#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:03:50 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548106.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_1548106
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 H30.22 K1.03 Na1.44 O63.11 Si16.07'
_chemical_formula_weight         1888.37
_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                 110.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.769(4)
_cell_length_b                   13.115(3)
_cell_length_c                   7.4834(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1358.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         910(50)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.440
_diffrn_measured_fraction_theta_max 0.440
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6280
_diffrn_reflns_theta_full        31.07
_diffrn_reflns_theta_max         31.07
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.003
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             953
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0471
_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)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                577
_reflns_number_total             999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_096_lau_abs_out.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1358.1(5)
_cod_original_formula_sum
'H30.22 Al7.93 Ca2.73 K1.03 Na1.44 O63.11 Si16.07'
_cod_database_code               1548106
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 0.23754(14) 0.5000 0.7677(2) 0.0236(5) Uani 0.68 2 d SP . .
Na1 Na 0.23754(14) 0.5000 0.7677(2) 0.0236(5) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1760(9) 0.5000 0.030(3) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1760(9) 0.5000 0.030(3) Uani 0.04 2 d SP . .
Si1 Si 0.23575(11) 0.11728(12) 0.64936(18) 0.0155(4) Uani 1 1 d . . .
Si2 Si 0.57620(12) 0.38366(13) 0.81732(18) 0.0171(4) Uani 1 1 d . . .
Si3 Si 0.36833(13) 0.30796(14) 0.76729(19) 0.0173(4) Uani 0.01 1 d P . .
Al3 Al 0.36833(13) 0.30796(14) 0.76729(19) 0.0173(4) Uani 0.99 1 d P . .
O1 O 0.2581(4) 0.0000 0.7229(6) 0.0175(13) Uani 1 2 d S . .
O2 O 0.2873(3) 0.3759(3) 0.5766(4) 0.0163(9) Uani 1 1 d . . .
O3 O 0.3597(3) 0.3792(3) 0.9585(4) 0.0208(10) Uani 1 1 d . . .
O4 O 0.6423(3) 0.3447(3) 0.6955(4) 0.0213(10) Uani 1 1 d . . .
O5 O 0.3296(3) 0.1832(3) 0.7688(4) 0.0220(10) Uani 1 1 d . . .
O6 O 0.5421(4) 0.5000 0.7570(6) 0.0193(13) Uani 1 2 d S . .
O7 O 0.4846(3) 0.3090(3) 0.7663(4) 0.0191(10) Uani 1 1 d . . .
W1 O 0.1358(4) 0.3866(5) 0.8546(6) 0.063(2) Uani 0.860(9) 1 d P . .
W2 O 0.0986(5) 0.5000 0.4728(10) 0.044(3) Uani 0.850(14) 2 d SP . .
W3 O 0.515(2) 0.0361(15) 0.048(3) 0.070(12) Uiso 0.234(8) 1 d P . .
W4 O 0.017(3) 0.3358(19) 0.507(7) 0.058(11) Uiso 0.294(9) 1 d P . .
W5 O 0.047(5) 0.5000 0.279(9) 0.12(3) Uiso 0.152(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'
'$h' '$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 78.1(3) . 6_565
W1 Ca1 W2 80.41(18) . .
W1 Ca1 W2 80.41(18) 6_565 .
W1 Ca1 O2 95.30(18) . .
W1 Ca1 O2 158.64(18) 6_565 .
W2 Ca1 O2 78.46(15) . .
W1 Ca1 O2 158.64(18) . 6_565
W1 Ca1 O2 95.30(18) 6_565 6_565
W2 Ca1 O2 78.46(15) . 6_565
O2 Ca1 O2 83.55(17) . 6_565
W1 Ca1 O3 131.04(15) . 6_565
W1 Ca1 O3 80.92(19) 6_565 6_565
W2 Ca1 O3 138.12(10) . 6_565
O2 Ca1 O3 117.46(14) . 6_565
O2 Ca1 O3 66.39(11) 6_565 6_565
W1 Ca1 O3 80.92(19) . .
