#------------------------------------------------------------------------------
#$Date: 2024-09-03 04:56:34 +0300 (Tue, 03 Sep 2024) $
#$Revision: 294337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312594
loop_
_publ_author_name
'Kahlenberg, Volker'
'Krüger, Hannes'
'Garber, Sonja'
'Krüger, Biljana'
'Libowitzky, Eugen'
'Kröll, Stefanie'
'Hofer, Thomas S.'
'Gallmetzer, Josef M.'
'Purtscher, Felix R. S.'
_publ_section_title
;
K0.72Na1.71Ca5.79Si6O19
- the first oligosilicate based on
[Si6O19]-hexamers and its stability compared to
cyclosilicates.
;
_journal_coeditor_code DK5130
_journal_issue 5
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi 10.1107/S2052520624007352
_journal_volume 80
_journal_year 2024
_chemical_formula_sum 'Ca5.79 K0.72 Na1.71 O19 Si6'
_chemical_formula_weight 771.93
_space_group_IT_number 91
_space_group_name_Hall 'P 4w 2c'
_space_group_name_H-M_alt 'P 41 2 2'
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 91
_symmetry_space_group_name_H-M 'P 41 2 2'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4.3
_audit_creation_date 2022-10-07T07:29:56-00:00
_audit_creation_method 'WinGX routine CIF_UPDATE'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.3659(2)
_cell_length_b 7.3659(2)
_cell_length_c 32.2318(18)
_cell_measurement_reflns_used 5866
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 30.343
_cell_measurement_theta_min 4.168
_cell_volume 1748.78(12)
_computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 296(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3575
_diffrn_detector_type Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0328009
_diffrn_orient_matrix_UB_12 0.0872669
_diffrn_orient_matrix_UB_13 0.0055387
_diffrn_orient_matrix_UB_21 0.0905033
_diffrn_orient_matrix_UB_22 -0.0308439
_diffrn_orient_matrix_UB_23 -0.0026304
_diffrn_orient_matrix_UB_31 -0.0026533
_diffrn_orient_matrix_UB_32 0.026647
_diffrn_orient_matrix_UB_33 -0.0211281
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0553
_diffrn_reflns_av_unetI/netI 0.0192
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 40
_diffrn_reflns_limit_l_min -40
_diffrn_reflns_number 27647
_diffrn_reflns_theta_full 26.37
_diffrn_reflns_theta_max 26.37
_diffrn_reflns_theta_min 2.84
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 2.492
_exptl_absorpt_correction_T_max 0.84
_exptl_absorpt_correction_T_min 0.767
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.932
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'prismatic fragment'
_exptl_crystal_F_000 1537
_exptl_crystal_size_max 0.147
_exptl_crystal_size_mid 0.094
_exptl_crystal_size_min 0.086
_refine_diff_density_max 0.255
_refine_diff_density_min -0.284
_refine_diff_density_rms 0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack -0.03(5)
_refine_ls_extinction_coef 0.00097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_ref 1.114
_refine_ls_matrix_type full
_refine_ls_number_parameters 164
_refine_ls_number_reflns 1788
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.114
_refine_ls_R_factor_all 0.0261
_refine_ls_R_factor_gt 0.0237
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+2.3319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.058
_refine_ls_wR_factor_ref 0.0591
_reflns_number_gt 1690
_reflns_number_total 1788
_reflns_threshold_expression >2\s(I)
_iucr_refine_instructions_details
;
TITL TetragonalPhase P 41 2 2
CELL 0.71073 7.3659 7.3659 32.2318 90.000 90.000 90.000
ZERR 4.00 0.0002 0.0002 0.0018 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM - Y, X, 1/4 + Z
SYMM Y, - X, 3/4 + Z
SYMM - X, Y, - Z
SYMM X, - Y, 1/2 - Z
SYMM Y, X, 3/4 - Z
SYMM - Y, - X, 1/4 - Z
SFAC CA NA K SI O
UNIT 23 5 5 24 76
MERG 2
BOND $H
L.S. 20
TEMP 23.00
ACTA
SHEL 999 0.80
EXYZ CA1 NA1
EADP CA1 NA1
EXYZ CA2 NA2
EADP CA2 NA2
EXYZ CA3 NA3
EADP CA3 NA3
EXYZ CA4 NA4
EADP CA4 NA4
EXYZ CA5 NA5
EADP CA5 NA5
WGHT 0.019400 2.331900
EXTI 0.000968
FVAR 1.57918 0.95977 0.96375 0.93943 0.95866 0.25207 0.21653
CA1 1 0.265555 0.751400 0.935179 21.00000 0.01112 0.00959 =
0.00854 0.00027 0.00127 -0.00098
NA1 2 0.265555 0.751400 0.935179 -21.00000 0.01112 0.00959 =
0.00854 0.00027 0.00127 -0.00098
CA2 1 0.014649 0.014649 0.875000 30.50000 0.00805 0.00805 =
0.00963 0.00142 -0.00142 -0.00092
NA2 2 0.014649 0.014649 0.875000 -30.50000 0.00805 0.00805 =
0.00963 0.00142 -0.00142 -0.00092
CA3 1 0.000000 0.003038 0.000000 40.50000 0.00742 0.00758 =
0.01594 0.00000 0.00117 0.00000
NA3 2 0.000000 0.003038 0.000000 -40.50000 0.00742 0.00758 =
0.01594 0.00000 0.00117 0.00000
CA4 1 0.000000 0.463697 0.000000 50.50000 0.01066 0.01062 =
0.01010 0.00000 0.00277 0.00000
NA4 2 0.000000 0.463697 0.000000 -50.50000 0.01066 0.01062 =
0.01010 0.00000 0.00277 0.00000
CA5 1 0.983999 0.540191 0.878095 61.00000 0.01600 0.01553 =
0.01195 -0.00220 -0.00070 -0.00200
NA5 2 0.983999 0.540191 0.878095 -61.00000 0.01600 0.01553 =
0.01195 -0.00220 -0.00070 -0.00200
K6 3 0.500000 0.037512 0.000000 10.50000 0.02140 0.01863 =
0.01211 0.00000 0.00201 0.00000
K7 3 0.500000 0.500381 0.000000 70.50000 0.01782 0.02483 =
0.01662 0.00000 0.00527 0.00000
