#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:08:42 +0300 (Thu, 24 May 2018) $
#$Revision: 878 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200006.rod $
#------------------------------------------------------------------------------
#
# 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_2200006
loop_
_publ_author_name
'Andrade, Marcelo B.'
'Doell, Donald'
'Downs, Robert T.'
'Yang, Hexiong'
_publ_section_title
;
 Redetermination of katayamalite, KLi~3~Ca~7~Ti~2~(SiO~3~)~12~(OH)~2~
;
_journal_coeditor_code           WM2749
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              41
_journal_paper_doi               10.1107/S1600536813016620
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source        R120164
_chemical_formula_iupac          'K Li3 Ca7 Ti2 (Si O3)12 (O H)2'
_chemical_formula_moiety         '2(O18 Si6 Ti), 2(H O), 7(Ca), K, 3(Li)'
_chemical_formula_structural     'K Li3 Ca7 Ti2 (Si O3)12 (O H)2'
_chemical_formula_sum            'Ca7 H2 K Li3 O38 Si12 Ti2'
_chemical_formula_weight         1383.38
_chemical_name_common            ' katayamalite'
_chemical_name_systematic
;
Potassium trilithium heptacalcium dititanium dodecasilicate dihydroxide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.396(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9093(10)
_cell_length_b                   9.7287(5)
_cell_length_c                   20.9019(12)
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R120164.rod
_rod_data_source.block           3500000
_rod_database.code               2200006
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 2238282 COD http://www.crystallography.net/cod/2238282.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
190.1240 0.0000000E+00
190.6061 0.3588260
191.0883 6.672241
191.5704 18.65472
192.0525 34.01929
192.5346 47.97681
193.0167 58.76447
193.4988 66.70129
193.9810 71.82471
194.4631 73.28259
194.9452 73.43225
195.4273 69.09998
195.9094 60.37805
196.3915 51.87903
196.8737 44.40771
197.3558 37.77698
197.8379 31.11963
198.3200 24.25244
198.8021 18.16626
199.2842 13.64661
199.7664 10.64209
200.2485 9.204956
200.7306 9.539795
201.2127 11.43823
201.6948 13.88599
202.1769 16.94617
202.6591 20.40686
203.1412 24.04578
203.6233 27.89258
204.1054 31.88367
204.5875 36.02112
205.0696 40.28516
205.5518 44.63147
206.0339 49.15808
206.5160 53.51086
206.9981 57.16943
207.4802 59.85229
207.9623 62.82056
208.4445 65.95154
208.9266 69.32825
209.4087 75.01819
209.8908 83.12903
210.3729 93.27686
210.8550 105.2006
211.3372 118.8839
211.8193 133.8717
212.3014 150.0626
212.7835 167.3015
213.2656 186.5758
213.7477 209.3854
214.2299 232.2096
214.7120 250.4246
215.1941 263.0350
215.6762 274.4125
216.1583 286.3562
216.6404 299.0333
217.1226 307.8013
217.6047 313.6460
218.0868 314.5194
218.5689 307.3365
219.0510 289.6007
219.5331 269.5109
220.0153 248.3912
220.4974 226.0094
220.9795 204.3309
221.4616 182.8896
221.9437 162.4500
222.4258 143.3728
222.9080 125.2716
223.3901 109.6276
223.8722 97.24512
224.3543 88.11902
224.8364 80.74939
225.3185 74.99060
225.8007 71.13745
226.2828 69.72461
226.7649 71.57324
227.2470 74.20874
227.7291 77.21411
228.2112 80.79419
228.6934 83.35718
229.1755 84.84802
229.6576 85.37732
230.1397 85.14246
230.6218 84.42896
231.1039 82.45947
231.5861 79.30896
232.0682 75.14880
232.5503 68.38953
233.0324 57.99097
233.5145 45.99707
233.9966 34.48596
234.4788 22.48254
234.9609 12.89246