W1 Ca1 O3 131.04(15) 6_565 .
W2 Ca1 O3 138.12(10) . .
O2 Ca1 O3 66.39(11) . .
O2 Ca1 O3 117.46(14) 6_565 .
O3 Ca1 O3 80.59(18) 6_565 .
W1 Ca1 Al3 161.07(15) . 6_565
W1 Ca1 Al3 86.95(18) 6_565 6_565
W2 Ca1 Al3 108.65(10) . 6_565
O2 Ca1 Al3 102.73(10) . 6_565
O2 Ca1 Al3 33.20(8) 6_565 6_565
O3 Ca1 Al3 33.20(8) 6_565 6_565
O3 Ca1 Al3 100.91(12) . 6_565
W1 Ca1 Si3 161.07(15) . 6_565
W1 Ca1 Si3 86.95(18) 6_565 6_565
W2 Ca1 Si3 108.65(10) . 6_565
O2 Ca1 Si3 102.73(10) . 6_565
O2 Ca1 Si3 33.20(8) 6_565 6_565
O3 Ca1 Si3 33.20(8) 6_565 6_565
O3 Ca1 Si3 100.91(12) . 6_565
Al3 Ca1 Si3 0.00(6) 6_565 6_565
W1 Ca1 Si3 86.95(18) . .
W1 Ca1 Si3 161.07(15) 6_565 .
W2 Ca1 Si3 108.65(10) . .
O2 Ca1 Si3 33.20(8) . .
O2 Ca1 Si3 102.73(10) 6_565 .
O3 Ca1 Si3 100.91(12) 6_565 .
O3 Ca1 Si3 33.20(8) . .
Al3 Ca1 Si3 104.99(9) 6_565 .
Si3 Ca1 Si3 104.99(9) 6_565 .
W1 Ca1 Si1 103.96(14) . 7_556
W1 Ca1 Si1 140.89(13) 6_565 7_556
W2 Ca1 Si1 61.94(15) . 7_556
O2 Ca1 Si1 21.13(8) . 7_556
O2 Ca1 Si1 68.47(9) 6_565 7_556
O3 Ca1 Si1 119.80(10) 6_565 7_556
O3 Ca1 Si1 87.01(8) . 7_556
Al3 Ca1 Si1 94.96(5) 6_565 7_556
Si3 Ca1 Si1 94.96(5) 6_565 7_556
Si3 Ca1 Si1 54.04(4) . 7_556
O7 K2 O7 100.1(4) . 2_656
O7 K2 W2 107.45(16) . 7_556
O7 K2 W2 140.2(2) 2_656 7_556
O7 K2 W2 140.2(2) . 3_545
O7 K2 W2 107.45(16) 2_656 3_545
W2 K2 W2 67.4(4) 7_556 3_545
O7 K2 W1 131.3(3) . 7_556
O7 K2 W1 73.28(14) 2_656 7_556
W2 K2 W1 67.0(3) 7_556 7_556
W2 K2 W1 84.7(3) 3_545 7_556
O7 K2 W1 73.28(14) . 8
O7 K2 W1 131.3(3) 2_656 8
W2 K2 W1 84.7(3) 7_556 8
W2 K2 W1 67.0(3) 3_545 8
W1 K2 W1 146.3(5) 7_556 8
O7 K2 O4 53.32(19) . .
O7 K2 O4 70.5(3) 2_656 .
W2 K2 O4 149.27(18) 7_556 .
W2 K2 O4 110.33(16) 3_545 .
W1 K2 O4 143.5(3) 7_556 .
W1 K2 O4 67.50(18) 8 .
