#------------------------------------------------------------------------------
#$Date: 2017-11-18 01:05:27 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548107.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_1548107
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 H31.48 K1.03 Na1.44 O63.74 Si16.07'
_chemical_formula_weight         1899.72
_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                 110.358(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.827(3)
_cell_length_b                   13.135(2)
_cell_length_c                   7.5039(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1370.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         750(50)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.522
_diffrn_measured_fraction_theta_max 0.522
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4302
_diffrn_reflns_theta_full        26.78
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.995
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             959
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0358
_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)+(0.0496P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                594
_reflns_number_total             804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg_0745_lau_abs_out.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum
'H31.48 Al7.93 Ca2.73 K1.03 Na1.44 O63.74 Si16.07'
_cod_database_code               1548107
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 0.23843(12) 0.5000 0.76758(19) 0.0200(4) Uani 0.68 2 d SP . .
Na1 Na 0.23843(12) 0.5000 0.76758(19) 0.0200(4) Uani 0.32 2 d SP . .
K2 K 0.5000 0.1757(6) 0.5000 0.0192(18) Uani 0.26 2 d SP . .
Na2 Na 0.5000 0.1757(6) 0.5000 0.0192(18) Uani 0.04 2 d SP . .
Si1 Si 0.23617(9) 0.11715(9) 0.64976(14) 0.0117(3) Uani 1 1 d . . .
Si2 Si 0.57678(9) 0.38354(10) 0.81865(14) 0.0126(3) Uani 1 1 d . . .
Si3 Si 0.36898(10) 0.30790(10) 0.76636(15) 0.0126(3) Uani 0.01 1 d P . .
Al3 Al 0.36898(10) 0.30790(10) 0.76636(15) 0.0126(3) Uani 0.99 1 d P . .
O1 O 0.2588(3) 0.0000 0.7227(5) 0.0138(10) Uani 1 2 d S . .
O2 O 0.2883(2) 0.3761(2) 0.5768(3) 0.0145(7) Uani 1 1 d . . .
O3 O 0.3602(2) 0.3788(2) 0.9572(3) 0.0184(8) Uani 1 1 d . . .
O4 O 0.6429(2) 0.3447(2) 0.6982(3) 0.0179(8) Uani 1 1 d . . .
O5 O 0.3294(2) 0.1836(2) 0.7659(3) 0.0159(8) Uani 1 1 d . . .
O6 O 0.5439(3) 0.5000 0.7594(5) 0.0155(10) Uani 1 2 d S . .
O7 O 0.4854(2) 0.3086(2) 0.7657(3) 0.0158(8) Uani 1 1 d . . .
W1 O 0.1374(4) 0.3863(4) 0.8576(5) 0.066(2) Uani 0.905(8) 1 d P . .
W2 O 0.0990(5) 0.5000 0.4761(8) 0.038(2) Uani 0.803(12) 2 d SP . .
W3 O 0.5090(19) 0.0354(12) 0.048(2) 0.082(12) Uiso 0.240(9) 1 d P . .
W4 O 0.016(3) 0.3349(14) 0.501(6) 0.088(9) Uiso 0.334(10) 1 d P . .
W5 O 0.053(4) 0.5000 0.306(7) 0.11(2) Uiso 0.175(18) 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 78.0(3) . 6_565
W1 Ca1 W2 80.37(15) . .
W1 Ca1 W2 80.37(15) 6_565 .
W1 Ca1 O2 95.57(14) . .
W1 Ca1 O2 159.15(14) 6_565 .
W2 Ca1 O2 79.00(13) . .
W1 Ca1 O2 159.15(14) . 6_565
W1 Ca1 O2 95.57(14) 6_565 6_565
W2 Ca1 O2 79.00(13) . 6_565
O2 Ca1 O2 83.44(13) . 6_565
W1 Ca1 O3 130.73(12) . 6_565
W1 Ca1 O3 80.61(15) 6_565 6_565
W2 Ca1 O3 138.15(8) . 6_565
O2 Ca1 O3 117.34(12) . 6_565
O2 Ca1 O3 66.21(9) 6_565 6_565
W1 Ca1 O3 80.61(15) . .