235.4430 6.775146
235.9251 4.542969
236.4072 2.772705
236.8893 1.051025
237.3715 0.1021730
237.8536 0.9506840
238.3357 4.444946
238.8178 8.189209
239.2999 11.41211
239.7820 13.85388
240.2642 17.55017
240.7463 23.19299
241.2284 29.46631
241.7105 34.71887
242.1926 38.30872
242.6747 41.99268
243.1569 46.30151
243.6390 51.40027
244.1211 55.71497
244.6032 58.79626
245.0853 61.52026
245.5674 64.96375
246.0496 69.65479
246.5317 74.11011
247.0138 77.84167
247.4959 80.73950
247.9780 83.60010
248.4601 87.14429
248.9423 91.80933
249.4244 98.16223
249.9065 106.6915
250.3886 115.9791
250.8707 125.8909
251.3528 136.3668
251.8350 147.0291
252.3171 157.7693
252.7992 168.6672
253.2813 179.9860
253.7634 192.3126
254.2455 203.5146
254.7277 213.1628
255.2098 221.2660
255.6919 228.3046
256.1740 234.9053
256.6561 239.6239
257.1382 241.1171
257.6204 239.3873
258.1025 234.3903
258.5846 225.7463
259.0667 213.5630
259.5488 200.2953
260.0309 185.6987
260.5131 170.5455
260.9952 155.5614
261.4773 140.0891
261.9594 126.5391
262.4415 115.5958
262.9236 107.0026
263.4058 99.34570
263.8879 92.46948
264.3700 86.65234
264.8521 82.04974
265.3342 78.97491
265.8163 76.36542
266.2985 74.28137
266.7806 72.68225
267.2627 71.31488
267.7448 70.41479
268.2269 69.01868
268.7090 65.99493
269.1912 60.56757
269.6733 56.65320
270.1554 55.14423
270.6375 55.46680
271.1196 55.51221
271.6017 54.77643
272.0839 54.19519
272.5660 54.51953
273.0481 55.88080
273.5302 58.13782
274.0123 61.43103
274.4944 65.40491
274.9766 69.08002
275.4587 72.45691
275.9408 75.77106
276.4229 79.48706
276.9050 83.75720
277.3871 85.69495
277.8693 84.56964
278.3514 81.75299
278.8335 80.33789
279.3156 80.57062
279.7977 80.86420
280.2798 80.54688
280.7620 79.65393
281.2441 77.39563
281.7262 73.25262
282.2083 68.65704
282.6904 66.07764
283.1725 65.58154
283.6547 66.44312
284.1368 68.82043
284.6189 72.54449
285.1010 75.62054
285.5831 77.82416
286.0652 79.85315
286.5474 82.99530
287.0295 87.22076
287.5116 90.93286
287.9937 93.12103
288.4758 94.09583
288.9579 95.68707
289.4401 98.01379
289.9222 100.4058
290.4043 102.0960
290.8864 103.1252
291.3685 103.7843
291.8506 103.8833
292.3328 103.7281
292.8149 104.3563
293.2970 105.8164
293.7791 107.4420
294.2612 108.6640
294.7433 109.5037
295.2255 110.0062
295.7076 110.0607
296.1897 109.8618
296.6718 109.8113
297.1539 109.9073
297.6360 109.9978
298.1182 110.0686
298.6003 110.0438
299.0824 109.6803
299.5645 108.7292
300.0466 107.6056
300.5287 107.2913
301.0109 107.6003
301.4930 107.1337
301.9751 104.8476
302.4572 101.1207
302.9393 96.67932
303.4214 91.70129
303.9036 85.91858
304.3857 78.46118
304.8678 69.79620
305.3499 61.43152
305.8320 54.33557
306.3141 48.12219
306.7963 42.55878
307.2784 37.66663
307.7605 33.02100
308.2426 27.94714
308.7247 22.79059
309.2068 18.38824
309.6890 15.53455
310.1711 13.37292
310.6532 11.17249
311.1353 8.778564
311.6174 6.681274
312.0995 5.390198
312.5817 4.596313
313.0638 3.778503
313.5459 2.480225
314.0280 1.258118
314.5101 0.5604250
314.9922 0.4654540
315.4744 0.2869260
315.9565 0.6769410
316.4386 1.744446
316.9207 2.122253
317.4028 0.6404420
317.8849 0.7558590
318.3671 1.126770
318.8492 0.5184330
319.3313 9.1858000E-02
319.8134 0.2593380
320.2955 0.7493900
320.7776 1.346069
321.2598 2.529968
321.7419 3.231445
322.2240 3.196350
322.7061 2.450562
323.1882 1.184448
323.6703 1.353516
324.1525 3.892395
324.6346 5.699890
325.1167 6.300842
325.5988 6.753052
326.0809 6.856506