SI1 4 0.281100 0.265198 0.925583 11.00000 0.00730 0.00791 =
0.00736 -0.00053 -0.00024 -0.00114
SI2 4 0.716194 0.302088 0.931688 11.00000 0.00847 0.00786 =
0.00934 -0.00123 -0.00037 -0.00080
SI3 4 0.752791 0.735912 0.946372 11.00000 0.00786 0.00733 =
0.00855 0.00011 -0.00060 -0.00054
O1 5 0.183480 0.447221 0.940247 11.00000 0.02330 0.00920 =
0.02193 0.00090 0.00762 0.00032
O2 5 0.932357 0.806970 0.923166 11.00000 0.01230 0.01522 =
0.01674 0.00412 0.00180 -0.00047
O3 5 0.790695 0.748819 0.995758 11.00000 0.01868 0.02364 =
0.01107 0.00071 -0.00046 -0.00628
O4 5 0.810767 0.218161 0.971688 11.00000 0.01524 0.02379 =
0.01102 -0.00143 -0.00127 0.00548
O5 5 0.786902 0.233835 0.887312 11.00000 0.02964 0.02154 =
0.00881 -0.00095 -0.00139 0.01184
O6 5 0.564429 0.826811 0.933543 11.00000 0.01073 0.02844 =
0.03262 0.01419 -0.00202 0.00037
O7 5 0.203203 0.074463 0.940746 11.00000 0.01346 0.00891 =
0.01379 -0.00119 0.00210 -0.00006
O8 5 0.497532 0.267202 0.935234 11.00000 0.00960 0.02546 =
0.04269 0.00909 -0.00569 -0.00331
O9 5 0.256195 0.256195 0.875000 10.50000 0.04054 0.04054 =
0.00717 -0.00368 0.00368 -0.01830
O10 5 0.751245 0.519202 0.933845 11.00000 0.03927 0.01138 =
0.03197 -0.00686 0.01059 -0.00957
HKLF 4
END
WGHT 0.0197 1.3954
Q1 1 0.7990 0.2215 0.9495 11.00000 0.05 0.26
Q2 1 0.2479 0.5002 0.9480 11.00000 0.05 0.25
Q3 1 0.5259 0.7422 0.9412 11.00000 0.05 0.25
Q4 1 0.1012 0.1012 0.8750 10.50000 0.05 0.24
Q5 1 0.0000 0.5822 0.0000 10.50000 0.05 0.23
Q6 1 0.7645 0.2443 0.9100 11.00000 0.05 0.23
Q7 1 0.7435 0.2557 0.8763 11.00000 0.05 0.23
Q8 1 0.9919 0.7671 0.9392 11.00000 0.05 0.23
Q9 1 0.5152 0.8572 0.9112 11.00000 0.05 0.23
Q10 1 0.9025 0.6561 0.8842 11.00000 0.05 0.22
Q11 1 0.7743 0.7046 0.9746 11.00000 0.05 0.22
Q12 1 0.3188 0.2805 0.8618 11.00000 0.05 0.21
Q13 1 0.4783 0.3591 0.9352 11.00000 0.05 0.21
Q14 1 0.5464 0.8714 0.9536 11.00000 0.05 0.20
Q15 1 -0.0455 0.4611 0.0231 11.00000 0.05 0.20
Q16 1 0.2514 0.1235 0.9216 11.00000 0.05 0.20
Q17 1 0.6572 0.8101 0.9416 11.00000 0.05 0.20
Q18 1 0.7872 0.3019 0.8756 11.00000 0.05 0.20
Q19 1 0.5572 0.2681 0.9523 11.00000 0.05 0.19
Q20 1 0.9071 0.1581 0.9687 11.00000 0.05 0.19
;
_cod_data_source_file dk5130.cif
_cod_data_source_block I
_cod_database_code 2312594
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-1 10 5 8605.94 961.126 6
-1 -10 -5 7656.13 897.925 8
-10 1 -5 8607.08 939.454 4
1 -10 5 8191.09 922.645 1
10 1 5 8112.24 904.789 2
1 10 -6 286.895 243.550 9
-1 10 6 658.753 367.218 6
-1 -10 -6 434.194 321.060 8
-10 1 -6 840.807 379.974 4
1 -10 6 79.7125 230.558 1
10 1 6 253.977 232.316 2
1 10 -7 2713.52 560.249 9
-1 -10 -7 3041.08 573.012 8
10 1 7 3264.74 595.234 2
-10 1 -7 3755.37 609.449 4
1 -10 7 3428.15 606.822 1
1 10 -8 459.496 295.025 9
-1 -10 -8-163.926 239.341 8
1 -10 8 616.881 316.405 1
10 1 8 434.577 292.461 2
-10 1 -8 432.050 287.142 4
1 10 -9 354.509 284.378 9
10 1 9 333.195 271.925 2
-10 1 -9 146.664 216.983 4
1 10 -10 955.006 397.663 9
1 -10 13 4636.28 692.434 3
2 10 8 240.300 296.436 6
2 10 7 403.261 191.358 6
2 10 6 2663.44 538.611 6
2 10 5 745.853 315.959 6
2 10 4 526.129 276.989 6
2 10 3 2684.79 501.039 6
-2 10 -2 319.623 251.180 6
-2 10 -1 533.501 276.936 6
-10 2 1 470.816 309.776 4
-2 10 0 11589.7 1097.44 6
-10 2 0 11223.6 1113.61 4
-2 10 1 443.203 290.690 6
-2 -10 -1 423.511 295.175 8
-10 2 -1 53.1494 214.512 4
-2 10 2 469.450 303.355 6
-2 -10 -2 746.397 321.888 8
-10 2 -2-95.5401 233.322 4
-2 10 3 3094.64 580.850 6
-2 -10 -3 3081.86 583.383 8
-10 2 -3 2998.15 564.817 4
-2 10 4 741.677 340.028 6
-2 -10 -4 540.727 350.883 8
2 -10 4 782.670 284.042 1
-10 2 -4 997.793 338.736 4
-2 -10 -5 89.0963 221.055 8
2 -10 5-33.8849 176.856 1
-10 2 -5-117.541 234.321 4
-2 -10 -6 3038.57 600.620 8
2 -10 6 2524.19 533.497 1
-10 2 -6 2486.05 525.294 4
10 2 7-24.4807 146.322 2
2 -10 7 158.479 204.225 1
2 10 -8 233.929 229.927 9
10 2 8 90.0104 198.541 2
2 10 -9-365.041 228.917 9
10 2 9-309.413 232.518 2
2 10 -10 650.797 281.422 9
2 10 -11-129.917 145.459 9
2 10 -12 350.422 197.664 9
3 10 6 89.7449 125.181 6
-3 -10 0 2198.76 485.673 8
-10 3 0 2323.14 519.630 4
-3 -10 -1 528.499 297.348 8
-10 3 -1 116.994 203.826 4
-3 -10 -2 1335.86 390.009 8
-10 3 -2 1057.68 346.502 4
0 0 0 0.00 0.00 0
TITL TetragonalPhase P 41 2 2
CELL 0.71073 7.3659 7.3659 32.2318 90.000 90.000 90.000
ZERR 4.00 0.0002 0.0002 0.0018 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM - Y, X, 1/4 + Z
SYMM Y, - X, 3/4 + Z
SYMM - X, Y, - Z
SYMM X, - Y, 1/2 - Z
SYMM Y, X, 3/4 - Z
SYMM - Y, - X, 1/4 - Z
SFAC CA NA K SI O
UNIT 23 5 5 24 76
MERG 2
BOND $H
L.S. 20
TEMP 23.00
ACTA
SHEL 999 0.80
EXYZ CA1 NA1
EADP CA1 NA1
EXYZ CA2 NA2
EADP CA2 NA2
EXYZ CA3 NA3
EADP CA3 NA3
EXYZ CA4 NA4
EADP CA4 NA4
EXYZ CA5 NA5
EADP CA5 NA5
WGHT 0.019400 2.331900
EXTI 0.000968
FVAR 1.57918 0.95977 0.96375 0.93943 0.95866 0.25207 0.21653
CA1 1 0.265555 0.751400 0.935179 21.00000 0.01112 0.00959 =
0.00854 0.00027 0.00127 -0.00098
NA1 2 0.265555 0.751400 0.935179 -21.00000 0.01112 0.00959 =
0.00854 0.00027 0.00127 -0.00098
CA2 1 0.014649 0.014649 0.875000 30.50000 0.00805 0.00805 =