O7 K2 O4 70.5(3) . 2_656
O7 K2 O4 53.32(19) 2_656 2_656
W2 K2 O4 110.33(16) 7_556 2_656
W2 K2 O4 149.27(18) 3_545 2_656
W1 K2 O4 67.50(18) 7_556 2_656
W1 K2 O4 143.5(3) 8 2_656
O4 K2 O4 87.0(3) . 2_656
O7 K2 W5 167.0(12) . 3_545
O7 K2 W5 89.7(9) 2_656 3_545
W2 K2 W5 68.6(10) 7_556 3_545
W2 K2 W5 26.9(12) 3_545 3_545
W1 K2 W5 59.6(13) 7_556 3_545
W1 K2 W5 93.9(12) 8 3_545
O4 K2 W5 123.9(12) . 3_545
O4 K2 W5 122.5(11) 2_656 3_545
O7 K2 W5 89.7(9) . 7_556
O7 K2 W5 167.0(12) 2_656 7_556
W2 K2 W5 26.9(12) 7_556 7_556
W2 K2 W5 68.6(10) 3_545 7_556
W1 K2 W5 93.9(12) 7_556 7_556
W1 K2 W5 59.6(13) 8 7_556
O4 K2 W5 122.5(11) . 7_556
O4 K2 W5 123.9(12) 2_656 7_556
W5 K2 W5 82.0(18) 3_545 7_556
O7 K2 Si2 25.80(12) . .
O7 K2 Si2 84.8(3) 2_656 .
W2 K2 Si2 130.15(13) 7_556 .
W2 K2 Si2 129.74(15) 3_545 .
W1 K2 Si2 144.0(4) 7_556 .
W1 K2 Si2 68.80(17) 8 .
O4 K2 Si2 27.54(10) . .
O4 K2 Si2 76.5(3) 2_656 .
W5 K2 Si2 150.1(13) 3_545 .
W5 K2 Si2 107.3(10) 7_556 .
O7 K2 Si2 84.8(3) . 2_656
O7 K2 Si2 25.80(12) 2_656 2_656
W2 K2 Si2 129.74(15) 7_556 2_656
W2 K2 Si2 130.15(13) 3_545 2_656
W1 K2 Si2 68.80(17) 7_556 2_656
W1 K2 Si2 144.0(4) 8 2_656
O4 K2 Si2 76.5(3) . 2_656
O4 K2 Si2 27.54(10) 2_656 2_656
W5 K2 Si2 107.3(10) 3_545 2_656
W5 K2 Si2 150.1(13) 7_556 2_656
Si2 K2 Si2 79.0(3) . 2_656
O2 Si1 O5 112.23(19) 7_556 .
O2 Si1 O4 108.98(19) 7_556 8_455
O5 Si1 O4 110.4(2) . 8_455
O2 Si1 O1 110.6(2) 7_556 .
O5 Si1 O1 106.6(2) . .
O4 Si1 O1 107.9(2) 8_455 .
O2 Si1 Ca1 33.24(13) 7_556 7_556
O5 Si1 Ca1 111.95(14) . 7_556
O4 Si1 Ca1 132.38(14) 8_455 7_556
O1 Si1 Ca1 79.63(15) . 7_556
O7 Si2 O3 111.4(2) . 2_657
O7 Si2 O6 110.7(3) . .
O3 Si2 O6 109.7(2) 2_657 .
O7 Si2 O4 107.1(2) . .
O3 Si2 O4 108.7(2) 2_657 .
O6 Si2 O4 109.1(2) . .
O7 Si2 K2 47.51(14) . .
O3 Si2 K2 127.2(2) 2_657 .
O6 Si2 K2 122.9(2) . .
O4 Si2 K2 59.68(14) . .
O7 Si3 O5 109.9(2) . .
O7 Si3 O3 110.95(18) . .
O5 Si3 O3 112.31(17) . .
O7 Si3 O2 113.04(18) . .
O5 Si3 O2 110.6(2) . .
O3 Si3 O2 99.80(17) . .
O7 Si3 Ca1 127.04(16) . .
O5 Si3 Ca1 123.10(15) . .
O3 Si3 Ca1 50.03(12) . .
O2 Si3 Ca1 49.80(12) . .
O7 Si3 K2 44.12(15) . .
O5 Si3 K2 78.3(2) . .
O3 Si3 K2 154.19(15) . .
O2 Si3 K2 97.88(14) . .
