#------------------------------------------------------------------------------
#$Date: 2017-11-18 00:57:09 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548102.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_1548102
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 H29.74 K1.03 Na1.44 O62.87 Si16.07'
_chemical_formula_weight         1884.04
_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                 110.337(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.786(3)
_cell_length_b                   13.1593(18)
_cell_length_c                   7.5294(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1373.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         170(50)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.444
_diffrn_measured_fraction_theta_max 0.444
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       16
_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            6420
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.991
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             951
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0374
_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)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                742
_reflns_number_total             1011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_017_lau_abs_out.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum
'H29.74 Al7.93 Ca2.73 K1.03 Na1.44 O62.87 Si16.07'
_cod_database_code               1548102
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 0.23878(10) 0.5000 0.76590(17) 0.0189(3) Uani 0.68 2 d SP . .
Na1 Na 0.23878(10) 0.5000 0.76590(17) 0.0189(3) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1763(5) 0.5000 0.0234(14) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1763(5) 0.5000 0.0234(14) Uani 0.04 2 d SP . .
Si1 Si 0.23657(8) 0.11728(8) 0.64951(12) 0.0099(2) Uani 1 1 d . . .
Si2 Si 0.57767(8) 0.38377(8) 0.82117(12) 0.0106(2) Uani 1 1 d . . .
Si3 Si 0.36947(9) 0.30780(9) 0.76565(13) 0.0110(3) Uani 0.01 1 d P . .
Al3 Al 0.36947(9) 0.30780(9) 0.76565(13) 0.0110(3) Uani 0.99 1 d P . .
O1 O 0.2607(3) 0.0000 0.7202(4) 0.0134(8) Uani 1 2 d S . .
O2 O 0.28877(18) 0.37596(18) 0.5760(3) 0.0138(6) Uani 1 1 d . . .
O3 O 0.35962(19) 0.37827(18) 0.9552(3) 0.0157(6) Uani 1 1 d . . .
O4 O 0.64456(18) 0.3458(2) 0.7020(3) 0.0167(6) Uani 1 1 d . . .
O5 O 0.32982(19) 0.18329(19) 0.7637(3) 0.0149(6) Uani 1 1 d . . .
O6 O 0.5446(3) 0.5000 0.7634(4) 0.0171(9) Uani 1 2 d S . .
O7 O 0.48648(19) 0.3088(2) 0.7670(3) 0.0148(7) Uani 1 1 d . . .
W1 O 0.1374(3) 0.3879(4) 0.8577(5) 0.069(2) Uani 0.847(8) 1 d P . .
W2 O 0.0982(5) 0.5000 0.4805(8) 0.039(2) Uani 0.749(10) 2 d SP . .
W3 O 0.508(3) 0.0435(11) 0.040(3) 0.102(12) Uiso 0.241(7) 1 d P . .
W4 O 0.0269(17) 0.3366(13) 0.526(3) 0.088(9) Uiso 0.311(8) 1 d P . .
W5 O 0.042(4) 0.5000 0.283(8) 0.15(3) Uiso 0.169(19) 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'
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 77.0(3) . 6_565
W1 Ca1 W2 79.83(15) . .
W1 Ca1 W2 79.83(15) 6_565 .
W1 Ca1 O2 96.04(13) . .
W1 Ca1 O2 159.27(14) 6_565 .
W2 Ca1 O2 79.73(12) . .
W1 Ca1 O2 159.27(14) . 6_565
W1 Ca1 O2 96.04(13) 6_565 6_565
W2 Ca1 O2 79.73(12) . 6_565
O2 Ca1 O2 83.66(11) . 6_565
W1 Ca1 O3 130.05(11) . 6_565
W1 Ca1 O3 80.27(14) 6_565 6_565
W2 Ca1 O3 138.13(7) . 6_565
O2 Ca1 O3 117.90(10) . 6_565
O2 Ca1 O3 66.24(8) 6_565 6_565
W1 Ca1 O3 80.27(14) . .