0.00963 0.00142 -0.00142 -0.00092
NA2 2 0.014649 0.014649 0.875000 -30.50000 0.00805 0.00805 =
0.00963 0.00142 -0.00142 -0.00092
CA3 1 0.000000 0.003038 0.000000 40.50000 0.00742 0.00758 =
0.01594 0.00000 0.00117 0.00000
NA3 2 0.000000 0.003038 0.000000 -40.50000 0.00742 0.00758 =
0.01594 0.00000 0.00117 0.00000
CA4 1 0.000000 0.463697 0.000000 50.50000 0.01066 0.01062 =
0.01010 0.00000 0.00277 0.00000
NA4 2 0.000000 0.463697 0.000000 -50.50000 0.01066 0.01062 =
0.01010 0.00000 0.00277 0.00000
CA5 1 0.983999 0.540191 0.878095 61.00000 0.01600 0.01553 =
0.01195 -0.00220 -0.00070 -0.00200
NA5 2 0.983999 0.540191 0.878095 -61.00000 0.01600 0.01553 =
0.01195 -0.00220 -0.00070 -0.00200
K6 3 0.500000 0.037512 0.000000 10.25000 0.02140 0.01863 =
0.01211 0.00000 0.00201 0.00000
Ca6 1 0.500000 0.037512 0.000000 10.25000 0.02140 0.01863 =
0.01211 0.00000 0.00201 0.00000
K7 3 0.500000 0.500381 0.000000 70.50000 0.01782 0.02483 =
0.01662 0.00000 0.00527 0.00000
SI1 4 0.281100 0.265198 0.925583 11.00000 0.00730 0.00791 =
0.00736 -0.00053 -0.00024 -0.00114
SI2 4 0.716194 0.302088 0.931688 11.00000 0.00847 0.00786 =
0.00934 -0.00123 -0.00037 -0.00080
SI3 4 0.752791 0.735912 0.946372 11.00000 0.00786 0.00733 =
0.00855 0.00011 -0.00060 -0.00054
O1 5 0.183480 0.447221 0.940247 11.00000 0.02330 0.00920 =
0.02193 0.00090 0.00762 0.00032
O2 5 0.932357 0.806970 0.923166 11.00000 0.01230 0.01522 =
0.01674 0.00412 0.00180 -0.00047
O3 5 0.790695 0.748819 0.995758 11.00000 0.01868 0.02364 =
0.01107 0.00071 -0.00046 -0.00628
O4 5 0.810767 0.218161 0.971688 11.00000 0.01524 0.02379 =
0.01102 -0.00143 -0.00127 0.00548
O5 5 0.786902 0.233835 0.887312 11.00000 0.02964 0.02154 =
0.00881 -0.00095 -0.00139 0.01184
O6 5 0.564429 0.826811 0.933543 11.00000 0.01073 0.02844 =
0.03262 0.01419 -0.00202 0.00037
O7 5 0.203203 0.074463 0.940746 11.00000 0.01346 0.00891 =
0.01379 -0.00119 0.00210 -0.00006
O8 5 0.497532 0.267202 0.935234 11.00000 0.00960 0.02546 =
0.04269 0.00909 -0.00569 -0.00331
O9 5 0.256195 0.256195 0.875000 10.50000 0.04054 0.04054 =
0.00717 -0.00368 0.00368 -0.01830
O10 5 0.751245 0.519202 0.933845 11.00000 0.03927 0.01138 =
0.03197 -0.00686 0.01059 -0.00957
HKLF 4
REM TetragonalPhase P 41 2 2
REM R1 = 0.0237 for 1690 Fo > 4sig(Fo) and 0.0261 for all 1788 data
REM 164 parameters refined using 0 restraints
END
WGHT 0.0197 1.3954
REM Highest difference peak 0.255, deepest hole -0.284, 1-sigma level 0.068
Q1 1 0.7990 0.2215 0.9495 11.00000 0.05 0.26
Q2 1 0.2479 0.5002 0.9480 11.00000 0.05 0.25
Q3 1 0.5259 0.7422 0.9412 11.00000 0.05 0.25
Q4 1 0.1012 0.1012 0.8750 10.50000 0.05 0.24
Q5 1 0.0000 0.5822 0.0000 10.50000 0.05 0.23
Q6 1 0.7645 0.2443 0.9100 11.00000 0.05 0.23
Q7 1 0.7435 0.2557 0.8763 11.00000 0.05 0.23
Q8 1 0.9919 0.7671 0.9392 11.00000 0.05 0.23
Q9 1 0.5152 0.8572 0.9112 11.00000 0.05 0.23
Q10 1 0.9025 0.6561 0.8842 11.00000 0.05 0.22
Q11 1 0.7743 0.7046 0.9746 11.00000 0.05 0.22
Q12 1 0.3188 0.2805 0.8618 11.00000 0.05 0.21
Q13 1 0.4783 0.3591 0.9352 11.00000 0.05 0.21
Q14 1 0.5464 0.8714 0.9536 11.00000 0.05 0.20
Q15 1 -0.0455 0.4611 0.0231 11.00000 0.05 0.20
Q16 1 0.2514 0.1235 0.9216 11.00000 0.05 0.20
Q17 1 0.6572 0.8101 0.9416 11.00000 0.05 0.20
Q18 1 0.7872 0.3019 0.8756 11.00000 0.05 0.20
Q19 1 0.5572 0.2681 0.9523 11.00000 0.05 0.19
Q20 1 0.9071 0.1581 0.9687 11.00000 0.05 0.19
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'
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 0.26555(8) 0.75140(8) 0.935179(16) 0.0098(2) Uani 0.960(8) 1 d P . .
Na1 Na 0.26555(8) 0.75140(8) 0.935179(16) 0.0098(2) Uani 0.040(8) 1 d P . .
Ca2 Ca 0.01465(8) 0.01465(8) 0.875 0.0086(3) Uani 0.964(10) 2 d SP . .
Na2 Na 0.01465(8) 0.01465(8) 0.875 0.0086(3) Uani 0.036(10) 2 d SP . .
Ca3 Ca 0 0.00304(13) 0 0.0103(3) Uani 0.939(10) 2 d SP . .
Na3 Na 0 0.00304(13) 0 0.0103(3) Uani 0.061(10) 2 d SP . .
Ca4 Ca 0 0.46370(12) 0 0.0105(3) Uani 0.959(11) 2 d SP . .
Na4 Na 0 0.46370(12) 0 0.0105(3) Uani 0.041(11) 2 d SP . .
Ca5 Ca 0.98400(14) 0.54019(13) 0.87809(3) 0.0145(4) Uani 0.252(7) 1 d P . .
Na5 Na 0.98400(14) 0.54019(13) 0.87809(3) 0.0145(4) Uani 0.748(7) 1 d P . .
K6 K 0.5 0.03751(15) 0 0.0174(2) Uani 0.5 2 d S . .
Ca6 Ca 0.5 0.03751(15) 0 0.0174(2) Uani 0.5 2 d S . .
K7 K 0.5 0.5004(7) 0 0.0198(16) Uani 0.217(4) 2 d SP . .
Si1 Si 0.28110(11) 0.26520(10) 0.92558(2) 0.00752(18) Uani 1 1 d . . .
Si2 Si 0.71619(11) 0.30209(11) 0.93169(2) 0.00855(19) Uani 1 1 d . . .
Si3 Si 0.75279(11) 0.73591(10) 0.94637(2) 0.00791(18) Uani 1 1 d . . .
O1 O 0.1835(3) 0.4472(3) 0.94025(7) 0.0181(5) Uani 1 1 d . . .
O2 O 0.9324(3) 0.8070(3) 0.92317(6) 0.0148(5) Uani 1 1 d . . .
O3 O 0.7907(3) 0.7488(3) 0.99576(6) 0.0178(5) Uani 1 1 d . . .
O4 O 0.8108(3) 0.2182(3) 0.97169(6) 0.0167(5) Uani 1 1 d . . .
O5 O 0.7869(3) 0.2338(3) 0.88731(6) 0.0200(5) Uani 1 1 d . . .
O6 O 0.5644(3) 0.8268(4) 0.93354(7) 0.0239(6) Uani 1 1 d . . .
O7 O 0.2032(3) 0.0745(3) 0.94075(6) 0.0121(5) Uani 1 1 d . . .
O8 O 0.4975(3) 0.2672(3) 0.93523(8) 0.0259(6) Uani 1 1 d . . .
O9 O 0.2562(3) 0.2562(3) 0.875 0.0294(9) Uani 1 2 d S . .