Ca1 Si3 K2 144.32(14) . .
Si1 O1 Si1 141.7(3) 6 .
Si1 O2 Si3 136.0(2) 7_556 .
Si1 O2 Ca1 125.6(2) 7_556 .
Si3 O2 Ca1 96.99(14) . .
Si2 O3 Si3 133.3(2) 2_657 .
Si2 O3 Ca1 128.9(2) 2_657 .
Si3 O3 Ca1 96.77(14) . .
Si1 O4 Si2 138.2(3) 8 .
Si1 O4 K2 128.25(17) 8 .
Si2 O4 K2 92.78(17) . .
Si1 O5 Si3 136.3(3) . .
Si2 O6 Si2 140.6(3) 6_565 .
Si2 O7 Si3 139.8(3) . .
Si2 O7 K2 106.7(2) . .
Si3 O7 K2 109.72(18) . .
Ca1 W1 W4 99.0(9) . .
Ca1 W1 W3 119.3(5) . 7_556
W4 W1 W3 91.8(10) . 7_556
Ca1 W1 Na2 103.6(2) . 7_556
W4 W1 Na2 4.7(9) . 7_556
W3 W1 Na2 88.9(5) 7_556 7_556
Ca1 W1 K2 103.6(2) . 7_556
W4 W1 K2 4.7(9) . 7_556
W3 W1 K2 88.9(5) 7_556 7_556
Na2 W1 K2 0.0(5) 7_556 7_556
Ca1 W1 W3 119.2(5) . 8_456
W4 W1 W3 105.5(11) . 8_456
W3 W1 W3 14.3(8) 7_556 8_456
Na2 W1 W3 102.4(5) 7_556 8_456
K2 W1 W3 102.4(5) 7_556 8_456
Ca1 W1 W4 104.3(8) . 2_556
W4 W1 W4 7.9(18) . 2_556
W3 W1 W4 84.1(10) 7_556 2_556
Na2 W1 W4 5.2(7) 7_556 2_556
K2 W1 W4 5.2(7) 7_556 2_556
W3 W1 W4 97.8(10) 8_456 2_556
Ca1 W1 W5 100.7(9) . 5_566
W4 W1 W5 65.1(13) . 5_566
W3 W1 W5 34.3(12) 7_556 5_566
Na2 W1 W5 64.0(10) 7_556 5_566
K2 W1 W5 64.0(10) 7_556 5_566
W3 W1 W5 47.8(13) 8_456 5_566
W4 W1 W5 58.8(12) 2_556 5_566
Ca1 W1 W1 50.97(17) . 6_565
W4 W1 W1 104.5(6) . 6_565
W3 W1 W1 68.5(4) 7_556 6_565
Na2 W1 W1 106.9(3) 7_556 6_565
K2 W1 W1 106.9(3) 7_556 6_565
W3 W1 W1 69.2(5) 8_456 6_565
W4 W1 W1 103.2(5) 2_556 6_565
W5 W1 W1 59.6(7) 5_566 6_565
Ca1 W1 W2 50.81(16) . .
W4 W1 W2 51.4(7) . .
W3 W1 W2 99.6(4) 7_556 .
Na2 W1 W2 55.6(2) 7_556 .
K2 W1 W2 55.6(2) 7_556 .
W3 W1 W2 111.0(5) 8_456 .
W4 W1 W2 54.9(7) 2_556 .
W5 W1 W2 66.2(12) 5_566 .
W1 W1 W2 61.29(12) 6_565 .
Ca1 W1 W3 103.5(5) . 4_556
W4 W1 W3 95.7(9) . 4_556
W3 W1 W3 15.8(7) 7_556 4_556
Na2 W1 W3 94.0(5) 7_556 4_556
K2 W1 W3 94.0(5) 7_556 4_556
W3 W1 W3 21.2(7) 8_456 4_556
W4 W1 W3 88.8(9) 2_556 4_556
W5 W1 W3 31.3(12) 5_566 4_556
W1 W1 W3 52.7(4) 6_565 4_556
W2 W1 W3 90.1(4) . 4_556
W5 W2 Ca1 159(3) . .
