
W4 W2 Na2 117.5(7) 6_565 7_556
W5 W2 K2 86.3(10) . 7_556
Ca1 W2 K2 104.73(14) . 7_556
W4 W2 K2 5.8(6) . 7_556
W4 W2 K2 117.5(7) 6_565 7_556
Na2 W2 K2 0.0 7_556 7_556
W5 W2 K2 86.3(10) . 3_455
Ca1 W2 K2 104.73(14) . 3_455
W4 W2 K2 117.5(7) . 3_455
W4 W2 K2 5.8(6) 6_565 3_455
Na2 W2 K2 113.4(3) 7_556 3_455
K2 W2 K2 113.4(3) 7_556 3_455
W5 W2 Na2 86.3(10) . 3_455
Ca1 W2 Na2 104.73(14) . 3_455
W4 W2 Na2 117.5(7) . 3_455
W4 W2 Na2 5.8(6) 6_565 3_455
Na2 W2 Na2 113.4(3) 7_556 3_455
K2 W2 Na2 113.4(3) 7_556 3_455
K2 W2 Na2 0.0 3_455 3_455
W5 W2 W4 82.1(13) . 2_556
Ca1 W2 W4 110.7(5) . 2_556
W4 W2 W4 13.3(10) . 2_556
W4 W2 W4 111.1(5) 6_565 2_556
Na2 W2 W4 7.6(5) 7_556 2_556
K2 W2 W4 7.6(5) 7_556 2_556
K2 W2 W4 106.7(5) 3_455 2_556
Na2 W2 W4 106.7(5) 3_455 2_556
W5 W2 W4 82.1(13) . 5_566
Ca1 W2 W4 110.7(5) . 5_566
W4 W2 W4 111.1(5) . 5_566
W4 W2 W4 13.3(10) 6_565 5_566
Na2 W2 W4 106.7(5) 7_556 5_566
K2 W2 W4 106.7(5) 7_556 5_566
K2 W2 W4 7.6(5) 3_455 5_566
Na2 W2 W4 7.6(5) 3_455 5_566
W4 W2 W4 99.8(9) 2_556 5_566
W5 W2 W2 83.2(19) . 5_566
Ca1 W2 W2 117.6(3) . 5_566
W4 W2 W2 60.9(6) . 5_566
W4 W2 W2 60.9(6) 6_565 5_566
Na2 W2 W2 56.72(14) 7_556 5_566
K2 W2 W2 56.72(14) 7_556 5_566
K2 W2 W2 56.72(14) 3_455 5_566
Na2 W2 W2 56.72(14) 3_455 5_566
W4 W2 W2 50.1(5) 2_556 5_566
W4 W2 W2 50.1(5) 5_566 5_566
W3 W3 W3 90.000(8) 2_655 6
W3 W3 W3 59.0(15) 2_655 5_655
W3 W3 W3 31.0(15) 6 5_655
W3 W3 W5 161.3(9) 2_655 3_545
W3 W3 W5 71.4(6) 6 3_545
W3 W3 W5 102.3(17) 5_655 3_545
W3 W3 W5 13.5(6) 2_655 7
W3 W3 W5 76.5(4) 6 7
W3 W3 W5 45.5(13) 5_655 7
W5 W3 W5 147.9(10) 3_545 7
W3 W3 W1 107(5) 2_655 7_556
W3 W3 W1 110.6(4) 6 7_556
W3 W3 W1 117(3) 5_655 7_556
W5 W3 W1 79.4(17) 3_545 7_556
W5 W3 W1 112.4(15) 7 7_556
W3 W3 W1 61(4) 2_655 8_554
W3 W3 W1 108.8(3) 6 8_554
W3 W3 W1 91(2) 5_655 8_554
W5 W3 W1 126(2) 3_545 8_554
W5 W3 W1 65.5(12) 7 8_554
W1 W3 W1 138.6(6) 7_556 8_554