W1 Ca1 O3 130.73(12) 6_565 .
W2 Ca1 O3 138.15(8) . .
O2 Ca1 O3 66.21(9) . .
O2 Ca1 O3 117.34(12) 6_565 .
O3 Ca1 O3 80.81(14) 6_565 .
W1 Ca1 Al3 160.81(12) . 6_565
W1 Ca1 Al3 86.94(14) 6_565 6_565
W2 Ca1 Al3 108.97(9) . 6_565
O2 Ca1 Al3 102.59(9) . 6_565
O2 Ca1 Al3 33.13(7) 6_565 6_565
O3 Ca1 Al3 33.11(6) 6_565 6_565
O3 Ca1 Al3 100.97(9) . 6_565
W1 Ca1 Si3 160.81(12) . 6_565
W1 Ca1 Si3 86.94(14) 6_565 6_565
W2 Ca1 Si3 108.97(9) . 6_565
O2 Ca1 Si3 102.59(9) . 6_565
O2 Ca1 Si3 33.13(7) 6_565 6_565
O3 Ca1 Si3 33.11(6) 6_565 6_565
O3 Ca1 Si3 100.97(9) . 6_565
Al3 Ca1 Si3 0.00(5) 6_565 6_565
W1 Ca1 Si3 86.94(14) . .
W1 Ca1 Si3 160.81(12) 6_565 .
W2 Ca1 Si3 108.97(8) . .
O2 Ca1 Si3 33.13(7) . .
O2 Ca1 Si3 102.59(9) 6_565 .
O3 Ca1 Si3 100.97(9) 6_565 .
O3 Ca1 Si3 33.11(6) . .
Al3 Ca1 Si3 104.92(7) 6_565 .
Si3 Ca1 Si3 104.92(7) 6_565 .
W1 Ca1 W5 85.8(6) . .
W1 Ca1 W5 85.8(6) 6_565 .
W2 Ca1 W5 7.0(8) . .
O2 Ca1 W5 73.9(6) . .
O2 Ca1 W5 73.9(6) 6_565 .
O3 Ca1 W5 136.0(3) 6_565 .
O3 Ca1 W5 136.0(3) . .
Al3 Ca1 W5 105.0(4) 6_565 .
Si3 Ca1 W5 105.0(4) 6_565 .
Si3 Ca1 W5 105.0(4) . .
O7 K2 O7 99.9(3) . 2_656
O7 K2 W2 107.97(13) . 7_556
O7 K2 W2 139.60(15) 2_656 7_556
O7 K2 W2 139.60(15) . 3_545
O7 K2 W2 107.97(13) 2_656 3_545
W2 K2 W2 67.4(3) 7_556 3_545
O7 K2 W1 131.17(18) . 7_556
O7 K2 W1 72.99(10) 2_656 7_556
W2 K2 W1 66.68(18) 7_556 7_556
W2 K2 W1 85.6(2) 3_545 7_556
O7 K2 W1 72.99(10) . 8
O7 K2 W1 131.17(18) 2_656 8
W2 K2 W1 85.6(2) 7_556 8
W2 K2 W1 66.68(18) 3_545 8
W1 K2 W1 147.0(3) 7_556 8
O7 K2 W5 163.8(9) . 3_545
O7 K2 W5 92.1(7) 2_656 3_545
W2 K2 W5 67.8(8) 7_556 3_545
W2 K2 W5 24.3(9) 3_545 3_545
W1 K2 W5 62.8(10) 7_556 3_545
W1 K2 W5 90.9(9) 8 3_545
O7 K2 W5 92.1(7) . 7_556
O7 K2 W5 163.8(9) 2_656 7_556
W2 K2 W5 24.3(9) 7_556 7_556
W2 K2 W5 67.8(8) 3_545 7_556
W1 K2 W5 90.9(10) 7_556 7_556
W1 K2 W5 62.8(10) 8 7_556
W5 K2 W5 78.3(14) 3_545 7_556
O7 K2 O4 52.93(13) . .