W5 W2 W4 90.0(18) . .
Ca1 W2 W4 100.9(10) . .
W5 W2 W4 90.0(18) . 6_565
Ca1 W2 W4 100.9(10) . 6_565
W4 W2 W4 116.9(19) . 6_565
W5 W2 Na2 88.1(16) . 7_556
Ca1 W2 Na2 103.37(18) . 7_556
W4 W2 Na2 2.8(9) . 7_556
W4 W2 Na2 114.8(9) 6_565 7_556
W5 W2 K2 88.1(16) . 7_556
Ca1 W2 K2 103.37(18) . 7_556
W4 W2 K2 2.8(9) . 7_556
W4 W2 K2 114.8(9) 6_565 7_556
Na2 W2 K2 0.0 7_556 7_556
W5 W2 K2 88.1(16) . 3_455
Ca1 W2 K2 103.37(18) . 3_455
W4 W2 K2 114.8(9) . 3_455
W4 W2 K2 2.8(9) 6_565 3_455
Na2 W2 K2 112.6(4) 7_556 3_455
K2 W2 K2 112.6(4) 7_556 3_455
W5 W2 Na2 88.1(16) . 3_455
Ca1 W2 Na2 103.37(18) . 3_455
W4 W2 Na2 114.8(9) . 3_455
W4 W2 Na2 2.8(9) 6_565 3_455
Na2 W2 Na2 112.6(4) 7_556 3_455
K2 W2 Na2 112.6(4) 7_556 3_455
K2 W2 Na2 0.000(1) 3_455 3_455
W5 W2 W4 86(2) . 2_556
Ca1 W2 W4 106.8(9) . 2_556
W4 W2 W4 8.5(15) . 2_556
W4 W2 W4 109.3(7) 6_565 2_556
Na2 W2 W4 5.8(8) 7_556 2_556
K2 W2 W4 5.8(8) 7_556 2_556
K2 W2 W4 107.1(8) 3_455 2_556
Na2 W2 W4 107.1(8) 3_455 2_556
W5 W2 W4 86(2) . 5_566
Ca1 W2 W4 106.8(9) . 5_566
W4 W2 W4 109.3(7) . 5_566
W4 W2 W4 8.5(15) 6_565 5_566
Na2 W2 W4 107.1(8) 7_556 5_566
K2 W2 W4 107.1(8) 7_556 5_566
K2 W2 W4 5.8(8) 3_455 5_566
Na2 W2 W4 5.8(8) 3_455 5_566
W4 W2 W4 101.5(15) 2_556 5_566
W5 W2 W3 12.1(19) . 8_455
Ca1 W2 W3 149.5(6) . 8_455
W4 W2 W3 86.5(12) . 8_455
W4 W2 W3 101.9(11) 6_565 8_455
Na2 W2 W3 85.1(5) 7_556 8_455
K2 W2 W3 85.1(5) 7_556 8_455
K2 W2 W3 100.1(5) 3_455 8_455
Na2 W2 W3 100.1(5) 3_455 8_455
W4 W2 W3 84.3(11) 2_556 8_455
W4 W2 W3 98.3(11) 5_566 8_455
W3 W3 W3 90.000(10) 2_655 6
W3 W3 W3 53.3(19) 2_655 5_655
W3 W3 W3 36.7(19) 6 5_655
W3 W3 W5 155(5) 2_655 3_545
W3 W3 W5 73.7(9) 6 3_545
W3 W3 W5 108(2) 5_655 3_545
W3 W3 W5 18(3) 2_655 7
W3 W3 W5 78.4(6) 6 7
W3 W3 W5 43.1(15) 5_655 7
W5 W3 W5 151.5(15) 3_545 7
W3 W3 W1 90(5) 2_655 7_556
W3 W3 W1 111.5(4) 6 7_556
W3 W3 W1 107(3) 5_655 7_556
W5 W3 W1 78(2) 3_545 7_556
W5 W3 W1 107.1(18) 7 7_556
W3 W3 W1 75(4) 2_655 8_554
W3 W3 W1 110.8(5) 6 8_554
