#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:28:06 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1118 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000548.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000548
loop_
_publ_author_name
'Mellini, M.'
'Merlino, S.'
_publ_section_title
;
 Caysichite: A double crankshaft chain structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              81
_journal_page_last               88
_journal_volume                  16
_journal_year                    1978
_chemical_compound_source        R080143
_chemical_formula_sum            'C3 H8.5 Ca1.5 O23 Si4 Y2.5'
_chemical_name_mineral           Caysichite-(Y)
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.27
_cell_length_b                   13.91
_cell_length_c                   9.73
_cell_volume                     1796.019
_exptl_crystal_density_diffrn    2.986
_cod_original_formula_sum        'Y2.5 Ca1.5 Si4 O23 C3 H8.5'
_cod_database_code               9004127
_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 helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_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            R080143.rod
_rod_data_source.block           3500000
_rod_database.code               1000548
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 9004127 COD http://www.crystallography.net/cod/9004127.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
160.7975 0.0000000E+00
161.2796 0.5458670
161.7617 1.003480
162.2438 0.3388020
162.7259 0.3064840
163.2081 0.1590500
163.6902 1.153514
164.1723 2.624567
164.6544 4.536807
165.1365 6.507955
165.6186 8.160061
166.1008 9.417991
166.5829 10.54461
167.0650 11.20523
167.5471 11.96095
168.0292 13.25633
168.5113 15.17777
168.9935 17.33513
169.4756 19.06860
169.9577 20.16515
170.4398 21.19114
170.9219 22.04201
171.4040 22.91928
171.8862 24.08984
172.3683 25.63068
172.8504 27.27117
173.3325 28.37683
173.8146 28.45125
174.2967 28.50023
174.7789 28.76289
175.2610 28.95106
175.7431 28.61983
176.2252 27.55145
176.7073 26.09021
177.1894 25.41581
177.6716 25.86452
178.1537 26.53275
178.6358 27.29223
179.1179 28.12648
179.6000 29.04838
180.0821 30.10699
180.5643 31.19988
181.0464 32.00516
181.5285 32.31656
182.0106 32.69009
182.4927 33.48399
182.9749 34.60424
183.4570 35.61127
183.9391 36.23016
184.4212 36.64325
184.9033 37.26192
185.3854 38.19457
185.8676 39.16612
186.3497 39.96187
186.8318 40.57873
187.3139 41.13528
187.7960 41.88797
188.2781 42.50703
188.7603 42.58537
189.2424 41.91753
189.7245 40.99880
190.2066 40.63797
190.6887 41.41696
191.1708 41.97134
191.6530 41.41291
192.1351 40.54937
192.6172 40.26782
193.0993 40.97161
193.5814 41.75063
194.0635 41.76416
194.5457 40.71606
195.0278 39.75005
195.5099 38.91378
195.9920 38.22774
196.4741 37.77620
196.9562 37.75093
197.4384 37.87128
197.9205 37.47715
198.4026 36.34349
198.8847 35.21819
199.3668 34.25092
199.8489 33.33362
200.3311 32.35728
200.8132 31.27494
201.2953 30.09875
201.7774 28.86101
202.2595 27.02780
202.7416 25.69933
203.2238 25.36040
203.7059 25.51513
204.1880 25.43684
204.6701 24.73201
205.1522 23.57951
205.6344 22.76994
206.1165 22.70801
206.5986 22.48977
207.0807 21.82262
207.5628 20.87295
208.0449 19.96204
208.5271 19.27914
209.0092 18.74317
209.4913 18.02011
209.9734 16.98632
210.4555 15.97634
210.9376 14.96258
211.4198 14.03115
211.9019 13.54344
212.3840 13.95035
212.8661 14.68366