W1 Ca1 O3 130.05(11) 6_565 .
W2 Ca1 O3 138.13(7) . .
O2 Ca1 O3 66.24(8) . .
O2 Ca1 O3 117.90(10) 6_565 .
O3 Ca1 O3 81.52(12) 6_565 .
W1 Ca1 Al3 160.05(12) . 6_565
W1 Ca1 Al3 87.20(14) 6_565 6_565
W2 Ca1 Al3 109.54(8) . 6_565
O2 Ca1 Al3 102.88(7) . 6_565
O2 Ca1 Al3 33.19(6) 6_565 6_565
O3 Ca1 Al3 33.06(5) 6_565 6_565
O3 Ca1 Al3 101.50(8) . 6_565
W1 Ca1 Si3 160.05(12) . 6_565
W1 Ca1 Si3 87.20(14) 6_565 6_565
W2 Ca1 Si3 109.54(8) . 6_565
O2 Ca1 Si3 102.88(7) . 6_565
O2 Ca1 Si3 33.19(6) 6_565 6_565
O3 Ca1 Si3 33.06(5) 6_565 6_565
O3 Ca1 Si3 101.50(8) . 6_565
Al3 Ca1 Si3 0.00(4) 6_565 6_565
W1 Ca1 Si3 87.20(14) . .
W1 Ca1 Si3 160.05(12) 6_565 .
W2 Ca1 Si3 109.54(8) . .
O2 Ca1 Si3 33.19(6) . .
O2 Ca1 Si3 102.88(7) 6_565 .
O3 Ca1 Si3 101.50(8) 6_565 .
O3 Ca1 Si3 33.06(5) . .
Al3 Ca1 Si3 105.22(6) 6_565 .
Si3 Ca1 Si3 105.22(6) 6_565 .
W1 Ca1 Si1 104.50(11) . 7_556
W1 Ca1 Si1 141.38(11) 6_565 7_556
W2 Ca1 Si1 62.95(13) . 7_556
O2 Ca1 Si1 21.38(6) . 7_556
O2 Ca1 Si1 68.76(6) 6_565 7_556
O3 Ca1 Si1 120.59(7) 6_565 7_556
O3 Ca1 Si1 87.24(6) . 7_556
Al3 Ca1 Si1 95.44(4) 6_565 7_556
Si3 Ca1 Si1 95.44(4) 6_565 7_556
Si3 Ca1 Si1 54.34(3) . 7_556
O7 K2 O7 100.3(2) . 2_656
O7 K2 W2 108.87(12) . 7_556
O7 K2 W2 138.67(14) 2_656 7_556
O7 K2 W2 138.67(14) . 3_545
O7 K2 W2 108.87(12) 2_656 3_545
W2 K2 W2 66.1(3) 7_556 3_545
O7 K2 W1 132.07(16) . 7_556
O7 K2 W1 72.91(9) 2_656 7_556
W2 K2 W1 65.85(16) 7_556 7_556
W2 K2 W1 85.2(2) 3_545 7_556
O7 K2 W1 72.91(9) . 8
O7 K2 W1 132.07(16) 2_656 8
W2 K2 W1 85.2(2) 7_556 8
W2 K2 W1 65.85(16) 3_545 8
W1 K2 W1 145.9(3) 7_556 8
O7 K2 W5 166.6(10) . 3_545
O7 K2 W5 90.7(8) 2_656 3_545
W2 K2 W5 66.0(9) 7_556 3_545
W2 K2 W5 28.2(10) 3_545 3_545
W1 K2 W5 58.6(11) 7_556 3_545
W1 K2 W5 94.0(10) 8 3_545
O7 K2 W5 90.7(8) . 7_556
O7 K2 W5 166.6(10) 2_656 7_556
W2 K2 W5 28.2(10) 7_556 7_556
W2 K2 W5 66.0(9) 3_545 7_556
W1 K2 W5 94.0(11) 7_556 7_556
W1 K2 W5 58.6(11) 8 7_556
W5 K2 W5 79.6(16) 3_545 7_556
O7 K2 O4 52.49(11) . .