O7 K2 O4 70.93(16) 2_656 .
W2 K2 O4 149.44(14) 7_556 .
W2 K2 O4 109.95(13) 3_545 .
W1 K2 O4 143.6(2) 7_556 .
W1 K2 O4 66.80(13) 8 .
W5 K2 O4 122.9(10) 3_545 .
W5 K2 O4 125.3(9) 7_556 .
O7 K2 O4 70.93(16) . 2_656
O7 K2 O4 52.93(13) 2_656 2_656
W2 K2 O4 109.95(13) 7_556 2_656
W2 K2 O4 149.44(14) 3_545 2_656
W1 K2 O4 66.80(13) 7_556 2_656
W1 K2 O4 143.6(2) 8 2_656
W5 K2 O4 125.3(9) 3_545 2_656
W5 K2 O4 122.9(10) 7_556 2_656
O4 K2 O4 87.5(2) . 2_656
O7 K2 Si2 25.63(8) . .
O7 K2 Si2 84.91(19) 2_656 .
W2 K2 Si2 130.53(11) 7_556 .
W2 K2 Si2 129.13(13) 3_545 .
W1 K2 Si2 143.8(2) 7_556 .
W1 K2 Si2 68.32(11) 8 .
W5 K2 Si2 148.2(10) 3_545 .
W5 K2 Si2 110.1(8) 7_556 .
O4 K2 Si2 27.32(7) . .
O4 K2 Si2 77.04(16) 2_656 .
O7 K2 Si2 84.91(19) . 2_656
O7 K2 Si2 25.63(8) 2_656 2_656
W2 K2 Si2 129.13(13) 7_556 2_656
W2 K2 Si2 130.53(11) 3_545 2_656
W1 K2 Si2 68.32(11) 7_556 2_656
W1 K2 Si2 143.8(2) 8 2_656
W5 K2 Si2 110.1(8) 3_545 2_656
W5 K2 Si2 148.2(10) 7_556 2_656
O4 K2 Si2 77.04(16) . 2_656
O4 K2 Si2 27.32(7) 2_656 2_656
Si2 K2 Si2 79.31(16) . 2_656
O5 Si1 O2 112.14(16) . 7_556
O5 Si1 O4 110.36(17) . 8_455
O2 Si1 O4 108.76(16) 7_556 8_455
O5 Si1 O1 107.04(18) . .
O2 Si1 O1 110.54(16) 7_556 .
O4 Si1 O1 107.92(19) 8_455 .
O5 Si1 Ca1 111.74(12) . 7_556
O2 Si1 Ca1 33.44(11) 7_556 7_556
O4 Si1 Ca1 132.53(11) 8_455 7_556
O1 Si1 Ca1 79.51(12) . 7_556
O7 Si2 O3 111.44(15) . 2_657
O7 Si2 O6 111.3(2) . .
O3 Si2 O6 109.38(18) 2_657 .
O7 Si2 O4 106.77(17) . .
O3 Si2 O4 108.89(16) 2_657 .
O6 Si2 O4 109.00(18) . .
O7 Si2 K2 46.92(11) . .
O3 Si2 K2 127.28(14) 2_657 .
O6 Si2 K2 123.14(15) . .
O4 Si2 K2 59.91(11) . .
O7 Si3 O5 110.08(15) . .
O7 Si3 O3 110.96(15) . .
O5 Si3 O3 112.37(14) . .
O7 Si3 O2 113.27(14) . .
O5 Si3 O2 110.14(15) . .
O3 Si3 O2 99.70(14) . .
O7 Si3 Ca1 127.22(12) . .
O5 Si3 Ca1 122.70(12) . .
O3 Si3 Ca1 50.04(10) . .
O2 Si3 Ca1 49.70(9) . .
O7 Si3 K2 44.19(11) . .
O5 Si3 K2 78.29(14) . .
O3 Si3 K2 154.23(12) . .
O2 Si3 K2 98.08(11) . .
Ca1 Si3 K2 144.49(9) . .