213.3482 14.16119
213.8303 11.67422
214.3125 9.209260
214.7946 8.085235
215.2767 8.056580
215.7588 7.805325
216.2409 6.612391
216.7230 4.899082
217.2052 3.503382
217.6873 2.537115
218.1694 1.719892
218.6515 0.9764960
219.1336 0.2138200
219.6157 0.5639430
220.0979 1.467901
220.5800 1.853066
221.0621 1.291902
221.5442 1.045309
222.0263 0.9698260
222.5084 1.056817
222.9906 1.346939
223.4727 1.295930
223.9548 0.2039750
224.4369 0.9737220
224.9190 1.487723
225.4011 1.189006
225.8833 0.5418190
226.3654 1.9066000E-02
226.8475 0.4003750
227.3296 0.5894780
227.8117 0.1799520
228.2938 0.2532410
228.7760 0.3380270
229.2581 3.4230000E-03
229.7402 0.5585040
230.2223 1.142083
230.7044 1.807510
231.1866 1.304175
231.6687 1.099052
232.1508 0.9817260
232.6329 0.8514790
233.1150 0.6754030
233.5971 0.4314720
234.0793 7.7243999E-02
234.5614 0.4409900
235.0435 0.9420210
235.5256 1.415718
236.0077 1.877372
236.4898 2.327111
236.9720 2.769631
237.4541 3.222185
237.9362 3.719549
238.4183 4.323845
238.9004 4.813235
239.3825 5.207907
239.8647 5.497630
240.3468 5.646482
240.8289 5.664122
241.3110 5.615215
241.7931 5.555216
242.2752 5.412846
242.7574 5.508981
243.2395 6.050343
243.7216 6.637099
244.2037 6.992322
244.6858 7.096941
245.1679 7.135509
245.6501 7.309838
246.1322 7.655117
246.6143 8.023137
247.0964 8.501024
247.5785 8.934311
248.0606 9.160078
248.5428 9.192726
249.0249 9.245856
249.5070 9.552170
249.9891 10.17134
250.4712 10.59237
250.9533 10.82716
251.4355 10.87262
251.9176 10.66156
252.3997 10.21812
252.8818 9.704889
253.3639 9.230067
253.8460 8.806007
254.3282 8.527937
254.8103 8.556305
255.2924 8.601337
255.7745 8.402548
256.2566 7.984233
256.7387 7.660955
257.2209 7.712645
257.7030 8.069734
258.1851 8.201284
258.6672 7.915227
259.1493 7.559644
259.6314 7.329120
260.1136 7.226231
260.5957 7.253444
261.0778 7.443377
261.5599 7.767662
262.0420 8.097387
262.5241 8.467998
263.0063 8.800508
263.4884 9.002584
263.9705 9.091848
264.4526 9.242313
264.9347 9.633867
265.4168 10.06319
265.8990 10.14565
266.3811 9.728575
266.8632 9.295366
267.3453 9.209239
267.8275 9.432233
268.3096 9.683431
268.7917 9.952554
269.2738 10.11622
269.7559 9.946747
270.2380 9.345181
270.7202 8.945770
271.2023 9.394437
271.6844 10.54110
272.1665 11.39786
272.6486 11.73346
273.1307 11.61942
273.6129 11.03389
274.0950 9.990789
274.5771 9.176835
275.0592 9.078822
275.5413 9.623424
276.0234 10.14590
276.5056 10.60961
276.9877 10.95352
277.4698 11.08986
277.9519 11.01087
278.4340 10.84851
278.9161 10.66689
279.3983 10.50524
279.8804 10.56913
280.3625 11.06386
280.8446 11.48137
281.3267 11.47342
281.8088 11.16224
282.2910 10.75126
282.7731 10.43077
283.2552 10.21169
283.7373 9.961860
284.2194 9.636267
284.7015 9.334602
285.1837 9.082890
285.6658 8.885036
286.1479 8.744359
286.6300 8.704516
287.1121 8.768703
287.5942 8.885199
288.0764 9.025484
288.5585 9.245758
289.0406 9.774022
289.5227 10.37375
290.0048 10.79993
290.4869 10.95176
290.9691 10.99240
291.4512 11.22841
291.9333 11.75684
292.4154 12.20079
292.8975 12.43051
293.3796 12.53328
293.8618 12.50003
294.3439 12.32865
294.8260 12.20307
295.3081 12.37063
295.7902 12.87011
296.2723 13.47527
296.7545 14.50731
297.2366 15.37576
297.7187 15.57010
298.2008 15.11597
298.6829 14.61530
299.1650 14.73975
299.6472 15.56425
300.1293 16.29585
300.6114 16.86083
301.0935 17.34918
301.5756 17.78168
302.0577 18.16200
302.5399 18.50245
303.0220 18.80257
303.5041 19.06465