O7 K2 O4 71.71(14) 2_656 .
W2 K2 O4 149.62(13) 7_556 .
W2 K2 O4 110.15(13) 3_545 .
W1 K2 O4 144.36(18) 7_556 .
W1 K2 O4 67.04(12) 8 .
W5 K2 O4 125.7(11) 3_545 .
W5 K2 O4 121.5(10) 7_556 .
O7 K2 O4 71.71(14) . 2_656
O7 K2 O4 52.49(11) 2_656 2_656
W2 K2 O4 110.15(13) 7_556 2_656
W2 K2 O4 149.62(13) 3_545 2_656
W1 K2 O4 67.04(12) 7_556 2_656
W1 K2 O4 144.36(18) 8 2_656
W5 K2 O4 121.5(10) 3_545 2_656
W5 K2 O4 125.7(11) 7_556 2_656
O4 K2 O4 87.89(19) . 2_656
O7 K2 Si2 25.36(7) . .
O7 K2 Si2 85.49(16) 2_656 .
W2 K2 Si2 131.14(11) 7_556 .
W2 K2 Si2 128.84(12) 3_545 .
W1 K2 Si2 144.7(2) 7_556 .
W1 K2 Si2 68.52(11) 8 .
W5 K2 Si2 151.3(12) 3_545 .
W5 K2 Si2 107.5(8) 7_556 .
O4 K2 Si2 27.16(6) . .
O4 K2 Si2 77.65(14) 2_656 .
O7 K2 Si2 85.49(16) . 2_656
O7 K2 Si2 25.36(7) 2_656 2_656
W2 K2 Si2 128.84(12) 7_556 2_656
W2 K2 Si2 131.14(11) 3_545 2_656
W1 K2 Si2 68.52(11) 7_556 2_656
W1 K2 Si2 144.7(2) 8 2_656
W5 K2 Si2 107.5(8) 3_545 2_656
W5 K2 Si2 151.3(12) 7_556 2_656
O4 K2 Si2 77.65(14) . 2_656
O4 K2 Si2 27.16(6) 2_656 2_656
Si2 K2 Si2 79.94(13) . 2_656
O5 Si1 O2 112.16(13) . 7_556
O5 Si1 O4 110.24(15) . 8_455
O2 Si1 O4 109.53(13) 7_556 8_455
O5 Si1 O1 106.72(15) . .
O2 Si1 O1 109.93(14) 7_556 .
O4 Si1 O1 108.17(16) 8_455 .
O5 Si1 Ca1 111.61(10) . 7_556
O2 Si1 Ca1 33.67(9) 7_556 7_556
O4 Si1 Ca1 133.26(10) 8_455 7_556
O1 Si1 Ca1 78.58(11) . 7_556
O7 Si2 O3 111.35(13) . 2_657
O7 Si2 O6 111.36(18) . .
O3 Si2 O6 109.42(15) 2_657 .
O7 Si2 O4 106.80(15) . .
O3 Si2 O4 108.77(14) 2_657 .
O6 Si2 O4 109.05(16) . .
O7 Si2 K2 46.53(10) . .
O3 Si2 K2 127.26(11) 2_657 .
O6 Si2 K2 123.08(13) . .
O4 Si2 K2 60.33(10) . .
O7 Si3 O5 109.95(13) . .
O7 Si3 O3 111.01(13) . .
O5 Si3 O3 112.52(12) . .
O7 Si3 O2 113.41(12) . .
O5 Si3 O2 110.04(13) . .
O3 Si3 O2 99.60(12) . .
O7 Si3 Ca1 126.97(10) . .
O5 Si3 Ca1 123.08(10) . .
O3 Si3 Ca1 49.90(9) . .
O2 Si3 Ca1 49.72(8) . .
O7 Si3 K2 44.71(9) . .
O5 Si3 K2 77.88(12) . .