Si1 O1 Si1 141.8(2) 6 .
Si1 O2 Si3 136.35(19) 7_556 .
Si1 O2 Ca1 125.26(16) 7_556 .
Si3 O2 Ca1 97.17(11) . .
Si2 O3 Si3 133.76(19) 2_657 .
Si2 O3 Ca1 128.32(15) 2_657 .
Si3 O3 Ca1 96.86(11) . .
Si1 O4 Si2 138.6(2) 8 .
Si1 O4 K2 127.68(13) 8 .
Si2 O4 K2 92.78(13) . .
Si1 O5 Si3 137.5(2) . .
Si2 O6 Si2 141.6(3) 6_565 .
Si2 O7 Si3 139.4(2) . .
Si2 O7 K2 107.44(16) . .
Si3 O7 K2 109.47(13) . .
Ca1 W1 W3 118.6(4) . 7_556
Ca1 W1 W4 98.1(7) . .
W3 W1 W4 92.1(9) 7_556 .
Ca1 W1 Na2 103.06(15) . 7_556
W3 W1 Na2 88.8(4) 7_556 7_556
W4 W1 Na2 5.0(7) . 7_556
Ca1 W1 K2 103.06(15) . 7_556
W3 W1 K2 88.8(4) 7_556 7_556
W4 W1 K2 5.0(7) . 7_556
Na2 W1 K2 0.0(3) 7_556 7_556
Ca1 W1 W3 119.9(4) . 8_456
W3 W1 W3 12.9(7) 7_556 8_456
W4 W1 W3 104.2(9) . 8_456
Na2 W1 W3 100.6(4) 7_556 8_456
K2 W1 W3 100.6(4) 7_556 8_456
Ca1 W1 W4 104.5(7) . 2_556
W3 W1 W4 83.7(8) 7_556 2_556
W4 W1 W4 8.8(15) . 2_556
Na2 W1 W4 5.3(6) 7_556 2_556
K2 W1 W4 5.3(6) 7_556 2_556
W3 W1 W4 95.6(8) 8_456 2_556
Ca1 W1 W1 51.01(14) . 6_565
W3 W1 W1 67.7(4) 7_556 6_565
W4 W1 W1 104.3(4) . 6_565
Na2 W1 W1 106.52(17) 7_556 6_565
K2 W1 W1 106.52(17) 7_556 6_565
W3 W1 W1 69.5(4) 8_456 6_565
W4 W1 W1 103.3(4) 2_556 6_565
Ca1 W1 W5 99.5(7) . 5_566
W3 W1 W5 37.4(9) 7_556 5_566
W4 W1 W5 61.8(10) . 5_566
Na2 W1 W5 60.4(7) 7_556 5_566
K2 W1 W5 60.4(7) 7_556 5_566
W3 W1 W5 50.0(9) 8_456 5_566
W4 W1 W5 55.2(9) 2_556 5_566
W1 W1 W5 60.6(5) 6_565 5_566
Ca1 W1 W2 50.64(13) . .
W3 W1 W2 98.8(4) 7_556 .
W4 W1 W2 50.9(6) . .
Na2 W1 W2 55.25(16) 7_556 .
K2 W1 W2 55.25(16) 7_556 .
W3 W1 W2 109.8(4) 8_456 .
W4 W1 W2 55.3(6) 2_556 .
W1 W1 W2 61.21(10) 6_565 .
W5 W1 W2 63.0(8) 5_566 .
Ca1 W1 W3 102.9(4) . 4_556
W3 W1 W3 15.7(6) 7_556 4_556
W4 W1 W3 96.0(8) . 4_556
Na2 W1 W3 93.8(4) 7_556 4_556
K2 W1 W3 93.8(4) 7_556 4_556
W3 W1 W3 21.1(6) 8_456 4_556
W4 W1 W3 88.5(7) 2_556 4_556
W1 W1 W3 52.0(4) 6_565 4_556
W5 W1 W3 34.9(9) 5_566 4_556
W2 W1 W3 89.4(4) . 4_556
W5 W2 Ca1 159(2) . .