O10 O 0.7512(4) 0.5192(3) 0.93384(7) 0.0275(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0111(4) 0.0096(4) 0.0085(3) 0.0003(2) 0.0013(2) -0.0010(3)
Na1 0.0111(4) 0.0096(4) 0.0085(3) 0.0003(2) 0.0013(2) -0.0010(3)
Ca2 0.0080(4) 0.0080(4) 0.0096(4) 0.0014(2) -0.0014(2) -0.0009(3)
Na2 0.0080(4) 0.0080(4) 0.0096(4) 0.0014(2) -0.0014(2) -0.0009(3)
Ca3 0.0074(5) 0.0076(5) 0.0159(5) 0 0.0012(4) 0
Na3 0.0074(5) 0.0076(5) 0.0159(5) 0 0.0012(4) 0
Ca4 0.0107(5) 0.0106(6) 0.0101(5) 0 0.0028(4) 0
Na4 0.0107(5) 0.0106(6) 0.0101(5) 0 0.0028(4) 0
Ca5 0.0160(6) 0.0155(6) 0.0119(5) -0.0022(4) -0.0007(4) -0.0020(4)
Na5 0.0160(6) 0.0155(6) 0.0119(5) -0.0022(4) -0.0007(4) -0.0020(4)
K6 0.0214(5) 0.0186(6) 0.0121(4) 0 0.0020(4) 0
Ca6 0.0214(5) 0.0186(6) 0.0121(4) 0 0.0020(4) 0
K7 0.018(3) 0.025(3) 0.017(2) 0 0.0053(19) 0
Si1 0.0073(4) 0.0079(4) 0.0074(3) -0.0005(3) -0.0002(3) -0.0011(3)
Si2 0.0085(4) 0.0079(4) 0.0093(3) -0.0012(3) -0.0004(3) -0.0008(3)
Si3 0.0079(4) 0.0073(4) 0.0085(3) 0.0001(3) -0.0006(3) -0.0005(3)
O1 0.0233(13) 0.0092(11) 0.0219(11) 0.0009(9) 0.0076(10) 0.0003(10)
O2 0.0123(11) 0.0152(12) 0.0167(10) 0.0041(10) 0.0018(9) -0.0005(9)
O3 0.0187(12) 0.0236(12) 0.0111(10) 0.0007(9) -0.0005(8) -0.0063(10)
O4 0.0152(11) 0.0238(13) 0.0110(10) -0.0014(9) -0.0013(8) 0.0055(10)
O5 0.0296(13) 0.0215(12) 0.0088(9) -0.0010(8) -0.0014(9) 0.0118(11)
O6 0.0107(12) 0.0284(15) 0.0326(13) 0.0142(12) -0.0020(10) 0.0004(10)
O7 0.0135(11) 0.0089(10) 0.0138(10) -0.0012(8) 0.0021(9) -0.0001(9)
O8 0.0096(11) 0.0255(14) 0.0427(14) 0.0091(11) -0.0057(10) -0.0033(12)
O9 0.0405(14) 0.0405(14) 0.0072(13) -0.0037(11) 0.0037(11) -0.0183(19)
O10 0.0393(17) 0.0114(12) 0.0320(13) -0.0069(10) 0.0106(12) -0.0096(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 10 0 0.0119
0 -3 -43 0.0833
-5 9 -13 0.0309
0 -2 44 0.0657
0 -10 1 0.0757
-10 -1 -7 0.0631
0 -3 44 0.0689
10 1 6 0.0281
-9 -5 0 0.0744
9 5 6 0.0311
0 2 45 0.0667
0 -1 45 0.0669
10 -2 -2 0.0361
-3 -3 42 0.0835
2 2 -44 0.0601
-6 4 -32 0.0502
-2 10 -3 0.014
1 -1 -45 0.0726
2 -10 7 0.0799
10 3 -11 0.029
1 -10 -1 0.0732
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
_geom_angle_publ_flag
O3 Ca1 O6 101.67(9) 5_657 . ?
O3 Ca1 O1 82.84(8) 5_657 . ?
O6 Ca1 O1 119.28(9) . . ?
O3 Ca1 O5 162.75(8) 5_657 7_556 ?
O6 Ca1 O5 92.63(8) . 7_556 ?
O1 Ca1 O5 98.65(8) . 7_556 ?
O3 Ca1 O7 84.32(7) 5_657 1_565 ?
O6 Ca1 O7 86.87(9) . 1_565 ?
O1 Ca1 O7 152.72(8) . 1_565 ?
O5 Ca1 O7 86.90(7) 7_556 1_565 ?
O3 Ca1 O2 88.52(8) 5_657 1_455 ?
O6 Ca1 O2 154.35(8) . 1_455 ?
O1 Ca1 O2 85.07(8) . 1_455 ?
O5 Ca1 O2 74.55(7) 7_556 1_455 ?
O7 Ca1 O2 70.61(8) 1_565 1_455 ?
O2 Ca2 O2 96.23(12) 7_446 1_445 ?
O2 Ca2 O5 99.01(8) 7_446 7_546 ?
O2 Ca2 O5 79.52(8) 1_445 7_546 ?
O2 Ca2 O5 79.52(8) 7_446 1_455 ?
O2 Ca2 O5 99.01(8) 1_445 1_455 ?
O5 Ca2 O5 177.84(13) 7_546 1_455 ?
O2 Ca2 O9 131.88(6) 7_446 . ?
O2 Ca2 O9 131.88(6) 1_445 . ?
O5 Ca2 O9 91.08(7) 7_546 . ?
O5 Ca2 O9 91.08(7) 1_455 . ?
O2 Ca2 O7 167.57(8) 7_446 . ?
O2 Ca2 O7 72.25(7) 1_445 . ?
O5 Ca2 O7 83.74(7) 7_546 . ?
O5 Ca2 O7 97.36(7) 1_455 . ?
O9 Ca2 O7 59.80(5) . . ?
O2 Ca2 O7 72.25(7) 7_446 7_556 ?
O2 Ca2 O7 167.57(8) 1_445 7_556 ?
O5 Ca2 O7 97.36(7) 7_546 7_556 ?
O5 Ca2 O7 83.74(7) 1_455 7_556 ?
O9 Ca2 O7 59.80(5) . 7_556 ?
O7 Ca2 O7 119.60(11) . 7_556 ?
O4 Ca3 O4 92.87(12) 5_656 1_454 ?
O4 Ca3 O3 159.76(7) 5_656 1_444 ?
O4 Ca3 O3 97.13(8) 1_454 1_444 ?
O4 Ca3 O3 97.13(8) 5_656 5_646 ?
O4 Ca3 O3 159.76(7) 1_454 5_646 ?
O3 Ca3 O3 79.15(11) 1_444 5_646 ?
O4 Ca3 O7 85.07(7) 5_656 5_556 ?
O4 Ca3 O7 78.10(7) 1_454 5_556 ?
O3 Ca3 O7 79.87(7) 1_444 5_556 ?
O3 Ca3 O7 120.17(7) 5_646 5_556 ?
O4 Ca3 O7 78.10(7) 5_656 1_554 ?
O4 Ca3 O7 85.07(7) 1_454 1_554 ?
O3 Ca3 O7 120.17(7) 1_444 1_554 ?
O3 Ca3 O7 79.87(7) 5_646 1_554 ?
O7 Ca3 O7 155.53(11) 5_556 1_554 ?
O4 Ca3 O2 141.60(7) 5_656 1_444 ?
O4 Ca3 O2 84.29(7) 1_454 1_444 ?
O3 Ca3 O2 57.38(6) 1_444 1_444 ?
O3 Ca3 O2 76.94(7) 5_646 1_444 ?
O7 Ca3 O2 131.04(7) 5_556 1_444 ?
O7 Ca3 O2 63.50(7) 1_554 1_444 ?
O4 Ca3 O2 84.29(7) 5_656 5_646 ?
O4 Ca3 O2 141.60(7) 1_454 5_646 ?
O3 Ca3 O2 76.94(7) 1_444 5_646 ?
O3 Ca3 O2 57.38(6) 5_646 5_646 ?
O7 Ca3 O2 63.50(7) 5_556 5_646 ?
O7 Ca3 O2 131.04(7) 1_554 5_646 ?
O2 Ca3 O2 120.49(9) 1_444 5_646 ?
O4 Ca3 Si3 170.49(5) 5_656 1_444 ?
O1 Ca4 O1 174.09(12) 5_556 1_554 ?
O1 Ca4 O4 86.58(8) 5_556 1_454 ?
O1 Ca4 O4 89.08(8) 1_554 1_454 ?
O1 Ca4 O4 89.08(8) 5_556 5_656 ?
O1 Ca4 O4 86.58(8) 1_554 5_656 ?
O4 Ca4 O4 85.30(10) 1_454 5_656 ?
O1 Ca4 O3 109.73(8) 5_556 5_656 ?
O1 Ca4 O3 75.25(7) 1_554 5_656 ?
O4 Ca4 O3 161.18(6) 1_454 5_656 ?
O4 Ca4 O3 103.75(7) 5_656 5_656 ?
O1 Ca4 O3 75.25(7) 5_556 1_454 ?
O1 Ca4 O3 109.73(8) 1_554 1_454 ?
O4 Ca4 O3 103.75(7) 1_454 1_454 ?
O4 Ca4 O3 161.18(6) 5_656 1_454 ?
O3 Ca4 O3 72.78(10) 5_656 1_454 ?
O1 Ca4 O10 76.34(8) 5_556 5_656 ?