O3 Si3 K2 154.84(10) . .
O2 Si3 K2 97.78(9) . .
Ca1 Si3 K2 144.21(8) . .
Si1 O1 Si1 142.2(2) 6 .
Si1 O2 Si3 136.85(16) 7_556 .
Si1 O2 Ca1 124.95(13) 7_556 .
Si3 O2 Ca1 97.09(10) . .
Si2 O3 Si3 133.85(16) 2_657 .
Si2 O3 Ca1 127.87(13) 2_657 .
Si3 O3 Ca1 97.03(10) . .
Si1 O4 Si2 140.03(19) 8 .
Si1 O4 K2 126.26(12) 8 .
Si2 O4 K2 92.51(11) . .
Si1 O5 Si3 137.72(17) . .
Si2 O6 Si2 141.8(3) . 6_565
Si2 O7 Si3 139.25(18) . .
Si2 O7 K2 108.11(14) . .
Si3 O7 K2 108.77(11) . .
Ca1 W1 W4 97.7(5) . .
Ca1 W1 W3 121.7(4) . 7_556
W4 W1 W3 93.8(8) . 7_556
Ca1 W1 W3 122.6(4) . 8_456
W4 W1 W3 104.2(8) . 8_456
W3 W1 W3 11.1(11) 7_556 8_456
Ca1 W1 K2 102.84(14) . 7_556
W4 W1 K2 5.4(6) . 7_556
W3 W1 K2 89.5(6) 7_556 7_556
W3 W1 K2 99.7(6) 8_456 7_556
Ca1 W1 Na2 102.84(14) . 7_556
W4 W1 Na2 5.4(6) . 7_556
W3 W1 Na2 89.5(6) 7_556 7_556
W3 W1 Na2 99.7(6) 8_456 7_556
K2 W1 Na2 0.0(2) 7_556 7_556
Ca1 W1 W5 99.6(8) . 5_566
W4 W1 W5 65.4(10) . 5_566
W3 W1 W5 37.8(11) 7_556 5_566
W3 W1 W5 48.3(12) 8_456 5_566
K2 W1 W5 63.1(9) 7_556 5_566
Na2 W1 W5 63.1(9) 7_556 5_566
Ca1 W1 W1 51.51(13) . 6_565
W4 W1 W1 105.3(4) . 6_565
W3 W1 W1 70.3(4) 7_556 6_565
W3 W1 W1 71.6(4) 8_456 6_565
K2 W1 W1 107.07(15) 7_556 6_565
Na2 W1 W1 107.07(15) 7_556 6_565
W5 W1 W1 59.3(6) 5_566 6_565
Ca1 W1 W2 50.73(13) . .
W4 W1 W2 51.1(5) . .
W3 W1 W2 101.1(5) 7_556 .
W3 W1 W2 110.4(5) 8_456 .
K2 W1 W2 55.32(14) 7_556 .
Na2 W1 W2 55.32(14) 7_556 .
W5 W1 W2 64.0(10) 5_566 .
W1 W1 W2 61.29(10) 6_565 .
Ca1 W1 W4 103.4(5) . 2_556
W4 W1 W4 9.9(11) . 2_556
W3 W1 W4 84.0(7) 7_556 2_556
W3 W1 W4 94.4(8) 8_456 2_556
K2 W1 W4 6.2(4) 7_556 2_556
Na2 W1 W4 6.2(4) 7_556 2_556
W5 W1 W4 56.9(10) 5_566 2_556
W1 W1 W4 102.4(3) 6_565 2_556
W2 W1 W4 54.2(4) . 2_556
Ca1 W1 W3 102.4(5) . 4_556
W4 W1 W3 98.5(8) . 4_556
W3 W1 W3 19.3(5) 7_556 4_556
W3 W1 W3 22.9(7) 8_456 4_556
K2 W1 W3 95.5(5) 7_556 4_556
Na2 W1 W3 95.5(5) 7_556 4_556
W5 W1 W3 33.8(10) 5_566 4_556
W1 W1 W3 51.0(5) 6_565 4_556
W2 W1 W3 89.4(4) . 4_556
W4 W1 W3 89.4(7) 2_556 4_556
W5 W2 Ca1 159(2) . .