W5 W2 W4 88.1(15) . .
Ca1 W2 W4 102.5(9) . .
W5 W2 W4 88.1(15) . 6_565
Ca1 W2 W4 102.5(9) . 6_565
W4 W2 W4 118.0(16) . 6_565
W5 W2 Na2 87.2(13) . 7_556
Ca1 W2 Na2 104.20(15) . 7_556
W4 W2 Na2 2.8(8) . 7_556
W4 W2 Na2 115.3(8) 6_565 7_556
W5 W2 K2 87.2(13) . 7_556
Ca1 W2 K2 104.20(15) . 7_556
W4 W2 K2 2.8(8) . 7_556
W4 W2 K2 115.3(8) 6_565 7_556
Na2 W2 K2 0.0 7_556 7_556
W5 W2 K2 87.2(13) . 3_455
Ca1 W2 K2 104.20(15) . 3_455
W4 W2 K2 115.3(8) . 3_455
W4 W2 K2 2.8(8) 6_565 3_455
Na2 W2 K2 112.6(3) 7_556 3_455
K2 W2 K2 112.6(3) 7_556 3_455
W5 W2 Na2 87.2(13) . 3_455
Ca1 W2 Na2 104.20(15) . 3_455
W4 W2 Na2 115.3(8) . 3_455
W4 W2 Na2 2.8(8) 6_565 3_455
Na2 W2 Na2 112.6(3) 7_556 3_455
K2 W2 Na2 112.6(3) 7_556 3_455
K2 W2 Na2 0.0 3_455 3_455
W5 W2 W4 86.1(17) . 2_556
Ca1 W2 W4 106.9(8) . 2_556
W4 W2 W4 8.5(13) . 2_556
W4 W2 W4 109.7(5) 6_565 2_556
Na2 W2 W4 5.7(6) 7_556 2_556
K2 W2 W4 5.7(6) 7_556 2_556
K2 W2 W4 107.0(6) 3_455 2_556
Na2 W2 W4 107.0(6) 3_455 2_556
W5 W2 W4 86.1(17) . 5_566
Ca1 W2 W4 106.9(8) . 5_566
W4 W2 W4 109.7(5) . 5_566
W4 W2 W4 8.5(13) 6_565 5_566
Na2 W2 W4 107.0(6) 7_556 5_566
K2 W2 W4 107.0(6) 7_556 5_566
K2 W2 W4 5.7(6) 3_455 5_566
Na2 W2 W4 5.7(6) 3_455 5_566
W4 W2 W4 101.3(12) 2_556 5_566
W5 W2 W3 11.4(16) . 8_455
Ca1 W2 W3 150.4(5) . 8_455
W4 W2 W3 84.4(10) . 8_455
W4 W2 W3 99.4(10) 6_565 8_455
Na2 W2 W3 83.9(4) 7_556 8_455
K2 W2 W3 83.9(4) 7_556 8_455
K2 W2 W3 98.5(4) 3_455 8_455
Na2 W2 W3 98.5(4) 3_455 8_455
W4 W2 W3 84.0(9) 2_556 8_455
W4 W2 W3 97.5(9) 5_566 8_455
W3 W3 W3 90.000(10) 2_655 6
W3 W3 W3 54.2(16) 2_655 5_655
W3 W3 W3 35.8(16) 6 5_655
W3 W3 W5 165.4(12) 2_655 3_545
W3 W3 W5 75.6(6) 6 3_545
W3 W3 W5 111.4(18) 5_655 3_545
W3 W3 W5 10.8(8) 2_655 7
W3 W3 W5 79.4(4) 6 7
W3 W3 W5 43.6(13) 5_655 7
W5 W3 W5 155.0(10) 3_545 7
W3 W3 W1 103(4) 2_655 7_556
W3 W3 W1 112.3(4) 6 7_556
W3 W3 W1 116(3) 5_655 7_556
W5 W3 W1 81.0(16) 3_545 7_556
W5 W3 W1 108.3(14) 7 7_556
W3 W3 W1 64(4) 2_655 8_554
W3 W3 W1 110.5(4) 6 8_554