303.9862 19.35239
304.4683 19.91055
304.9504 20.18548
305.4326 19.75043
305.9147 18.92402
306.3968 18.30293
306.8789 18.29426
307.3610 18.74382
307.8431 18.99758
308.3253 19.04254
308.8074 18.87939
309.2895 18.44327
309.7716 17.85525
310.2537 17.22461
310.7358 16.57780
311.2180 15.99940
311.7001 15.76740
312.1822 16.23471
312.6643 16.24093
313.1464 15.18950
313.6285 13.86609
314.1107 12.91641
314.5928 12.51187
315.0749 12.31730
315.5570 11.87527
316.0392 11.14522
316.5213 10.30409
317.0034 9.072718
317.4855 7.956757
317.9676 7.309201
318.4497 7.118608
318.9319 7.067544
319.4140 6.880996
319.8961 6.560850
320.3782 6.092553
320.8603 5.175252
321.3424 4.397995
321.8246 4.198129
322.3067 4.342310
322.7888 4.219598
323.2709 3.264312
323.7530 1.636344
324.2351 0.5787550
324.7173 0.4327150
325.1994 0.4205310
325.6815 0.3450900
326.1636 0.2226630
326.6457 8.2998998E-02
327.1278 6.0755000E-02
327.6100 0.2120710
328.0921 0.3915470
328.5742 0.6491500
329.0563 0.8168040
329.5384 0.7891630
330.0205 0.7011170
330.5027 0.6219150
330.9848 0.5742100
331.4669 0.6581610
331.9490 0.8404250
332.4311 0.1710270
332.9132 0.8179110
333.3954 0.5708180
333.8775 0.2020470
334.3596 0.1532700
334.8417 0.4305910
335.3238 0.7221520
335.8059 0.7086080
336.2881 0.3844780
336.7702 0.1428550
337.2523 8.5644998E-02
337.7344 4.2220000E-03
338.2165 0.1991210
338.6986 0.5000120
339.1808 0.8421350
339.6629 0.7340700
340.1450 0.3427540
340.6271 6.2751003E-02
341.1092 9.5191002E-02
341.5913 0.1525590
342.0735 1.6337000E-02
342.5556 0.1682100
343.0377 0.1975150
343.5198 3.7950002E-02
344.0019 0.3554020
344.4840 0.3593980
344.9662 0.1042940
345.4483 0.2012750
345.9304 0.8171480
346.4125 2.017878
346.8946 2.731983
347.3767 2.855929
347.8589 2.765014
348.3410 2.726939
348.8231 2.744963
349.3052 2.987679
349.7873 3.728036
350.2694 4.413683
350.7516 4.531492
351.2337 4.223184
351.7158 4.097923
352.1979 4.719332
352.6800 5.819462
353.1621 6.459498
353.6443 6.436068
354.1264 6.382285
354.6085 6.647528
355.0906 7.130655
355.5727 7.705376
356.0548 8.378017
356.5370 9.068182
357.0191 9.584463
357.5012 9.885170
357.9833 10.45785
358.4654 11.80180
358.9475 13.34822
359.4297 14.38205
359.9118 14.76779
360.3939 15.01119
360.8760 15.43265
361.3581 16.01508
361.8402 16.67702
362.3224 17.37660
362.8045 18.18769
363.2866 19.24255
363.7687 20.50982
364.2508 21.71558
364.7329 22.77077
365.2151 23.69459
365.6972 24.46292
366.1793 25.03977
366.6614 25.68968
367.1436 26.66019
367.6257 27.87039
368.1078 29.06270
368.5899 30.26785
369.0720 31.40108
369.5541 32.27996
370.0363 32.96395
370.5184 33.88459
371.0005 35.38367
371.4826 37.11342
371.9647 38.25286
372.4468 38.55498
372.9290 38.95591
373.4111 39.89536
373.8932 41.16382
374.3753 42.38389
374.8574 43.46110
375.3395 44.44939
375.8217 45.42551
376.3038 46.40474
376.7859 47.19764
377.2680 47.59407
377.7501 47.92638
378.2322 48.52318
378.7144 49.37537
379.1965 50.20713
379.6786 50.81987
380.1607 51.22379
380.6428 51.61148
381.1249 52.15990
381.6071 52.49408
382.0892 52.37289
382.5713 51.96373
383.0534 51.61830
383.5355 51.48563
384.0176 51.44507
384.4998 51.25843
384.9819 50.58277
385.4640 50.17426
385.9461 50.31824
386.4282 50.54800
386.9103 50.54804
387.3925 50.26421
387.8746 49.81724
388.3567 49.35106
388.8388 48.81965
389.3209 48.08524
389.8030 46.85759
390.2852 45.72491
390.7673 44.97102
391.2494 44.47379
391.7315 43.97004
392.2136 43.24854
392.6957 42.35605
393.1779 41.61495