W5 W2 W4 91.1(13) . .
Ca1 W2 W4 98.8(5) . .
W5 W2 W4 91.1(13) . 6_565
Ca1 W2 W4 98.8(5) . 6_565
W4 W2 W4 121.1(13) . 6_565
W5 W2 Na2 85.8(13) . 7_556
Ca1 W2 Na2 104.96(14) . 7_556
W4 W2 Na2 6.3(5) . 7_556
W4 W2 Na2 117.8(6) 6_565 7_556
W5 W2 K2 85.8(13) . 7_556
Ca1 W2 K2 104.96(14) . 7_556
W4 W2 K2 6.3(5) . 7_556
W4 W2 K2 117.8(6) 6_565 7_556
Na2 W2 K2 0.0 7_556 7_556
W5 W2 K2 85.8(13) . 3_455
Ca1 W2 K2 104.96(14) . 3_455
W4 W2 K2 117.8(6) . 3_455
W4 W2 K2 6.3(5) 6_565 3_455
Na2 W2 K2 113.9(3) 7_556 3_455
K2 W2 K2 113.9(3) 7_556 3_455
W5 W2 Na2 85.8(13) . 3_455
Ca1 W2 Na2 104.96(14) . 3_455
W4 W2 Na2 117.8(6) . 3_455
W4 W2 Na2 6.3(5) 6_565 3_455
Na2 W2 Na2 113.9(3) 7_556 3_455
K2 W2 Na2 113.9(3) 7_556 3_455
K2 W2 Na2 0.0 3_455 3_455
W5 W2 W4 80.8(16) . 2_556
Ca1 W2 W4 111.8(5) . 2_556
W4 W2 W4 14.5(9) . 2_556
W4 W2 W4 110.9(5) 6_565 2_556
Na2 W2 W4 8.4(4) 7_556 2_556
K2 W2 W4 8.4(4) 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 80.8(16) . 5_566
Ca1 W2 W4 111.8(5) . 5_566
W4 W2 W4 110.9(5) . 5_566
W4 W2 W4 14.5(9) 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 8.4(4) 3_455 5_566
Na2 W2 W4 8.4(4) 3_455 5_566
W4 W2 W4 99.1(9) 2_556 5_566
W5 W2 W2 82(2) . 5_566
Ca1 W2 W2 118.3(3) . 5_566
W4 W2 W2 61.0(6) . 5_566
W4 W2 W2 61.0(6) 6_565 5_566
Na2 W2 W2 56.97(13) 7_556 5_566
K2 W2 W2 56.97(13) 7_556 5_566
K2 W2 W2 56.97(13) 3_455 5_566
Na2 W2 W2 56.97(13) 3_455 5_566
W4 W2 W2 49.9(5) 2_556 5_566
W4 W2 W2 49.9(5) 5_566 5_566
W3 W3 W3 90.000(13) 2_655 6
W3 W3 W3 64(2) 2_655 5_655
W3 W3 W3 26(2) 6 5_655
W3 W3 W5 160(4) 2_655 3_545
W3 W3 W5 71.7(7) 6 3_545
W3 W3 W5 98(2) 5_655 3_545
W3 W3 W5 15(3) 2_655 7
W3 W3 W5 75.9(5) 6 7
W3 W3 W5 49.9(18) 5_655 7
W5 W3 W5 147.5(11) 3_545 7
W3 W3 W1 102(7) 2_655 7_556
W3 W3 W1 109.7(4) 6 7_556
W3 W3 W1 113(4) 5_655 7_556
W5 W3 W1 77(2) 3_545 7_556
W5 W3 W1 112.6(19) 7 7_556
W3 W3 W1 66(7) 2_655 8_554
W3 W3 W1 108.4(4) 6 8_554
W3 W3 W1 96(3) 5_655 8_554
W5 W3 W1 126(3) 3_545 8_554