W3 W3 W1 92(2) 5_655 8_554
W5 W3 W1 122.7(19) 3_545 8_554
W5 W3 W1 67.3(11) 7 8_554
W1 W3 W1 135.2(6) 7_556 8_554
W3 W3 W2 170.9(15) 2_655 3_545
W3 W3 W2 81.3(3) 6 3_545
W3 W3 W2 117.0(17) 5_655 3_545
W5 W3 W2 7.4(11) 3_545 3_545
W5 W3 W2 160.2(8) 7 3_545
W1 W3 W2 83.0(5) 7_556 3_545
W1 W3 W2 116.4(8) 8_554 3_545
W3 W3 W1 101(4) 2_655 4_546
W3 W3 W1 52.0(4) 6 4_546
W3 W3 W1 67(2) 5_655 4_546
W5 W3 W1 68.5(15) 3_545 4_546
W5 W3 W1 95.4(11) 7 4_546
W1 W3 W1 60.2(5) 7_556 4_546
W1 W3 W1 158.9(6) 8_554 4_546
W2 W3 W1 75.7(4) 3_545 4_546
W3 W3 W1 68(3) 2_655 3_544
W3 W3 W1 54.5(3) 6 3_544
W3 W3 W1 46(2) 5_655 3_544
W5 W3 W1 104.5(14) 3_545 3_544
W5 W3 W1 60.1(11) 7 3_544
W1 W3 W1 162.2(8) 7_556 3_544
W1 W3 W1 56.0(5) 8_554 3_544
W2 W3 W1 104.6(6) 3_545 3_544
W1 W3 W1 105.5(5) 4_546 3_544
W3 W3 K2 144(3) 2_655 .
W3 W3 K2 118.2(2) 6 .
W3 W3 K2 149(2) 5_655 .
W5 W3 K2 47.4(8) 3_545 .
W5 W3 K2 152.7(13) 7 .
W1 W3 K2 47.2(3) 7_556 .
W1 W3 K2 118.8(6) 8_554 .
W2 W3 K2 44.9(2) 3_545 .
W1 W3 K2 82.2(5) 4_546 .
W1 W3 K2 146.8(7) 3_544 .
Na2 W4 K2 0(3) 7_556 7_556
Na2 W4 W4 30(6) 7_556 2_556
K2 W4 W4 30(6) 7_556 2_556
Na2 W4 W2 150(7) 7_556 .
K2 W4 W2 150(7) 7_556 .
W4 W4 W2 120.5(12) 2_556 .
Na2 W4 W1 115(9) 7_556 .
K2 W4 W1 115(9) 7_556 .
W4 W4 W1 110(9) 2_556 .
W2 W4 W1 72.0(8) . .
Na2 W4 W5 135(8) 7_556 .
K2 W4 W5 135(8) 7_556 .
W4 W4 W5 111(5) 2_556 .
W2 W4 W5 26.2(10) . .
W1 W4 W5 98.1(13) . .
Na2 W4 W2 81(6) 7_556 5_566
K2 W4 W2 81(6) 7_556 5_566
W4 W4 W2 51.0(11) 2_556 5_566
W2 W4 W2 70.3(5) . 5_566
W1 W4 W2 87.5(9) . 5_566
W5 W4 W2 70.3(10) . 5_566
Na2 W4 W1 72(8) 7_556 2_556
K2 W4 W1 72(8) 7_556 2_556
W4 W4 W1 61(9) 2_556 2_556
W2 W4 W1 88.7(9) . 2_556
W1 W4 W1 151.0(8) . 2_556
W5 W4 W1 64.4(13) . 2_556
W2 W4 W1 65.3(7) 5_566 2_556
Na2 W4 W5 86(7) 7_556 5_566
K2 W4 W5 86(7) 7_556 5_566
W4 W4 W5 60(5) 2_556 5_566
W2 W4 W5 70.7(9) . 5_566
W1 W4 W5 64.2(12) . 5_566
W5 W4 W5 81.4(15) . 5_566
W2 W4 W5 24.2(10) 5_566 5_566
W1 W4 W5 89.4(13) 2_556 5_566
Na2 W4 Ca1 151(9) 7_556 .