O1 Ca4 O10 104.54(8) 1_554 5_656 ?
O4 Ca4 O10 138.59(7) 1_454 5_656 ?
O4 Ca4 O10 57.43(7) 5_656 5_656 ?
O3 Ca4 O10 57.57(6) 5_656 5_656 ?
O3 Ca4 O10 107.74(7) 1_454 5_656 ?
O1 Ca4 O10 104.54(8) 5_556 1_454 ?
O1 Ca4 O10 76.34(8) 1_554 1_454 ?
O4 Ca4 O10 57.43(7) 1_454 1_454 ?
O4 Ca4 O10 138.59(7) 5_656 1_454 ?
O3 Ca4 O10 107.74(7) 5_656 1_454 ?
O3 Ca4 O10 57.57(6) 1_454 1_454 ?
O10 Ca4 O10 163.45(10) 5_656 1_454 ?
O6 Ca5 O2 111.55(9) 7_556 . ?
O6 Ca5 O10 106.32(10) 7_556 . ?
O2 Ca5 O10 61.26(8) . . ?
O6 Ca5 O1 167.53(10) 7_556 1_655 ?
O2 Ca5 O1 80.92(8) . 1_655 ?
O10 Ca5 O1 79.34(8) . 1_655 ?
O6 Ca5 O5 97.76(8) 7_556 7_656 ?
O2 Ca5 O5 70.73(7) . 7_656 ?
O10 Ca5 O5 131.34(8) . 7_656 ?
O1 Ca5 O5 86.07(8) 1_655 7_656 ?
O6 Ca5 O5 83.66(8) 7_556 . ?
O2 Ca5 O5 121.12(8) . . ?
O10 Ca5 O5 59.87(7) . . ?
O1 Ca5 O5 89.94(7) 1_655 . ?
O5 Ca5 O5 166.74(4) 7_656 . ?
O6 Ca5 O9 111.92(8) 7_556 1_655 ?
O2 Ca5 O9 134.42(8) . 1_655 ?
O10 Ca5 O9 117.16(8) . 1_655 ?
O1 Ca5 O9 55.99(6) 1_655 1_655 ?
O5 Ca5 O9 90.47(8) 7_656 1_655 ?
O5 Ca5 O9 76.85(8) . 1_655 ?
O6 Ca5 O8 76.47(9) 7_556 7_656 ?
O2 Ca5 O8 127.07(8) . 7_656 ?
O10 Ca5 O8 170.10(9) . 7_656 ?
O1 Ca5 O8 96.14(8) 1_655 7_656 ?
O5 Ca5 O8 56.37(6) 7_656 7_656 ?
O5 Ca5 O8 111.67(7) . 7_656 ?
O9 Ca5 O8 53.66(6) 1_655 7_656 ?
O8 K6 O8 101.95(12) 5_656 1_554 ?
O8 K6 O6 169.00(7) 5_656 1_544 ?
O8 K6 O6 75.26(8) 1_554 1_544 ?
O8 K6 O6 75.26(8) 5_656 5_646 ?
O8 K6 O6 169.00(7) 1_554 5_646 ?
O6 K6 O6 109.45(11) 1_544 5_646 ?
O8 K6 O4 87.05(7) 5_656 1_554 ?
O8 K6 O4 56.85(6) 1_554 1_554 ?
O6 K6 O4 82.55(7) 1_544 1_554 ?
O6 K6 O4 132.72(6) 5_646 1_554 ?
O8 K6 O4 56.85(6) 5_656 5_656 ?
O8 K6 O4 87.05(7) 1_554 5_656 ?
O6 K6 O4 132.72(6) 1_544 5_656 ?
O6 K6 O4 82.55(7) 5_646 5_656 ?
O4 K6 O4 123.26(10) 1_554 5_656 ?
O8 K6 O7 55.06(7) 5_656 5_656 ?
O8 K6 O7 117.08(7) 1_554 5_656 ?
O6 K6 O7 116.33(7) 1_544 5_656 ?
O6 K6 O7 70.38(6) 5_646 5_656 ?
O4 K6 O7 63.65(6) 1_554 5_656 ?
O4 K6 O7 110.80(6) 5_656 5_656 ?
O8 K6 O7 117.08(7) 5_656 1_554 ?
O8 K6 O7 55.06(7) 1_554 1_554 ?
O6 K6 O7 70.38(6) 1_544 1_554 ?
O6 K6 O7 116.33(7) 5_646 1_554 ?
O4 K6 O7 110.80(6) 1_554 1_554 ?
O4 K6 O7 63.65(6) 5_656 1_554 ?
O7 K6 O7 169.29(9) 5_656 1_554 ?
O8 K6 O3 114.38(6) 5_656 5_646 ?
O8 K6 O3 118.27(6) 1_554 5_646 ?
O6 K6 O3 75.80(7) 1_544 5_646 ?
O6 K6 O3 55.40(6) 5_646 5_646 ?
O4 K6 O3 158.21(6) 1_554 5_646 ?
O4 K6 O3 74.95(6) 5_656 5_646 ?
O7 K6 O3 124.58(6) 5_656 5_646 ?
O7 K6 O3 64.14(6) 1_554 5_646 ?
O8 K6 O3 118.27(6) 5_656 1_544 ?
O8 K6 O3 114.38(6) 1_554 1_544 ?
O6 K6 O3 55.40(6) 1_544 1_544 ?
O6 K6 O3 75.80(7) 5_646 1_544 ?
O4 K6 O3 74.95(6) 1_554 1_544 ?
O4 K6 O3 158.21(6) 5_656 1_544 ?
O7 K6 O3 64.14(6) 5_656 1_544 ?
O7 K6 O3 124.58(6) 1_554 1_544 ?
O3 K6 O3 90.51(9) 5_646 1_544 ?
O8 K7 O8 101.1(2) 1_554 5_656 ?
O8 K7 O3 112.33(6) 1_554 1_554 ?
O8 K7 O3 116.40(6) 5_656 1_554 ?
O8 K7 O3 116.40(6) 1_554 5_656 ?
O8 K7 O3 112.33(6) 5_656 5_656 ?
O3 K7 O3 99.08(19) 1_554 5_656 ?
O8 K7 O10 127.53(15) 1_554 5_656 ?
O8 K7 O10 56.84(7) 5_656 5_656 ?
O3 K7 O10 120.12(15) 1_554 5_656 ?
O3 K7 O10 55.56(7) 5_656 5_656 ?
O8 K7 O10 56.84(7) 1_554 1_554 ?
O8 K7 O10 127.53(15) 5_656 1_554 ?
O3 K7 O10 55.56(7) 1_554 1_554 ?
O3 K7 O10 120.12(15) 5_656 1_554 ?
O10 K7 O10 174.4(2) 5_656 1_554 ?
O1 Si1 O7 119.22(12) . . ?
O1 Si1 O8 112.24(14) . . ?
O7 Si1 O8 107.61(13) . . ?
O1 Si1 O9 106.15(10) . . ?
O7 Si1 O9 103.21(14) . . ?
O8 Si1 O9 107.47(13) . . ?
O4 Si2 O5 117.33(11) . . ?
O4 Si2 O10 106.19(13) . . ?
O5 Si2 O10 107.21(13) . . ?
O4 Si2 O8 108.28(12) . . ?
O5 Si2 O8 109.46(13) . . ?
O10 Si2 O8 107.99(13) . . ?
O6 Si3 O2 117.29(12) . . ?
O6 Si3 O3 112.35(13) . . ?
O2 Si3 O3 107.25(12) . . ?
O6 Si3 O10 109.72(15) . . ?
O2 Si3 O10 101.96(13) . . ?
O3 Si3 O10 107.41(12) . . ?
Si1 O1 Ca1 132.25(14) . . ?
Si1 O1 Na4 123.01(12) . 1_556 ?
Ca1 O1 Na4 99.02(9) . 1_556 ?
Si1 O1 Ca4 123.01(12) . 1_556 ?
Ca1 O1 Ca4 99.02(9) . 1_556 ?
Na4 O1 Ca4 0.00(4) 1_556 1_556 ?
Si1 O1 Na5 104.50(11) . 1_455 ?
Ca1 O1 Na5 80.66(7) . 1_455 ?