W5 W3 W1 66.6(15) 7 8_554
W1 W3 W1 140.2(7) 7_556 8_554
W3 W3 W2 169.6(4) 2_655 3_545
W3 W3 W2 79.6(3) 6 3_545
W3 W3 W2 106(2) 5_655 3_545
W5 W3 W2 11.1(15) 3_545 3_545
W5 W3 W2 154.8(9) 7 3_545
W1 W3 W2 81.2(7) 7_556 3_545
W1 W3 W2 116.9(11) 8_554 3_545
W3 W3 W1 100(6) 2_655 4_546
W3 W3 W1 51.0(5) 6 4_546
W3 W3 W1 61(3) 5_655 4_546
W5 W3 W1 62.1(18) 3_545 4_546
W5 W3 W1 95.6(13) 7 4_546
W1 W3 W1 58.7(7) 7_556 4_546
W1 W3 W1 157.1(7) 8_554 4_546
W2 W3 W1 73.1(5) 3_545 4_546
W3 W3 W1 70(6) 2_655 3_544
W3 W3 W1 53.0(4) 6 3_544
W3 W3 W1 46(3) 5_655 3_544
W5 W3 W1 102.9(17) 3_545 3_544
W5 W3 W1 56.9(14) 7 3_544
W1 W3 W1 159.9(9) 7_556 3_544
W1 W3 W1 55.5(6) 8_554 3_544
W2 W3 W1 102.9(8) 3_545 3_544
W1 W3 W1 103.2(4) 4_546 3_544
W3 W3 K2 144(5) 2_655 .
W3 W3 K2 116.5(3) 6 .
W3 W3 K2 139(3) 5_655 .
W5 W3 K2 47.9(9) 3_545 .
W5 W3 K2 158.0(17) 7 .
W1 W3 K2 47.3(4) 7_556 .
W1 W3 K2 121.0(7) 8_554 .
W2 W3 K2 44.4(3) 3_545 .
W1 W3 K2 81.0(6) 4_546 .
W1 W3 K2 145.1(9) 3_544 .
Na2 W4 K2 0.0(15) 7_556 7_556
Na2 W4 W4 24(3) 7_556 2_556
K2 W4 W4 24(3) 7_556 2_556
Na2 W4 W2 133(4) 7_556 .
K2 W4 W2 133(4) 7_556 .
W4 W4 W2 110.7(15) 2_556 .
Na2 W4 W1 139(4) 7_556 .
K2 W4 W1 139(4) 7_556 .
W4 W4 W1 135(4) 2_556 .
W2 W4 W1 75.3(5) . .
Na2 W4 W2 78(3) 7_556 5_566
K2 W4 W2 78(3) 7_556 5_566
W4 W4 W2 54.8(15) 2_556 5_566
W2 W4 W2 69.1(5) . 5_566
W1 W4 W2 90.4(7) . 5_566
Na2 W4 W5 106(4) 7_556 .
K2 W4 W5 106(4) 7_556 .
W4 W4 W5 88(3) 2_556 .
W2 W4 W5 29.8(10) . .
W1 W4 W5 105.0(12) . .
W2 W4 W5 67.3(11) 5_566 .
Na2 W4 W5 95(4) 7_556 5_566
K2 W4 W5 95(4) 7_556 5_566
W4 W4 W5 77(3) 2_556 5_566
W2 W4 W5 70.6(9) . 5_566
W1 W4 W5 62.8(12) . 5_566
W2 W4 W5 28.5(11) 5_566 5_566
W5 W4 W5 83.1(16) . 5_566
Na2 W4 W1 49(3) 7_556 2_556
K2 W4 W1 49(3) 7_556 2_556
W4 W4 W1 35(3) 2_556 2_556
W2 W4 W1 85.2(6) . 2_556
W1 W4 W1 150.6(8) . 2_556
W2 W4 W1 61.8(5) 5_566 2_556
W5 W4 W1 57.3(13) . 2_556
W5 W4 W1 90.2(13) 5_566 2_556
Na2 W4 Ca1 168(4) 7_556 .