K2 W4 Ca1 151(9) 7_556 .
W4 W4 Ca1 133(6) 2_556 .
W2 W4 Ca1 37.9(5) . .
W1 W4 Ca1 37.4(4) . .
W5 W4 Ca1 63.1(12) . .
W2 W4 Ca1 87.8(6) 5_566 .
W1 W4 Ca1 126.5(7) 2_556 .
W5 W4 Ca1 73.4(11) 5_566 .
W2 W5 W3 161(3) . 8_455
W2 W5 W3 161(3) . 3_455
W3 W5 W3 28.7(12) 8_455 3_455
W2 W5 W3 164(3) . 7
W3 W5 W3 3.8(4) 8_455 7
W3 W5 W3 25.0(10) 3_455 7
W2 W5 W3 164(3) . 4
W3 W5 W3 25.0(10) 8_455 4
W3 W5 W3 3.8(4) 3_455 4
W3 W5 W3 21.2(8) 7 4
W2 W5 W4 65.7(15) . 6_565
W3 W5 W4 133(2) 8_455 6_565
W3 W5 W4 106.9(13) 3_455 6_565
W3 W5 W4 129.2(17) 7 6_565
W3 W5 W4 110.1(13) 4 6_565
W2 W5 W4 65.7(15) . .
W3 W5 W4 106.9(13) 8_455 .
W3 W5 W4 133(2) 3_455 .
W3 W5 W4 110.1(13) 7 .
W3 W5 W4 129.2(17) 4 .
W4 W5 W4 103(2) 6_565 .
W2 W5 K2 68.6(13) . 3_455
W3 W5 K2 130.1(19) 8_455 3_455
W3 W5 K2 105.0(11) 3_455 3_455
W3 W5 K2 126.6(15) 7 3_455
W3 W5 K2 108.1(11) 4 3_455
W4 W5 K2 3.8(8) 6_565 3_455
W4 W5 K2 102.4(16) . 3_455
W2 W5 Na2 68.6(13) . 3_455
W3 W5 Na2 130.1(19) 8_455 3_455
W3 W5 Na2 105.0(11) 3_455 3_455
W3 W5 Na2 126.6(15) 7 3_455
W3 W5 Na2 108.1(11) 4 3_455
W4 W5 Na2 3.8(8) 6_565 3_455
W4 W5 Na2 102.4(16) . 3_455
K2 W5 Na2 0.0 3_455 3_455
W2 W5 K2 68.6(13) . 7_556
W3 W5 K2 105.0(11) 8_455 7_556
W3 W5 K2 130.1(19) 3_455 7_556
W3 W5 K2 108.1(11) 7 7_556
W3 W5 K2 126.6(15) 4 7_556
W4 W5 K2 102.4(16) 6_565 7_556
W4 W5 K2 3.8(8) . 7_556
K2 W5 K2 101.7(14) 3_455 7_556
Na2 W5 K2 101.7(14) 3_455 7_556
W2 W5 Na2 68.6(13) . 7_556
W3 W5 Na2 105.0(11) 8_455 7_556
W3 W5 Na2 130.1(19) 3_455 7_556
W3 W5 Na2 108.1(11) 7 7_556
W3 W5 Na2 126.6(15) 4 7_556
W4 W5 Na2 102.4(16) 6_565 7_556
W4 W5 Na2 3.8(8) . 7_556
K2 W5 Na2 101.7(14) 3_455 7_556
Na2 W5 Na2 101.7(14) 3_455 7_556
K2 W5 Na2 0.00(18) 7_556 7_556
W2 W5 W4 69.7(16) . 5_566
W3 W5 W4 129(2) 8_455 5_566
W3 W5 W4 105.6(15) 3_455 5_566
W3 W5 W4 125.7(18) 7 5_566
W3 W5 W4 108.4(14) 4 5_566
W4 W5 W4 8.6(14) 6_565 5_566
W4 W5 W4 98.6(15) . 5_566
K2 W5 W4 5.3(6) 3_455 5_566
Na2 W5 W4 5.3(6) 3_455 5_566
K2 W5 W4 97.6(15) 7_556 5_566
Na2 W5 W4 97.6(15) 7_556 5_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 W1 2.373(4) .