Na4 O1 Na5 107.14(10) 1_556 1_455 ?
Ca4 O1 Na5 107.14(10) 1_556 1_455 ?
Si1 O1 Ca5 104.50(11) . 1_455 ?
Ca1 O1 Ca5 80.66(7) . 1_455 ?
Na4 O1 Ca5 107.14(10) 1_556 1_455 ?
Ca4 O1 Ca5 107.14(10) 1_556 1_455 ?
Na5 O1 Ca5 0.00(5) 1_455 1_455 ?
Si1 O1 K7 87.15(13) . 1_556 ?
Ca1 O1 K7 73.86(12) . 1_556 ?
Na4 O1 K7 85.16(7) 1_556 1_556 ?
Ca4 O1 K7 85.16(7) 1_556 1_556 ?
Na5 O1 K7 153.23(13) 1_455 1_556 ?
Ca5 O1 K7 153.23(13) 1_455 1_556 ?
Si3 O2 Na2 139.48(13) . 1_665 ?
Si3 O2 Ca2 139.48(13) . 1_665 ?
Na2 O2 Ca2 0 1_665 1_665 ?
Si3 O2 Ca5 98.12(11) . . ?
Na2 O2 Ca5 95.33(8) 1_665 . ?
Ca2 O2 Ca5 95.33(8) 1_665 . ?
Si3 O2 Ca1 132.66(11) . 1_655 ?
Na2 O2 Ca1 87.38(7) 1_665 1_655 ?
Ca2 O2 Ca1 87.38(7) 1_665 1_655 ?
Ca5 O2 Ca1 79.12(7) . 1_655 ?
Si3 O2 Na1 132.66(11) . 1_655 ?
Na2 O2 Na1 87.38(7) 1_665 1_655 ?
Ca2 O2 Na1 87.38(7) 1_665 1_655 ?
Ca5 O2 Na1 79.12(7) . 1_655 ?
Ca1 O2 Na1 0.00(4) 1_655 1_655 ?
Si3 O2 Na3 84.63(9) . 1_666 ?
Na2 O2 Na3 101.69(8) 1_665 1_666 ?
Ca2 O2 Na3 101.69(8) 1_665 1_666 ?
Ca5 O2 Na3 150.22(9) . 1_666 ?
Ca1 O2 Na3 77.46(6) 1_655 1_666 ?
Na1 O2 Na3 77.46(6) 1_655 1_666 ?
Si3 O2 Ca3 84.63(9) . 1_666 ?
Na2 O2 Ca3 101.69(8) 1_665 1_666 ?
Ca2 O2 Ca3 101.69(8) 1_665 1_666 ?
Ca5 O2 Ca3 150.22(9) . 1_666 ?
Ca1 O2 Ca3 77.46(6) 1_655 1_666 ?
Na1 O2 Ca3 77.46(6) 1_655 1_666 ?
Na3 O2 Ca3 0 1_666 1_666 ?
Si3 O3 Na1 159.32(14) . 5_657 ?
Si3 O3 Ca1 159.32(14) . 5_657 ?
Na1 O3 Ca1 0.00(3) 5_657 5_657 ?
Si3 O3 Na3 102.13(10) . 1_666 ?
Na1 O3 Na3 93.11(7) 5_657 1_666 ?
Ca1 O3 Na3 93.11(7) 5_657 1_666 ?
Si3 O3 Ca3 102.13(10) . 1_666 ?
Na1 O3 Ca3 93.11(7) 5_657 1_666 ?
Ca1 O3 Ca3 93.11(7) 5_657 1_666 ?
Na3 O3 Ca3 0.00(3) 1_666 1_666 ?
Si3 O3 Na4 96.09(10) . 1_656 ?
Na1 O3 Na4 93.63(7) 5_657 1_656 ?
Ca1 O3 Na4 93.63(7) 5_657 1_656 ?
Na3 O3 Na4 104.04(8) 1_666 1_656 ?
Ca3 O3 Na4 104.04(8) 1_666 1_656 ?
Si3 O3 Ca4 96.09(10) . 1_656 ?
Na1 O3 Ca4 93.63(7) 5_657 1_656 ?
Ca1 O3 Ca4 93.63(7) 5_657 1_656 ?
Na3 O3 Ca4 104.04(8) 1_666 1_656 ?
Ca3 O3 Ca4 104.04(8) 1_666 1_656 ?
Na4 O3 Ca4 0.00(2) 1_656 1_656 ?
Si3 O3 K7 83.03(9) . 1_556 ?
Na1 O3 K7 79.56(7) 5_657 1_556 ?
Ca1 O3 K7 79.56(7) 5_657 1_556 ?
Na3 O3 K7 168.33(12) 1_666 1_556 ?
Ca3 O3 K7 168.33(12) 1_666 1_556 ?
Na4 O3 K7 85.63(10) 1_656 1_556 ?
Ca4 O3 K7 85.63(10) 1_656 1_556 ?
Si3 O3 K6 87.91(9) . 1_566 ?
Na1 O3 K6 79.62(6) 5_657 1_566 ?
Ca1 O3 K6 79.62(6) 5_657 1_566 ?
Na3 O3 K6 84.53(6) 1_666 1_566 ?
Ca3 O3 K6 84.53(6) 1_666 1_566 ?
Na4 O3 K6 169.47(9) 1_656 1_566 ?
Ca4 O3 K6 169.47(9) 1_656 1_566 ?
K7 O3 K6 85.20(11) 1_556 1_566 ?
Si2 O4 Na3 148.77(12) . 1_656 ?
Si2 O4 Ca3 148.77(12) . 1_656 ?
Na3 O4 Ca3 0.00(3) 1_656 1_656 ?
Si2 O4 Na4 105.26(12) . 1_656 ?
Na3 O4 Na4 90.91(7) 1_656 1_656 ?
Ca3 O4 Na4 90.91(7) 1_656 1_656 ?
Si2 O4 Ca4 105.26(12) . 1_656 ?
Na3 O4 Ca4 90.91(7) 1_656 1_656 ?
Ca3 O4 Ca4 90.91(7) 1_656 1_656 ?
Na4 O4 Ca4 0.00(3) 1_656 1_656 ?
Si2 O4 K6 95.21(10) . 1_556 ?
Na3 O4 K6 92.22(8) 1_656 1_556 ?
Ca3 O4 K6 92.22(8) 1_656 1_556 ?
Na4 O4 K6 133.78(8) 1_656 1_556 ?
Ca4 O4 K6 133.78(8) 1_656 1_556 ?
Si2 O4 K7 70.60(8) . 1_556 ?
Na3 O4 K7 139.68(8) 1_656 1_556 ?
Ca3 O4 K7 139.68(8) 1_656 1_556 ?
Na4 O4 K7 79.82(8) 1_656 1_556 ?
Ca4 O4 K7 79.82(8) 1_656 1_556 ?
K6 O4 K7 68.52(9) 1_556 1_556 ?
Si2 O5 Na2 126.52(11) . 1_655 ?
Si2 O5 Ca2 126.52(11) . 1_655 ?
Na2 O5 Ca2 0.00(2) 1_655 1_655 ?
Si2 O5 Na1 144.63(12) . 7_556 ?
Na2 O5 Na1 88.86(7) 1_655 7_556 ?
Ca2 O5 Na1 88.86(7) 1_655 7_556 ?
Si2 O5 Ca1 144.63(12) . 7_556 ?
Na2 O5 Ca1 88.86(7) 1_655 7_556 ?
Ca2 O5 Ca1 88.86(7) 1_655 7_556 ?
Na1 O5 Ca1 0.00(3) 7_556 7_556 ?
Si2 O5 Na5 99.39(11) . 7_546 ?
Na2 O5 Na5 88.90(8) 1_655 7_546 ?
Ca2 O5 Na5 88.90(8) 1_655 7_546 ?
Na1 O5 Na5 78.83(7) 7_556 7_546 ?
Ca1 O5 Na5 78.83(7) 7_556 7_546 ?
Si2 O5 Ca5 99.39(11) . 7_546 ?
Na2 O5 Ca5 88.90(8) 1_655 7_546 ?
Ca2 O5 Ca5 88.90(8) 1_655 7_546 ?
Na1 O5 Ca5 78.83(7) 7_556 7_546 ?