W3 W3 W2 168(3) 2_655 3_545
W3 W3 W2 80.0(3) 6 3_545
W3 W3 W2 110.8(16) 5_655 3_545
W5 W3 W2 11.4(13) 3_545 3_545
W5 W3 W2 155.4(8) 7 3_545
W1 W3 W2 82.7(5) 7_556 3_545
W1 W3 W2 116.5(9) 8_554 3_545
W3 W3 W1 104(4) 2_655 4_546
W3 W3 W1 51.0(4) 6 4_546
W3 W3 W1 65(2) 5_655 4_546
W5 W3 W1 63.4(16) 3_545 4_546
W5 W3 W1 95.8(11) 7 4_546
W1 W3 W1 59.7(5) 7_556 4_546
W1 W3 W1 156.8(6) 8_554 4_546
W2 W3 W1 74.6(4) 3_545 4_546
W3 W3 W1 65(4) 2_655 3_544
W3 W3 W1 53.8(3) 6 3_544
W3 W3 W1 44(2) 5_655 3_544
W5 W3 W1 102.9(15) 3_545 3_544
W5 W3 W1 56.3(11) 7 3_544
W1 W3 W1 160.8(8) 7_556 3_544
W1 W3 W1 54.9(5) 8_554 3_544
W2 W3 W1 103.3(6) 3_545 3_544
W1 W3 W1 103.9(4) 4_546 3_544
W3 W3 K2 147(3) 2_655 .
W3 W3 K2 117.1(2) 6 .
W3 W3 K2 145(2) 5_655 .
W5 W3 K2 49.0(8) 3_545 .
W5 W3 K2 157.9(13) 7 .
W1 W3 K2 47.8(3) 7_556 .
W1 W3 K2 120.4(6) 8_554 .
W2 W3 K2 44.9(2) 3_545 .
W1 W3 K2 82.1(5) 4_546 .
W1 W3 K2 145.6(7) 3_544 .
Na2 W4 K2 0.0(19) 7_556 7_556
Na2 W4 W4 21(4) 7_556 2_556
K2 W4 W4 21(4) 7_556 2_556
Na2 W4 W2 132(4) 7_556 .
K2 W4 W2 132(4) 7_556 .
W4 W4 W2 112.6(16) 2_556 .
Na2 W4 W1 135(5) 7_556 .
K2 W4 W1 135(5) 7_556 .
W4 W4 W1 131(5) 2_556 .
W2 W4 W1 74.5(6) . .
Na2 W4 W2 75(4) 7_556 5_566
K2 W4 W2 75(4) 7_556 5_566
W4 W4 W2 54.2(15) 2_556 5_566
W2 W4 W2 68.9(5) . 5_566
W1 W4 W2 89.4(7) . 5_566
Na2 W4 W5 107(4) 7_556 .
K2 W4 W5 107(4) 7_556 .
W4 W4 W5 91(3) 2_556 .
W2 W4 W5 30.6(8) . .
W1 W4 W5 105.1(10) . .
W2 W4 W5 67.9(9) 5_566 .
Na2 W4 W5 91(4) 7_556 5_566
K2 W4 W5 91(4) 7_556 5_566
W4 W4 W5 75(3) 2_556 5_566
W2 W4 W5 70.7(8) . 5_566
W1 W4 W5 61.1(10) . 5_566
W2 W4 W5 29.2(9) 5_566 5_566
W5 W4 W5 84.4(13) . 5_566
Na2 W4 W1 50(4) 7_556 2_556
K2 W4 W1 50(4) 7_556 2_556
W4 W4 W1 39(4) 2_556 2_556
W2 W4 W1 85.5(7) . 2_556
W1 W4 W1 150.0(8) . 2_556
W2 W4 W1 62.2(5) 5_566 2_556
W5 W4 W1 57.0(11) . 2_556
W5 W4 W1 91.4(11) 5_566 2_556
Na2 W4 Ca1 163(4) 7_556 .