Ca1 W1 2.373(4) 6_565
Ca1 W2 2.431(7) .
Ca1 O2 2.446(3) .
Ca1 O2 2.446(3) 6_565
Ca1 O3 2.457(3) 6_565
Ca1 O3 2.457(3) .
Ca1 Al3 3.1821(18) 6_565
Ca1 Si3 3.1821(18) 6_565
Ca1 Si3 3.1821(17) .
Ca1 W5 3.60(5) .
K2 O7 2.715(5) .
K2 O7 2.715(5) 2_656
K2 W2 2.774(7) 7_556
K2 W2 2.774(7) 3_545
K2 W1 2.866(4) 7_556
K2 W1 2.866(4) 8
K2 W5 2.98(3) 3_545
K2 W5 2.98(3) 7_556
K2 O4 3.071(6) .
K2 O4 3.071(6) 2_656
K2 Si2 3.546(6) .
K2 Si2 3.546(6) 2_656
Si1 O5 1.611(3) .
Si1 O2 1.613(3) 7_556
Si1 O4 1.627(3) 8_455
Si1 O1 1.6285(17) .
Si1 Ca1 3.6246(16) 7_556
Si2 O7 1.608(3) .
Si2 O3 1.616(3) 2_657
Si2 O6 1.6201(19) .
Si2 O4 1.629(3) .
Si3 O7 1.729(3) .
Si3 O5 1.734(3) .
Si3 O3 1.751(3) .
Si3 O2 1.753(3) .
O1 Si1 1.6285(17) 6
O2 Si1 1.613(3) 7_556
O3 Si2 1.616(3) 2_657
O4 Si1 1.627(3) 8
O6 Si2 1.6201(19) 6_565
W1 W3 2.71(3) 7_556
W1 W4 2.74(4) .
W1 Na2 2.866(4) 7_556
W1 K2 2.866(4) 7_556
W1 W3 2.93(2) 8_456
W1 W4 2.94(4) 2_556
W1 W1 2.986(9) 6_565
W1 W5 3.04(5) 5_566
W1 W2 3.100(6) .
W1 W3 3.18(2) 4_556
W2 W5 1.22(5) .
W2 W4 2.53(2) .
W2 W4 2.53(2) 6_565
W2 Na2 2.774(7) 7_556
W2 K2 2.774(7) 7_556
W2 K2 2.774(7) 3_455
W2 Na2 2.774(7) 3_455
W2 W4 2.80(3) 2_556
W2 W4 2.80(3) 5_566
W2 W3 3.058(17) 8_455
W3 W3 0.67(3) 2_655
W3 W3 0.93(3) 6
W3 W3 1.15(3) 5_655
W3 W5 1.87(5) 3_545
W3 W5 2.53(5) 7
W3 W1 2.71(3) 7_556
W3 W1 2.93(2) 8_554
W3 W2 3.058(17) 3_545
W3 W1 3.18(2) 4_546
W3 W1 3.37(2) 3_544
W4 Na2 0.28(3) 7_556
W4 K2 0.28(3) 7_556
W4 W4 0.48(7) 2_556
W4 W5 2.77(4) .
W4 W2 2.80(3) 5_566
W4 W1 2.94(4) 2_556
W4 W5 2.98(4) 5_566
W5 W3 1.87(5) 8_455
W5 W3 1.87(5) 3_455
W5 W3 2.53(5) 7
W5 W3 2.53(5) 4
W5 W4 2.77(4) 6_565
W5 K2 2.98(3) 3_455
W5 Na2 2.98(3) 3_455
W5 K2 2.98(3) 7_556
W5 Na2 2.98(3) 7_556
W5 W4 2.98(4) 5_566