Ca1 O5 Ca5 78.83(7) 7_556 7_546 ?
Na5 O5 Ca5 0.00(4) 7_546 7_546 ?
Si2 O5 Ca5 90.62(10) . . ?
Na2 O5 Ca5 99.84(9) 1_655 . ?
Ca2 O5 Ca5 99.84(9) 1_655 . ?
Na1 O5 Ca5 82.42(7) 7_556 . ?
Ca1 O5 Ca5 82.42(7) 7_556 . ?
Na5 O5 Ca5 159.14(8) 7_546 . ?
Ca5 O5 Ca5 159.14(8) 7_546 . ?
Si3 O6 Ca1 137.26(15) . . ?
Si3 O6 Na5 120.09(13) . 7_556 ?
Ca1 O6 Na5 93.88(9) . 7_556 ?
Si3 O6 Ca5 120.09(13) . 7_556 ?
Ca1 O6 Ca5 93.88(9) . 7_556 ?
Na5 O6 Ca5 0.00(5) 7_556 7_556 ?
Si3 O6 K6 100.92(11) . 1_566 ?
Ca1 O6 K6 87.22(8) . 1_566 ?
Na5 O6 K6 112.52(11) 7_556 1_566 ?
Ca5 O6 K6 112.52(11) 7_556 1_566 ?
Si3 O6 K7 69.28(9) . 1_556 ?
Ca1 O6 K7 70.29(6) . 1_556 ?
Na5 O6 K7 157.88(12) 7_556 1_556 ?
Ca5 O6 K7 157.88(12) 7_556 1_556 ?
K6 O6 K7 82.90(9) 1_566 1_556 ?
Si1 O7 Na1 140.55(12) . 1_545 ?
Si1 O7 Ca1 140.55(12) . 1_545 ?
Na1 O7 Ca1 0.00(2) 1_545 1_545 ?
Si1 O7 Na3 129.75(11) . 1_556 ?
Na1 O7 Na3 87.89(7) 1_545 1_556 ?
Ca1 O7 Na3 87.89(7) 1_545 1_556 ?
Si1 O7 Ca3 129.75(11) . 1_556 ?
Na1 O7 Ca3 87.89(7) 1_545 1_556 ?
Ca1 O7 Ca3 87.89(7) 1_545 1_556 ?
Na3 O7 Ca3 0.00(4) 1_556 1_556 ?
Si1 O7 Ca2 95.32(9) . . ?
Na1 O7 Ca2 82.73(7) 1_545 . ?
Ca1 O7 Ca2 82.73(7) 1_545 . ?
Na3 O7 Ca2 105.78(9) 1_556 . ?
Ca3 O7 Ca2 105.78(9) 1_556 . ?
Si1 O7 K6 90.76(10) . 1_556 ?
Na1 O7 K6 79.35(6) 1_545 1_556 ?
Ca1 O7 K6 79.35(6) 1_545 1_556 ?
Na3 O7 K6 85.89(6) 1_556 1_556 ?
Ca3 O7 K6 85.89(6) 1_556 1_556 ?
Ca2 O7 K6 158.23(9) . 1_556 ?
Si1 O8 Si2 162.72(17) . . ?
Si1 O8 K6 98.61(10) . 1_556 ?
Si2 O8 K6 98.43(10) . 1_556 ?
Si1 O8 K7 99.22(12) . 1_556 ?
Si2 O8 K7 86.99(10) . 1_556 ?
K6 O8 K7 78.47(11) 1_556 1_556 ?
Si1 O8 Na5 88.02(11) . 7_546 ?
Si2 O8 Na5 87.57(11) . 7_546 ?
K6 O8 Na5 95.28(8) 1_556 7_546 ?
K7 O8 Na5 171.02(11) 1_556 7_546 ?
Si1 O8 Ca5 88.02(11) . 7_546 ?
Si2 O8 Ca5 87.57(11) . 7_546 ?
K6 O8 Ca5 95.28(8) 1_556 7_546 ?
K7 O8 Ca5 171.02(11) 1_556 7_546 ?
Na5 O8 Ca5 0.00(5) 7_546 7_546 ?
Si1 O9 Si1 167.7(2) 7_556 . ?
Si1 O9 Ca2 96.17(11) 7_556 . ?
Si1 O9 Ca2 96.17(11) . . ?
Si1 O9 Ca5 88.94(4) 7_556 1_455 ?
Si1 O9 Ca5 90.80(3) . 1_455 ?
Ca2 O9 Ca5 91.21(7) . 1_455 ?
Si1 O9 Na5 88.94(4) 7_556 1_455 ?
Si1 O9 Na5 90.80(3) . 1_455 ?
Ca2 O9 Na5 91.21(7) . 1_455 ?
Ca5 O9 Na5 0.00(5) 1_455 1_455 ?
Si1 O9 Ca5 90.80(3) 7_556 7_546 ?
Si1 O9 Ca5 88.94(4) . 7_546 ?
Ca2 O9 Ca5 91.21(7) . 7_546 ?
Ca5 O9 Ca5 177.57(14) 1_455 7_546 ?
Na5 O9 Ca5 177.57(14) 1_455 7_546 ?
Si1 O9 Na5 90.80(3) 7_556 7_546 ?
Si1 O9 Na5 88.94(4) . 7_546 ?
Ca2 O9 Na5 91.21(7) . 7_546 ?
Ca5 O9 Na5 177.57(14) 1_455 7_546 ?
Na5 O9 Na5 177.57(14) 1_455 7_546 ?
Ca5 O9 Na5 0.00(5) 7_546 7_546 ?
Si2 O10 Si3 165.42(17) . . ?
Si2 O10 Ca5 98.05(11) . . ?
Si3 O10 Ca5 96.44(11) . . ?
Si2 O10 K7 83.09(15) . 1_556 ?
Si3 O10 K7 82.36(14) . 1_556 ?
Ca5 O10 K7 177.20(12) . 1_556 ?
Si2 O10 Ca4 89.60(11) . 1_656 ?
Si3 O10 Ca4 87.19(10) . 1_656 ?
Ca5 O10 Ca4 96.12(9) . 1_656 ?
K7 O10 Ca4 81.32(6) 1_556 1_656 ?
Si2 O10 Na4 89.60(11) . 1_656 ?
Si3 O10 Na4 87.19(10) . 1_656 ?
Ca5 O10 Na4 96.12(9) . 1_656 ?
K7 O10 Na4 81.32(6) 1_556 1_656 ?
Ca4 O10 Na4 0.00(4) 1_656 1_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O3 2.2643(19) 5_657 ?
Ca1 O6 2.271(2) . ?
Ca1 O1 2.326(2) . ?
Ca1 O5 2.3627(19) 7_556 ?
Ca1 O7 2.430(2) 1_565 ?
Ca1 O2 2.518(2) 1_455 ?
Na1 O3 2.2643(19) 5_657 ?
Na1 O6 2.271(2) . ?
Na1 O1 2.326(2) . ?
Na1 O5 2.3627(19) 7_556 ?
Na1 O7 2.430(2) 1_565 ?
Na1 O2 2.518(2) 1_455 ?
Ca2 O2 2.262(2) 7_446 ?
Ca2 O2 2.262(2) 1_445 ?
Ca2 O5 2.362(2) 7_546 ?
Ca2 O5 2.362(2) 1_455 ?
Ca2 O9 2.516(3) . ?
Ca2 O7 2.572(2) . ?
Ca2 O7 2.572(2) 7_556 ?
Na2 O2 2.262(2) 7_446 ?
Na2 O2 2.262(2) 1_445 ?
Na2 O5 2.362(2) 7_546 ?
Na2 O5 2.362(2) 1_455 ?
Na2 O9 2.516(3) . ?
Na2 O7 2.572(2) . ?
Na2 O7 2.572(2) 7_556 ?
Ca3 O4 2.299(2) 5_656 ?
Ca3 O4 2.299(2) 1_454 ?
Ca3 O3 2.429(2) 1_444 ?
Ca3 O3 2.429(2) 5_646 ?
Ca3 O7 2.483(2) 5_556 ?
Ca3 O7 2.483(2) 1_554 ?
Ca3 O2 2.910(2) 1_444 ?