K2 W4 Ca1 168(4) 7_556 .
W4 W4 Ca1 144.2(7) 2_556 .
W2 W4 Ca1 40.0(3) . .
W1 W4 Ca1 39.3(3) . .
W2 W4 Ca1 90.2(5) 5_566 .
W5 W4 Ca1 68.8(12) . .
W5 W4 Ca1 73.5(12) 5_566 .
W1 W4 Ca1 125.2(6) 2_556 .
W2 W5 W3 155(3) . 8_455
W2 W5 W3 155(3) . 3_455
W3 W5 W3 36.7(14) 8_455 3_455
W2 W5 W3 159(3) . 7
W3 W5 W3 4.7(10) 8_455 7
W3 W5 W3 32.5(11) 3_455 7
W2 W5 W3 159(3) . 4
W3 W5 W3 32.5(11) 8_455 4
W3 W5 W3 4.7(10) 3_455 4
W3 W5 W3 28.1(10) 7 4
W2 W5 W4 59.1(13) . 6_565
W3 W5 W4 145(2) 8_455 6_565
W3 W5 W4 110.5(10) 3_455 6_565
W3 W5 W4 140.5(18) 7 6_565
W3 W5 W4 114.1(10) 4 6_565
W2 W5 W4 59.1(13) . .
W3 W5 W4 110.5(10) 8_455 .
W3 W5 W4 145(2) 3_455 .
W3 W5 W4 114.1(10) 7 .
W3 W5 W4 140.5(18) 4 .
W4 W5 W4 96.7(18) 6_565 .
W2 W5 W1 121(2) . 2_556
W3 W5 W1 64.9(19) 8_455 2_556
W3 W5 W1 84(2) 3_455 2_556
W3 W5 W1 65.1(15) 7 2_556
W3 W5 W1 80.0(18) 4 2_556
W4 W5 W1 110.7(19) 6_565 2_556
W4 W5 W1 65.8(9) . 2_556
W2 W5 W1 121(2) . 5_566
W3 W5 W1 84(2) 8_455 5_566
W3 W5 W1 64.9(19) 3_455 5_566
W3 W5 W1 80.0(18) 7 5_566
W3 W5 W1 65.1(15) 4 5_566
W4 W5 W1 65.8(9) 6_565 5_566
W4 W5 W1 110.7(19) . 5_566
W1 W5 W1 61.4(13) 2_556 5_566
W2 W5 W4 70.7(16) . 5_566
W3 W5 W4 134(3) 8_455 5_566
W3 W5 W4 104.0(15) 3_455 5_566
W3 W5 W4 130(2) 7 5_566
W3 W5 W4 106.8(13) 4 5_566
W4 W5 W4 14.8(9) 6_565 5_566
W4 W5 W4 96.9(16) . 5_566
W1 W5 W4 97.2(18) 2_556 5_566
W1 W5 W4 51.8(9) 5_566 5_566
W2 W5 W4 70.7(16) . 2_556
W3 W5 W4 104.0(15) 8_455 2_556
W3 W5 W4 134(3) 3_455 2_556
W3 W5 W4 106.8(13) 7 2_556
W3 W5 W4 130(2) 4 2_556
W4 W5 W4 96.9(16) 6_565 2_556
W4 W5 W4 14.8(9) . 2_556
W1 W5 W4 51.8(9) 2_556 2_556
W1 W5 W4 97.2(18) 5_566 2_556
W4 W5 W4 93.4(18) 5_566 2_556
W2 W5 K2 66.0(13) . 7_556
W3 W5 K2 105.6(11) 8_455 7_556
W3 W5 K2 139(2) 3_455 7_556
W3 W5 K2 108.8(11) 7 7_556
W3 W5 K2 134.1(18) 4 7_556
W4 W5 K2 99.0(16) 6_565 7_556
W4 W5 K2 7.6(4) . 7_556
W1 W5 K2 58.3(7) 2_556 7_556
W1 W5 K2 104.9(18) 5_566 7_556
W4 W5 K2 97.3(16) 5_566 7_556
W4 W5 K2 7.8(4) 2_556 7_556
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 2.415(6) .