W3 W3 W1 98(3) 5_655 8_554
W5 W3 W1 128(3) 3_545 8_554
W5 W3 W1 67.9(15) 7 8_554
W1 W3 W1 135.1(8) 7_556 8_554
W3 W3 W2 165(4) 2_655 3_545
W3 W3 W2 81.0(4) 6 3_545
W3 W3 W2 116.7(19) 5_655 3_545
W5 W3 W2 9.9(18) 3_545 3_545
W5 W3 W2 159.3(9) 7 3_545
W1 W3 W2 81.5(6) 7_556 3_545
W1 W3 W2 119.4(10) 8_554 3_545
W3 W3 W1 90(4) 2_655 4_546
W3 W3 W1 52.7(4) 6 4_546
W3 W3 W1 61(2) 5_655 4_546
W5 W3 W1 65(2) 3_545 4_546
W5 W3 W1 93.7(14) 7 4_546
W1 W3 W1 58.9(6) 7_556 4_546
W1 W3 W1 158.8(7) 8_554 4_546
W2 W3 W1 74.3(5) 3_545 4_546
W3 W3 W1 77(4) 2_655 3_544
W3 W3 W1 53.7(4) 6 3_544
W3 W3 W1 53(3) 5_655 3_544
W5 W3 W1 106(2) 3_545 3_544
W5 W3 W1 59.7(15) 7 3_544
W1 W3 W1 160.1(9) 7_556 3_544
W1 W3 W1 57.1(6) 8_554 3_544
W2 W3 W1 106.4(7) 3_545 3_544
W1 W3 W1 105.0(6) 4_546 3_544
W3 W3 K2 133(4) 2_655 .
W3 W3 K2 117.9(3) 6 .
W3 W3 K2 142(3) 5_655 .
W5 W3 K2 48.0(12) 3_545 .
W5 W3 K2 151.3(17) 7 .
W1 W3 K2 46.3(3) 7_556 .
W1 W3 K2 120.4(7) 8_554 .
W2 W3 K2 44.9(3) 3_545 .
W1 W3 K2 80.8(5) 4_546 .
W1 W3 K2 149.0(8) 3_544 .
Na2 W4 K2 0(4) 7_556 7_556
Na2 W4 W4 34(8) 7_556 2_556
K2 W4 W4 34(8) 7_556 2_556
Na2 W4 W2 151(9) 7_556 .
K2 W4 W2 151(9) 7_556 .
W4 W4 W2 119(3) 2_556 .
Na2 W4 W1 124(10) 7_556 .
K2 W4 W1 124(10) 7_556 .
W4 W4 W1 121(10) 2_556 .
W2 W4 W1 73.1(9) . .
Na2 W4 W2 86(8) 7_556 5_566
K2 W4 W2 86(8) 7_556 5_566
W4 W4 W2 53(3) 2_556 5_566
W2 W4 W2 70.7(7) . 5_566
W1 W4 W2 87.8(11) . 5_566
Na2 W4 W5 127(9) 7_556 .
K2 W4 W5 127(9) 7_556 .
W4 W4 W5 103(8) 2_556 .
W2 W4 W5 28.7(13) . .
W1 W4 W5 101.8(16) . .
W2 W4 W5 71.2(13) 5_566 .
Na2 W4 W1 67(9) 7_556 2_556
K2 W4 W1 67(9) 7_556 2_556
W4 W4 W1 51(10) 2_556 2_556
W2 W4 W1 87.3(11) . 2_556
W1 W4 W1 151.2(11) . 2_556
W2 W4 W1 65.6(8) 5_566 2_556
W5 W4 W1 60.7(16) . 2_556
Na2 W4 W5 95(9) 7_556 5_566
K2 W4 W5 95(9) 7_556 5_566
W4 W4 W5 68(7) 2_556 5_566
W2 W4 W5 72.3(12) . 5_566
W1 W4 W5 61.7(16) . 5_566
W2 W4 W5 27.2(12) 5_566 5_566
W5 W4 W5 85.6(19) . 5_566
W1 W4 W5 92.6(16) 2_556 5_566
Na2 W4 Ca1 161(10) 7_556 .