Ca3 O2 2.910(2) 5_646 ?
Na3 O4 2.299(2) 5_656 ?
Na3 O4 2.299(2) 1_454 ?
Na3 O3 2.429(2) 1_444 ?
Na3 O3 2.429(2) 5_646 ?
Na3 O7 2.483(2) 5_556 ?
Na3 O7 2.483(2) 1_554 ?
Na3 O2 2.910(2) 1_444 ?
Na3 O2 2.910(2) 5_646 ?
Ca4 O1 2.356(2) 5_556 ?
Ca4 O1 2.356(2) 1_554 ?
Ca4 O4 2.459(2) 1_454 ?
Ca4 O4 2.459(2) 5_656 ?
Ca4 O3 2.609(2) 5_656 ?
Ca4 O3 2.609(2) 1_454 ?
Ca4 O10 2.841(3) 5_656 ?
Ca4 O10 2.841(3) 1_454 ?
Na4 O1 2.356(2) 5_556 ?
Na4 O1 2.356(2) 1_554 ?
Na4 O4 2.459(2) 1_454 ?
Na4 O4 2.459(2) 5_656 ?
Na4 O3 2.609(2) 5_656 ?
Na4 O3 2.609(2) 1_454 ?
Na4 O10 2.841(3) 5_656 ?
Na4 O10 2.841(3) 1_454 ?
Ca5 O6 2.306(2) 7_556 ?
Ca5 O2 2.473(2) . ?
Ca5 O10 2.488(3) . ?
Ca5 O1 2.577(3) 1_655 ?
Ca5 O5 2.634(3) 7_656 ?
Ca5 O5 2.700(3) . ?
Ca5 O9 2.8993(10) 1_655 ?
Ca5 O8 2.935(3) 7_656 ?
Na5 O6 2.306(2) 7_556 ?
Na5 O2 2.473(2) . ?
Na5 O10 2.488(3) . ?
Na5 O1 2.577(3) 1_655 ?
Na5 O5 2.634(3) 7_656 ?
Na5 O5 2.700(3) . ?
Na5 O9 2.8993(10) 1_655 ?
Na5 O8 2.935(3) 7_656 ?
Ca6 O8 2.687(2) 5_656 ?
Ca6 O8 2.687(2) 1_554 ?
Ca6 O6 2.687(3) 1_544 ?
Ca6 O6 2.687(3) 5_646 ?
Ca6 O4 2.801(2) 1_554 ?
Ca6 O4 2.801(2) 5_656 ?
Ca6 O7 2.916(2) 5_656 ?
Ca6 O7 2.916(2) 1_554 ?
Ca6 O3 3.021(2) 5_646 ?
Ca6 O3 3.021(2) 1_544 ?
K6 O8 2.687(2) 5_656 ?
K6 O8 2.687(2) 1_554 ?
K6 O6 2.687(3) 1_544 ?
K6 O6 2.687(3) 5_646 ?
K6 O4 2.801(2) 1_554 ?
K6 O4 2.801(2) 5_656 ?
K6 O7 2.916(2) 5_656 ?
K6 O7 2.916(2) 1_554 ?
K6 O3 3.021(2) 5_646 ?
K6 O3 3.021(2) 1_544 ?
K7 O8 2.703(4) 1_554 ?
K7 O8 2.703(4) 5_656 ?
K7 O3 2.820(4) 1_554 ?
K7 O3 2.820(4) 5_656 ?
K7 O10 2.827(2) 5_656 ?
K7 O10 2.827(2) 1_554 ?
K7 O1 3.049(3) 1_554 ?
K7 O1 3.049(3) 5_656 ?
Si1 O1 1.593(2) . ?
Si1 O7 1.594(2) . ?
Si1 O8 1.624(2) . ?
Si1 O9 1.6420(8) . ?
Si2 O4 1.590(2) . ?
Si2 O5 1.603(2) . ?
Si2 O10 1.621(2) . ?
Si2 O8 1.635(2) . ?
Si3 O6 1.595(3) . ?
Si3 O2 1.607(2) . ?
Si3 O3 1.619(2) . ?
Si3 O10 1.647(2) . ?
O1 Si1 1.593(2) . ?
O1 Ca1 2.326(2) . ?
O1 Na1 2.326(2) . ?
O1 Ca4 2.356(2) 1_556 ?
O1 Na4 2.356(2) 1_556 ?
O1 Ca5 2.577(3) 1_455 ?
O1 Na5 2.577(3) 1_455 ?
O1 K7 3.049(3) 1_556 ?
O2 Si3 1.607(2) . ?
O2 Ca2 2.262(2) 1_665 ?
O2 Na2 2.262(2) 1_665 ?
O2 Ca5 2.473(2) . ?
O2 Na5 2.473(2) . ?
O2 Ca1 2.518(2) 1_655 ?
O2 Na1 2.518(2) 1_655 ?
O2 Ca3 2.910(2) 1_666 ?
O2 Na3 2.910(2) 1_666 ?
O3 Si3 1.619(2) . ?
O3 Ca1 2.2643(19) 5_657 ?
O3 Na1 2.2643(19) 5_657 ?
O3 Ca3 2.429(2) 1_666 ?
O3 Na3 2.429(2) 1_666 ?
O3 Ca4 2.609(2) 1_656 ?
O3 Na4 2.609(2) 1_656 ?
O3 K7 2.820(4) 1_556 ?
O3 Ca6 3.021(2) 1_566 ?
O3 K6 3.021(2) 1_566 ?
O4 Si2 1.590(2) . ?
O4 Ca3 2.299(2) 1_656 ?
O4 Na3 2.299(2) 1_656 ?
O4 Ca4 2.459(2) 1_656 ?
O4 Na4 2.459(2) 1_656 ?
O4 Ca6 2.801(2) 1_556 ?
O4 K6 2.801(2) 1_556 ?
O4 K7 3.224(4) 1_556 ?
O5 Si2 1.603(2) . ?
O5 Ca2 2.362(2) 1_655 ?
O5 Na2 2.362(2) 1_655 ?
O5 Ca1 2.3627(19) 7_556 ?
O5 Na1 2.3627(19) 7_556 ?
O5 Ca5 2.634(3) 7_546 ?
O5 Na5 2.634(3) 7_546 ?
O5 Ca5 2.700(3) . ?
O5 Na5 2.700(3) . ?
O6 Si3 1.595(3) . ?
O6 Ca1 2.271(2) . ?
O6 Na1 2.271(2) . ?
O6 Ca5 2.306(2) 7_556 ?
O6 Na5 2.306(2) 7_556 ?
O6 Ca6 2.687(3) 1_566 ?
O6 K6 2.687(3) 1_566 ?
O6 K7 3.255(5) 1_556 ?
O7 Si1 1.594(2) . ?
O7 Ca1 2.430(2) 1_545 ?
O7 Na1 2.430(2) 1_545 ?
O7 Ca3 2.483(2) 1_556 ?
O7 Na3 2.483(2) 1_556 ?
O7 Ca2 2.572(2) . ?
O7 Na2 2.572(2) . ?
O7 Ca6 2.916(2) 1_556 ?
O7 K6 2.916(2) 1_556 ?
O8 Si1 1.624(2) . ?
O8 Si2 1.635(2) . ?
O8 Ca6 2.687(2) 1_556 ?
O8 K6 2.687(2) 1_556 ?
O8 K7 2.703(4) 1_556 ?
O8 Ca5 2.935(3) 7_546 ?
O8 Na5 2.935(3) 7_546 ?
O9 Si1 1.6420(8) . ?
O9 Si1 1.6420(8) 7_556 ?
O9 Ca2 2.516(3) . ?
O9 Na2 2.516(3) . ?
O9 Ca5 2.8993(10) 1_455 ?
O9 Na5 2.8993(10) 1_455 ?
O9 Ca5 2.8993(10) 7_546 ?
O9 Na5 2.8993(10) 7_546 ?
O10 Si2 1.621(2) . ?
O10 Si3 1.647(2) . ?
O10 Ca5 2.488(3) . ?
O10 Na5 2.488(3) . ?
O10 K7 2.827(2) 1_556 ?
O10 Ca4 2.841(3) 1_656 ?
O10 Na4 2.841(3) 1_656 ?