326.5630 6.841187
327.0452 7.347595
327.5273 10.10278
328.0094 11.89502
328.4915 11.24689
328.9736 6.048706
329.4557 3.112793
329.9379 3.694031
330.4200 6.146912
330.9021 7.820740
331.3842 8.158569
331.8663 8.524780
332.3484 9.605713
332.8306 11.75763
333.3127 12.11908
333.7948 9.856750
334.2769 6.553101
334.7590 3.898132
335.2411 1.918213
335.7233 0.5155030
336.2054 2.9297000E-02
336.6875 0.1684570
337.1696 0.7478640
337.6517 3.233215
338.1339 5.990906
338.6160 7.696228
339.0981 7.950928
339.5802 9.413940
340.0623 13.11847
340.5444 17.98517
341.0266 19.77502
341.5087 17.90265
341.9908 15.81982
342.4729 15.69238
342.9550 17.50079
343.4371 19.52423
343.9193 21.50409
344.4014 23.82196
344.8835 27.10144
345.3656 31.34100
345.8477 36.36530
346.3298 42.29572
346.8120 49.02582
347.2941 55.67450
347.7762 62.19012
348.2583 69.19995
348.7404 77.50690
349.2225 86.99951
349.7047 97.18896
350.1868 108.1079
350.6689 119.4638
351.1510 130.9763
351.6331 142.5936
352.1152 154.2275
352.5974 165.5442
353.0795 176.8507
353.5616 188.7138
354.0437 201.3009
354.5258 214.4287
355.0079 227.8132
355.4901 241.5795
355.9722 256.5042
356.4543 274.1359
356.9364 292.6425
357.4185 310.1959
357.9006 326.0032
358.3828 342.0331
358.8649 359.7209
359.3470 378.6315
359.8291 398.0150
360.3112 417.6859
360.7933 437.6035
361.2755 457.2136
361.7576 476.0228
362.2397 497.7722
362.7218 524.4257
363.2039 554.5573
363.6860 586.5758
364.1682 620.7323
364.6503 656.3479
365.1324 692.5106
365.6145 729.5092
366.0966 767.6957
366.5787 807.0905
367.0609 847.7172
367.5430 889.5900
368.0251 936.6808
368.5072 980.6467
368.9893 1018.993
369.4714 1053.303
369.9536 1087.656
370.4357 1123.382
370.9178 1157.906
371.3999 1189.899
371.8820 1219.252
372.3641 1247.140
372.8463 1274.394
373.3284 1299.331
373.8105 1319.549
374.2926 1334.302
374.7747 1346.383
375.2568 1356.756
375.7390 1365.311
376.2211 1370.359
376.7032 1371.867
377.1853 1370.036
377.6674 1365.259
378.1495 1357.595
378.6317 1345.821
379.1138 1329.807
379.5959 1309.492
380.0780 1283.773
380.5601 1252.613
381.0422 1217.522
381.5244 1178.647
382.0065 1136.178
382.4886 1092.988
382.9707 1048.803
383.4528 1004.849
383.9349 960.6414
384.4171 916.8420
384.8992 877.2400
385.3813 843.6311
385.8634 814.7144
386.3455 788.0980
386.8276 764.1553
387.3098 741.7437
387.7919 720.0150
388.2740 698.5507
388.7561 677.1345
389.2382 656.9079
389.7203 635.3604
390.2025 609.7584
390.6846 580.8271
391.1667 551.7551
391.6488 524.1346
392.1309 497.7966
392.6130 472.3263
393.0952 447.6819
393.5773 424.4152
394.0594 402.1706
394.5415 381.6558
395.0236 364.3248
395.5057 351.3993
395.9879 341.1637
396.4700 333.2673
396.9521 327.8770
397.4342 323.2955
397.9163 318.6754
398.3984 315.0332
398.8806 313.2976
399.3627 315.5298
399.8448 317.3642
400.3269 317.5928
400.8090 316.6679
401.2911 317.9988
401.7733 322.9062
402.2554 328.5024
402.7375 333.1384
403.2196 335.7675
403.7017 340.1021
404.1838 346.3408
404.6660 354.1732
405.1481 362.7787
405.6302 372.0291
406.1123 382.6995
406.5944 395.2979
407.0765 409.8113
407.5587 424.4847
408.0408 439.2622
408.5229 454.6699
409.0050 471.8658
409.4871 490.5969
409.9692 508.5151
410.4514 525.7736
410.9335 541.3422
411.4156 553.7551
411.8977 562.8126
412.3798 567.5140
412.8619 566.8009
413.3441 561.5103
413.8262 553.0790
414.3083 541.6234
414.7904 526.7523
415.2725 507.5475
415.7546 484.5754
416.2368 458.5496
416.7189 427.9590
417.2010 396.1364
417.6831 364.8529