393.6600 41.25401
394.1421 40.69986
394.6242 39.66795
395.1063 38.54956
395.5884 37.74470
396.0706 37.34168
396.5527 37.11163
397.0348 36.80469
397.5169 36.49714
397.9990 35.82879
398.4811 34.23458
398.9633 32.79978
399.4454 32.07270
399.9275 31.87089
400.4096 31.66109
400.8917 31.12128
401.3738 30.31281
401.8560 29.34467
402.3381 27.94383
402.8202 26.91191
403.3023 26.77018
403.7844 26.96498
404.2665 26.91814
404.7487 26.46540
405.2308 25.75205
405.7129 24.87066
406.1950 23.79807
406.6771 22.89775
407.1592 22.34782
407.6414 21.88438
408.1235 21.28741
408.6056 20.58645
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410.0519 19.21582
410.5341 19.11275
411.0162 19.30748
411.4983 19.29081
411.9804 18.51406
412.4625 17.37233
412.9446 16.54362
413.4268 16.27031
413.9089 16.09903
414.3910 15.62829
414.8731 14.93107
415.3553 14.36406
415.8374 14.05611
416.3195 13.90159
416.8016 13.77641
417.2837 13.68557
417.7658 13.55927
418.2480 13.45554
418.7301 13.26695
419.2122 12.81255
419.6943 12.08610
420.1764 11.32919
420.6585 10.72871
421.1407 10.27336
421.6228 9.813769
422.1049 9.286048
422.5870 8.817166
423.0691 8.494182
423.5512 8.258147
424.0334 8.011499
424.5155 7.719202
424.9976 7.376611
425.4797 6.983300
425.9618 6.583898
426.4439 6.022191
426.9261 5.068366
427.4082 4.133606
427.8903 3.468430
428.3724 3.100508
428.8545 3.000103
429.3366 3.199410
429.8188 3.666981
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430.7830 2.637364
431.2651 1.819567
431.7472 1.581225
432.2293 1.635165
432.7115 1.627175
433.1936 1.426403
433.6757 1.175032
434.1578 1.148656
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435.1220 1.584798
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439.9432 0.4359690
440.4253 0.5785050
440.9074 0.4141690
441.3896 3.3171002E-02
441.8717 0.5772090
442.3538 4.8969999E-02
442.8359 0.1199760
443.3180 0.5032630
443.8001 0.3133730
444.2823 0.3271790
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445.2465 8.3852999E-02
445.7286 0.5227610
446.2107 0.1215220
446.6928 0.7444840
447.1750 1.086378
447.6571 0.6662020
448.1392 0.4241310
448.6213 0.2495570
449.1034 0.6045750
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452.4782 0.4420000
452.9604 0.3530240
453.4425 0.3572470
453.9246 0.4306370
454.4067 0.4861880
454.8888 0.1929280
455.3709 0.4864360
455.8531 1.041767
456.3352 1.149320
456.8173 1.035389
457.2994 1.159531
457.7815 1.737562
458.2636 2.442245
458.7458 2.504771
459.2279 1.310220
459.7100 0.7748900
460.1921 1.343201
460.6742 2.165244
461.1563 2.908255
461.6385 3.471896
462.1206 3.739497
462.6027 3.489645
463.0848 2.895605
463.5669 2.922388
464.0491 3.901133
464.5312 4.831732
465.0133 5.363601
465.4954 5.687045
465.9775 5.957196
466.4597 6.203927
466.9418 6.474642
467.4239 6.808779
467.9060 7.205059
468.3881 7.669429
468.8702 8.235931
469.3524 8.809205
469.8345 9.286697
470.3166 9.703633
470.7987 10.15709
471.2808 10.78012
471.7629 11.36687
472.2451 11.60066
472.7272 11.58076
473.2093 11.84807
473.6914 12.69097
474.1735 13.82457
474.6556 14.70346
475.1378 15.27382
475.6199 15.82632
476.1020 16.28468
476.5841 16.81879
477.0662 17.68890
477.5483 18.83907
478.0305 19.91708
478.5126 20.66234
478.9947 21.08666
479.4768 21.51534
479.9589 21.67228
480.4410 22.14000
480.9232 23.21832
481.4053 24.54865
481.8874 25.87482
482.3695 27.06278
482.8516 27.98667
483.3337 28.41674
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