K2 W4 Ca1 163(4) 7_556 .
W4 W4 Ca1 143.4(12) 2_556 .
W2 W4 Ca1 39.7(4) . .
W1 W4 Ca1 38.7(3) . .
W2 W4 Ca1 89.4(5) 5_566 .
W5 W4 Ca1 69.3(10) . .
W5 W4 Ca1 72.3(10) 5_566 .
W1 W4 Ca1 125.2(6) 2_556 .
W2 W5 W3 156(3) . 8_455
W2 W5 W3 156(3) . 3_455
W3 W5 W3 37.3(13) 8_455 3_455
W2 W5 W3 159(2) . 7
W3 W5 W3 5.2(4) 8_455 7
W3 W5 W3 32.1(10) 3_455 7
W2 W5 W3 159(2) . 4
W3 W5 W3 32.1(10) 8_455 4
W3 W5 W3 5.2(4) 3_455 4
W3 W5 W3 27.0(9) 7 4
W2 W5 W1 118.9(19) . 2_556
W3 W5 W1 65.3(16) 8_455 2_556
W3 W5 W1 85(2) 3_455 2_556
W3 W5 W1 67.3(12) 7 2_556
W3 W5 W1 81.6(15) 4 2_556
W2 W5 W1 118.9(19) . 5_566
W3 W5 W1 85(2) 8_455 5_566
W3 W5 W1 65.3(16) 3_455 5_566
W3 W5 W1 81.6(15) 7 5_566
W3 W5 W1 67.3(12) 4 5_566
W1 W5 W1 61.8(11) 2_556 5_566
W2 W5 W4 58.6(10) . 6_565
W3 W5 W4 145.3(18) 8_455 6_565
W3 W5 W4 110.3(10) 3_455 6_565
W3 W5 W4 140.5(14) 7 6_565
W3 W5 W4 115.1(9) 4 6_565
W1 W5 W4 109.7(16) 2_556 6_565
W1 W5 W4 64.7(8) 5_566 6_565
W2 W5 W4 58.6(10) . .
W3 W5 W4 110.3(10) 8_455 .
W3 W5 W4 145.3(18) 3_455 .
W3 W5 W4 115.1(9) 7 .
W3 W5 W4 140.5(14) 4 .
W1 W5 W4 64.7(8) 2_556 .
W1 W5 W4 109.7(16) 5_566 .
W4 W5 W4 96.1(15) 6_565 .
W2 W5 W4 68.7(12) . 5_566
W3 W5 W4 136(2) 8_455 5_566
W3 W5 W4 104.9(13) 3_455 5_566
W3 W5 W4 131.6(17) 7 5_566
W3 W5 W4 109.2(11) 4 5_566
W1 W5 W4 97.2(15) 2_556 5_566
W1 W5 W4 52.2(8) 5_566 5_566
W4 W5 W4 13.5(10) 6_565 5_566
W4 W5 W4 95.6(13) . 5_566
W2 W5 W4 68.7(12) . 2_556
W3 W5 W4 104.9(13) 8_455 2_556
W3 W5 W4 136(2) 3_455 2_556
W3 W5 W4 109.2(11) 7 2_556
W3 W5 W4 131.6(17) 4 2_556
W1 W5 W4 52.2(8) 2_556 2_556
W1 W5 W4 97.2(15) 5_566 2_556
W4 W5 W4 95.6(13) 6_565 2_556
W4 W5 W4 13.5(10) . 2_556
W4 W5 W4 92.0(15) 5_566 2_556
W2 W5 K2 64.6(10) . 3_455
W3 W5 K2 139.7(19) 8_455 3_455
W3 W5 K2 106.2(10) 3_455 3_455
W3 W5 K2 135.1(14) 7 3_455
W3 W5 K2 110.8(9) 4 3_455
W1 W5 K2 104.3(15) 2_556 3_455
W1 W5 K2 57.9(6) 5_566 3_455
W4 W5 K2 6.8(5) 6_565 3_455
W4 W5 K2 97.6(13) . 3_455
W4 W5 K2 7.1(5) 5_566 3_455
W4 W5 K2 95.5(13) 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 W1 2.370(4) .