Ca1 O2 2.447(2) .
Ca1 O2 2.447(2) 6_565
Ca1 O3 2.454(3) 6_565
Ca1 O3 2.454(3) .
Ca1 Al3 3.1833(15) 6_565
Ca1 Si3 3.1833(15) 6_565
Ca1 Si3 3.1833(15) .
Ca1 Si1 3.6181(14) 7_556
K2 O7 2.720(5) .
K2 O7 2.720(5) 2_656
K2 W2 2.767(6) 7_556
K2 W2 2.767(6) 3_545
K2 W1 2.880(4) 7_556
K2 W1 2.880(4) 8
K2 W5 3.02(3) 3_545
K2 W5 3.02(3) 7_556
K2 O4 3.098(5) .
K2 O4 3.098(5) 2_656
K2 Si2 3.562(5) .
K2 Si2 3.562(5) 2_656
Si1 O5 1.603(3) .
Si1 O2 1.609(2) 7_556
Si1 O4 1.618(3) 8_455
Si1 O1 1.6311(15) .
Si1 Ca1 3.6181(14) 7_556
Si2 O7 1.605(3) .
Si2 O3 1.617(2) 2_657
Si2 O6 1.6185(16) .
Si2 O4 1.628(3) .
Si3 O7 1.727(3) .
Si3 O5 1.739(3) .
Si3 O3 1.750(2) .
Si3 O2 1.756(3) .
O1 Si1 1.6311(15) 6
O2 Si1 1.609(2) 7_556
O3 Si2 1.617(2) 2_657
O4 Si1 1.618(3) 8
O6 Si2 1.6185(16) 6_565
W1 W4 2.56(2) .
W1 W3 2.68(4) 7_556
W1 W3 2.86(3) 8_456
W1 K2 2.880(4) 7_556
W1 Na2 2.880(4) 7_556
W1 W5 2.89(5) 5_566
W1 W1 2.950(9) 6_565
W1 W2 3.071(6) .
W1 W4 3.13(2) 2_556
W1 W3 3.25(3) 4_556
W2 W5 1.43(5) .
W2 W4 2.47(2) .
W2 W4 2.47(2) 6_565
W2 Na2 2.767(6) 7_556
W2 K2 2.767(6) 7_556
W2 K2 2.767(6) 3_455
W2 Na2 2.767(6) 3_455
W2 W4 2.83(2) 2_556
W2 W4 2.83(2) 5_566
W2 W2 3.017(13) 5_566
W3 W3 0.56(5) 2_655
W3 W3 1.14(3) 6
W3 W3 1.27(3) 5_655
W3 W5 1.82(5) 3_545
W3 W5 2.35(6) 7
W3 W1 2.68(4) 7_556
W3 W1 2.86(3) 8_554
W3 W2 3.17(2) 3_545
W3 W1 3.25(3) 4_546
W3 W1 3.40(3) 3_544
W4 Na2 0.41(2) 7_556
W4 K2 0.41(2) 7_556
W4 W4 0.76(5) 2_556
W4 W2 2.83(2) 5_566
W4 W5 2.88(4) .
W4 W5 2.96(4) 5_566
W4 W1 3.13(2) 2_556
W5 W3 1.82(5) 8_455
W5 W3 1.82(5) 3_455
W5 W3 2.35(6) 7
W5 W3 2.35(6) 4
W5 W4 2.88(4) 6_565
W5 W1 2.89(5) 2_556
W5 W1 2.89(5) 5_566
W5 W4 2.96(4) 5_566
W5 W4 2.96(4) 2_556
W5 K2 3.02(3) 7_556