418.1652 334.4191
418.6473 304.8959
419.1295 276.1044
419.6116 248.5772
420.0937 223.4039
420.5758 201.2150
421.0579 180.5195
421.5400 160.0834
422.0222 140.5666
422.5043 123.0133
422.9864 108.5925
423.4685 95.63422
423.9506 83.45544
424.4327 72.13062
424.9149 61.49744
425.3970 51.00800
425.8791 41.50641
426.3612 33.79468
426.8433 28.89136
427.3254 24.22742
427.8076 19.37427
428.2897 14.38330
428.7718 9.878784
429.2539 5.718323
429.7360 2.390320
430.2181 0.5690310
430.7003 0.5975950
431.1824 0.4270020
431.6645 3.092896
432.1466 6.050537
432.6287 6.698120
433.1108 4.981079
433.5930 3.242249
434.0751 2.629333
434.5572 2.623962
435.0393 1.540955
435.5214 0.6300660
436.0035 3.515625
436.4857 7.143311
436.9678 11.19745
437.4499 14.93365
437.9320 18.01660
438.4141 21.06213
438.8962 24.45642
439.3784 28.31091
439.8605 32.96338
440.3426 39.37427
440.8247 46.14288
441.3068 52.18445
441.7889 57.31158
442.2711 62.13654
442.7532 66.02417
443.2353 70.13550
443.7174 75.67639
444.1995 84.59137
444.6816 93.28088
445.1638 100.2570
445.6459 105.9909
446.1280 112.9618
446.6101 121.6503
447.0922 131.5425
447.5743 142.7356
448.0565 156.0519
448.5386 168.2930
449.0207 179.0179
449.5028 188.8773
449.9849 198.5612
450.4670 208.4151
450.9492 217.4995
451.4313 225.5068
451.9134 232.5392
452.3955 239.3766
452.8776 246.3459
453.3597 251.6456
453.8419 253.9601
454.3240 253.3096
454.8061 250.6046
455.2882 245.7663
455.7703 239.3604
456.2524 232.3389
456.7346 224.5394
457.2167 215.6583
457.6988 204.9536
458.1809 193.2073
458.6630 181.4484
459.1451 169.7559
459.6273 157.8566
460.1094 145.2710
460.5915 132.5805
461.0736 120.5457
461.5557 109.1563
462.0378 98.55640
462.5200 88.82306
463.0021 79.88916
463.4842 71.82672
463.9663 65.28125
464.4484 59.04443
464.9305 52.79950
465.4127 46.53357
465.8948 40.01044
466.3769 32.62671
466.8590 25.36469
467.3411 18.96283
467.8232 13.20490
468.3054 8.559937
468.7875 5.729370
469.2696 3.930054
469.7517 1.100952
470.2338 3.522095
470.7159 7.754822
471.1981 10.91040
471.6802 12.98608
472.1623 14.04718
472.6444 13.86658
473.1265 13.26501
473.6086 13.25287
474.0908 13.80939
474.5729 13.46246
475.0550 11.83807
475.5371 9.367493
476.0192 7.149902
476.5013 5.013916
476.9835 1.703613
477.4656 4.094116
477.9477 11.31018
478.4298 18.07251
478.9119 24.26996
479.3940 31.02673
479.8762 38.99323
480.3583 48.13934
480.8404 58.45880
481.3225 70.40881
481.8046 83.01990
482.2867 95.80457
482.7689 108.8846
483.2510 122.5553
483.7331 138.4443
484.2152 153.7191
484.6973 167.2202
485.1794 178.9071
485.6616 189.1010
486.1437 197.9131
486.6258 205.1660
487.1079 210.8401
487.5900 215.5503
488.0721 217.3743
488.5543 215.4998
489.0364 210.8652
489.5185 205.9905
490.0006 200.6948
490.4827 195.8558
490.9648 192.0663
491.4470 189.2656
491.9291 186.5396
492.4112 183.8032
492.8933 181.4944
493.3754 180.1376
493.8575 179.5582
494.3397 179.3602
494.8218 179.7348
495.3039 179.9949
495.7860 179.5896
496.2681 178.3713
496.7502 175.8199
497.2324 170.7123
497.7145 164.7043
498.1966 159.5235
498.6787 155.2156
499.1608 150.3235
499.6429 144.1461
500.1251 136.9510
500.6072 128.6442
501.0893 116.8241
501.5714 107.3294
502.0535 103.0142
502.5356 101.7878
503.0178 98.84363
503.4999 91.77960
503.9820 85.09930
504.4641 79.97833
504.9462 76.45844
505.4283 73.38544
505.9105 70.91040
506.3926 68.72510
506.8747 66.34924
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1301.403 0.4682010
1301.885 0.0000000E+00