Ca1 W1 2.370(4) 6_565
Ca1 W2 2.427(6) .
Ca1 O2 2.446(3) .
Ca1 O2 2.446(3) 6_565
Ca1 O3 2.452(3) 6_565
Ca1 O3 2.452(3) .
Ca1 Al3 3.1823(16) 6_565
Ca1 Si3 3.1823(16) 6_565
Ca1 Si3 3.1823(16) .
Ca1 Si1 3.6194(15) 7_556
K2 O7 2.721(5) .
K2 O7 2.721(5) 2_656
K2 W2 2.763(7) 7_556
K2 W2 2.763(7) 3_545
K2 W1 2.877(4) 7_556
K2 W1 2.877(4) 8
K2 W5 3.05(3) 3_545
K2 W5 3.05(3) 7_556
K2 O4 3.090(6) .
K2 O4 3.090(6) 2_656
K2 Si2 3.560(5) .
K2 Si2 3.560(5) 2_656
Si1 O2 1.611(2) 7_556
Si1 O5 1.612(3) .
Si1 O4 1.622(3) 8_455
Si1 O1 1.6259(16) .
Si1 Ca1 3.6194(15) 7_556
Si2 O7 1.602(3) .
Si2 O6 1.6169(18) .
Si2 O3 1.620(3) 2_657
Si2 O4 1.630(3) .
Si3 O5 1.730(3) .
Si3 O7 1.731(3) .
Si3 O3 1.749(3) .
Si3 O2 1.755(3) .
O1 Si1 1.6259(16) 6
O2 Si1 1.611(2) 7_556
O3 Si2 1.620(3) 2_657
O4 Si1 1.622(3) 8
O6 Si2 1.6170(18) 6_565
W1 W4 2.60(2) .
W1 W3 2.66(3) 7_556
W1 Na2 2.877(4) 7_556
W1 K2 2.877(4) 7_556
W1 W5 2.88(4) 5_566
W1 W3 2.92(2) 8_456
W1 W1 2.958(10) 6_565
W1 W2 3.082(6) .
W1 W4 3.11(3) 2_556
W1 W3 3.21(2) 4_556
W2 W5 1.49(4) .
W2 W4 2.49(2) .
W2 W4 2.49(2) 6_565
W2 Na2 2.763(7) 7_556
W2 K2 2.763(7) 7_556
W2 K2 2.763(7) 3_455
W2 Na2 2.763(7) 3_455
W2 W4 2.84(2) 2_556
W2 W4 2.84(2) 5_566
W2 W2 3.033(13) 5_566
W3 W3 0.65(3) 2_655
W3 W3 1.08(3) 6
W3 W3 1.26(3) 5_655
W3 W5 1.69(4) 3_545
W3 W5 2.32(4) 7
W3 W1 2.66(3) 7_556
W3 W1 2.92(2) 8_554
W3 W2 3.110(18) 3_545
W3 W1 3.21(2) 4_546
W3 W1 3.42(2) 3_544
W4 Na2 0.38(2) 7_556
W4 K2 0.38(2) 7_556
W4 W4 0.71(5) 2_556
W4 W2 2.84(2) 5_566
W4 W5 2.92(4) .
W4 W5 3.02(4) 5_566
W4 W1 3.11(3) 2_556
W5 W3 1.69(4) 8_455
W5 W3 1.69(4) 3_455
W5 W3 2.32(4) 7
W5 W3 2.32(4) 4
W5 W1 2.88(4) 2_556
W5 W1 2.88(4) 5_566
W5 W4 2.92(4) 6_565
W5 W4 3.02(4) 5_566
W5 W4 3.02(4) 2_556
W5 K2 3.05(3) 3_455