K2 W4 Ca1 161(10) 7_556 .
W4 W4 Ca1 140(6) 2_556 .
W2 W4 Ca1 38.6(6) . .
W1 W4 Ca1 37.6(5) . .
W2 W4 Ca1 88.0(7) 5_566 .
W5 W4 Ca1 66.4(14) . .
W1 W4 Ca1 125.9(10) 2_556 .
W5 W4 Ca1 72.3(14) 5_566 .
W2 W5 W3 158(4) . 8_455
W2 W5 W3 158(4) . 3_455
W3 W5 W3 32.5(18) 8_455 3_455
W2 W5 W3 165(3) . 7
W3 W5 W3 7.3(16) 8_455 7
W3 W5 W3 28.5(15) 3_455 7
W2 W5 W3 165(3) . 4
W3 W5 W3 28.5(15) 8_455 4
W3 W5 W3 7.3(16) 3_455 4
W3 W5 W3 23.3(12) 7 4
W2 W5 W4 61.3(17) . 6_565
W3 W5 W4 140(3) 8_455 6_565
W3 W5 W4 110.5(15) 3_455 6_565
W3 W5 W4 133(2) 7 6_565
W3 W5 W4 112.6(15) 4 6_565
W2 W5 W4 61.3(17) . .
W3 W5 W4 110.5(15) 8_455 .
W3 W5 W4 140(3) 3_455 .
W3 W5 W4 112.6(15) 7 .
W3 W5 W4 133(2) 4 .
W4 W5 W4 97(2) 6_565 .
W2 W5 W1 117(3) . 2_556
W3 W5 W1 67(2) 8_455 2_556
W3 W5 W1 84(3) 3_455 2_556
W3 W5 W1 64.3(16) 7 2_556
W3 W5 W1 76.7(19) 4 2_556
W4 W5 W1 105(2) 6_565 2_556
W4 W5 W1 60.5(12) . 2_556
W2 W5 W1 117(3) . 5_566
W3 W5 W1 84(3) 8_455 5_566
W3 W5 W1 67(2) 3_455 5_566
W3 W5 W1 76.7(19) 7 5_566
W3 W5 W1 64.3(16) 4 5_566
W4 W5 W1 60.5(12) 6_565 5_566
W4 W5 W1 105(2) . 5_566
W1 W5 W1 60.9(14) 2_556 5_566
W2 W5 W4 66.7(19) . 5_566
W3 W5 W4 135(3) 8_455 5_566
W3 W5 W4 108.2(18) 3_455 5_566
W3 W5 W4 128(2) 7 5_566
W3 W5 W4 109.3(17) 4 5_566
W4 W5 W4 8.6(16) 6_565 5_566
W4 W5 W4 94.4(19) . 5_566
W1 W5 W4 97(2) 2_556 5_566
W1 W5 W4 53.1(12) 5_566 5_566
W2 W5 W4 66.7(19) . 2_556
W3 W5 W4 108.2(18) 8_455 2_556
W3 W5 W4 135(3) 3_455 2_556
W3 W5 W4 109.3(17) 7 2_556
W3 W5 W4 128(2) 4 2_556
W4 W5 W4 94.4(19) 6_565 2_556
W4 W5 W4 8.6(16) . 2_556
W1 W5 W4 53.1(12) 2_556 2_556
W1 W5 W4 97(2) 5_566 2_556
W4 W5 W4 91(2) 5_566 2_556
W2 W5 K2 65.1(16) . 3_455
W3 W5 K2 137(3) 8_455 3_455
W3 W5 K2 107.8(14) 3_455 3_455
W3 W5 K2 130(2) 7 3_455
W3 W5 K2 109.5(13) 4 3_455
W4 W5 K2 4.2(8) 6_565 3_455
W4 W5 K2 98(2) . 3_455
W1 W5 K2 102.2(19) 2_556 3_455
W1 W5 K2 56.4(8) 5_566 3_455
W4 W5 K2 5.2(7) 5_566 3_455
W4 W5 K2 94.6(19) 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 2.361(5) .
Ca1 W1 2.361(5) 6_565
Ca1 W2 2.433(8) .
Ca1 O2 2.443(3) .
Ca1 O2 2.443(3) 6_565
Ca1 O3 2.450(4) 6_565
Ca1 O3 2.450(4) .
Ca1 Al3 3.175(2) 6_565
Ca1 Si3 3.175(2) 6_565
Ca1 Si3 3.175(2) .
Ca1 Si1 3.623(2) 7_556
K2 O7 2.717(9) .
K2 O7 2.717(9) 2_656
K2 W2 2.774(11) 7_556
K2 W2 2.774(11) 3_545
K2 W1 2.832(6) 7_556
K2 W1 2.832(6) 8
K2 O4 3.050(10) .
K2 O4 3.050(10) 2_656
K2 W5 3.06(4) 3_545
K2 W5 3.06(4) 7_556
K2 Si2 3.529(10) .
K2 Si2 3.529(10) 2_656
Si1 O2 1.607(3) 7_556
Si1 O5 1.613(4) .
Si1 O4 1.614(4) 8_455
Si1 O1 1.628(2) .
Si1 Ca1 3.623(2) 7_556
Si2 O7 1.604(4) .
Si2 O3 1.614(3) 2_657
Si2 O6 1.621(2) .
Si2 O4 1.633(4) .
Si3 O7 1.720(4) .
Si3 O5 1.735(4) .
Si3 O3 1.751(3) .
Si3 O2 1.752(4) .
O1 Si1 1.628(2) 6
O2 Si1 1.607(3) 7_556
O3 Si2 1.614(3) 2_657
O4 Si1 1.614(4) 8
O6 Si2 1.621(2) 6_565
W1 W4 2.66(4) .
W1 W3 2.76(3) 7_556
W1 Na2 2.832(6) 7_556
W1 K2 2.832(6) 7_556
W1 W3 2.85(3) 8_456
W1 W4 2.93(4) 2_556
W1 W5 2.93(6) 5_566
W1 W1 2.974(13) 6_565
W1 W2 3.095(8) .
W1 W3 3.23(3) 4_556
W2 W5 1.38(6) .
W2 W4 2.53(3) .
W2 W4 2.53(3) 6_565
W2 Na2 2.774(11) 7_556
W2 K2 2.774(11) 7_556
W2 K2 2.774(11) 3_455
W2 Na2 2.774(11) 3_455
W2 W4 2.78(3) 2_556
W2 W4 2.78(3) 5_566
W2 W3 3.015(19) 8_455
W3 W3 0.70(4) 2_655
W3 W3 0.95(4) 6
W3 W3 1.18(4) 5_655
W3 W5 1.69(6) 3_545
W3 W5 2.34(7) 7
W3 W1 2.76(3) 7_556
W3 W1 2.85(3) 8_554
W3 W2 3.015(19) 3_545
W3 W1 3.23(3) 4_546
W3 W1 3.31(3) 3_544
W4 Na2 0.28(4) 7_556
W4 K2 0.28(4) 7_556
W4 W4 0.47(8) 2_556
W4 W2 2.78(3) 5_566
W4 W5 2.88(5) .
W4 W1 2.93(4) 2_556
W4 W5 3.02(6) 5_566
W5 W3 1.69(6) 8_455
W5 W3 1.69(6) 3_455
W5 W3 2.34(7) 7
W5 W3 2.34(7) 4
W5 W4 2.88(5) 6_565
W5 W1 2.93(6) 2_556
W5 W1 2.93(6) 5_566
W5 W4 3.02(6) 5_566
W5 W4 3.02(6) 2_556
W5 K2 3.06(4) 3_455
