#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:24 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1106 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000539.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_1000539
loop_
_publ_author_name
'Merlino S'
'Pasero M'
'Bellezza M'
'Pushcharovsky D Y'
'Gobetchia E R'
'Zubkova N V'
'Pekov I V'
_publ_section_title
;
 The crystal structure of calcium catapleiite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1037
_journal_page_last               1045
_journal_paper_doi               10.2113/gscanmin.42.4.1037
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        R060208
_chemical_formula_sum            'Ca H4 O11 Si3 Zr'
_chemical_name_mineral           Catapleiite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2n 2b'
_symmetry_space_group_name_H-M   'P b n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.378
_cell_length_b                   12.779
_cell_length_c                   10.096
_cell_volume                     951.886
_cod_original_formula_sum        'Ca Zr Si3 O11 H4'
_cod_database_code               9004867
_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            R060208.rod
_rod_data_source.block           3500000
_rod_database.code               1000539
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 9004867 COD http://www.crystallography.net/cod/9004867.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
144.8600 0.0000000E+00
145.3421 0.1177980
145.8242 0.3089750
146.3063 1.208008
146.7884 2.438629
147.2706 3.789810
147.7527 5.029785
148.2348 6.038223
148.7169 6.957275
149.1990 8.071518
149.6811 9.315109
150.1633 10.78011
150.6454 12.62854
151.1275 14.75882
151.6096 16.84238
152.0917 18.79691
152.5738 20.53947
153.0560 21.97647
153.5381 22.99489
154.0202 24.06100
154.5023 25.69257
154.9844 27.92397
155.4665 29.93676
155.9487 31.12586
156.4308 32.12188
156.9129 33.43506
157.3950 35.20479
157.8771 37.12064
158.3592 38.72106
158.8414 39.91438
159.3235 40.93864
159.8056 41.72066
160.2877 42.43726
160.7698 43.36313
161.2519 44.64803
161.7341 46.04904
162.2162 46.86145
162.6983 46.88447
163.1804 46.48692
163.6625 45.65113
164.1446 44.49724
164.6268 43.07784
165.1089 41.49344
165.5910 39.98031
166.0731 39.04830
166.5552 38.65253
167.0373 38.50652
167.5195 38.31396
168.0016 37.97868
168.4837 37.63074
168.9658 36.97239
169.4479 35.98848
169.9300 34.90704
170.4122 33.51062
170.8943 32.17227
171.3764 31.14916
171.8585 30.37424
172.3406 29.44821
172.8227 27.81431
173.3049 25.54746
173.7870 23.62781
174.2691 22.34695
174.7512 21.26988
175.2333 20.00298
175.7154 18.52119
176.1976 17.09315
176.6797 15.95089
177.1618 14.99650
177.6439 14.03314
178.1260 12.99160
178.6081 11.92815
179.0903 10.89354
179.5724 9.890572
180.0545 8.927017
180.5366 8.037323
181.0187 7.196480
181.5008 6.330025
181.9830 5.272507
182.4651 4.177719
182.9472 3.465515
183.4293 3.387787
183.9114 3.296249
184.3935 2.956436
184.8757 2.414116
185.3578 1.739220
185.8399 0.9268650
186.3220 1.2878000E-02
186.8041 0.6222230
187.2862 0.6953660
187.7684 0.7677380
188.2505 1.092857
188.7326 1.549606
189.2147 1.873661
189.6968 1.825603
190.1789 1.385578
190.6611 1.195831
191.1432 1.560429
191.6253 1.894527
192.1074 1.972019
192.5895 1.838020
193.0716 1.650936
193.5538 1.534328
194.0359 1.495934
194.5180 1.476669
195.0001 1.539886
195.4822 1.575363
195.9643 1.531010
196.4465 1.399586
196.9286 1.169170
197.4107 0.7987400
197.8928 0.2620770
198.3749 7.5770997E-02
198.8570 7.6180004E-02
199.3392 2.0220000E-03
199.8213 7.8280000E-03
200.3034 6.6955999E-02
200.7855 0.2406770
201.2676 0.5658910
201.7497 1.045876
202.2319 1.403385
202.7140 1.882320
203.1961 2.259064
203.6782 2.536762
204.1603 2.700569
204.6424 2.944473
205.1246 3.545967
205.6067 4.411785
206.0888 5.101200
206.5709 5.369732
207.0530 5.475830
207.5351 5.795406
208.0173 6.401447
208.4994 7.037933
208.9815 7.500256
209.4636 7.841488
209.9457 8.156528
210.4278 8.485008
210.9100 8.812321
211.3921 9.076756
211.8742 9.210140
212.3563 9.430870
212.8384 9.943218
213.3205 10.61629
213.8027 11.21726
214.2848 11.58262
214.7669 11.78577
215.2490 12.13817
215.7311 12.91003
216.2132 13.38471
216.6953 13.01365
217.1775 12.20787
217.6596 11.70373
218.1417 12.07718
218.6238 13.11914
219.1059 13.56208
219.5880 12.90043
220.0702 12.21620
220.5523 11.77631
221.0344 11.54383
221.5165 11.45259
221.9986 11.49619
222.4807 11.64331
222.9629 11.58907
223.4450 10.94715
223.9271 10.51122
224.4092 10.58471
224.8913 10.96296
225.3734 11.30135
225.8556 11.37185
226.3377 11.19566
226.8198 11.00329
227.3019 10.69755
227.7840 10.48290
228.2661 10.47155
228.7483 10.57972
229.2304 10.64860
229.7125 10.56450
230.1946 10.35509
230.6767 10.33464
231.1588 10.75557
231.6410 11.07513
232.1231 11.08845
232.6052 10.90505
233.0873 10.74226
233.5694 10.73026
234.0515 10.84835
234.5337 10.97110
235.0158 11.14418
235.4979 11.27338
235.9800 11.24595
236.4621 11.15148
236.9442 11.22163
237.4264 11.63220
237.9085 12.25425
238.3906 12.48334
238.8727 11.97918
239.3548 11.54038
239.8369 11.49657
240.3191 11.72542
240.8012 11.93730
241.2833 12.00208
241.7654 11.95929
242.2475 11.93243
242.7296 11.95878
243.2118 11.92673
243.6939 11.70374
244.1760 11.34356
244.6581 11.10954
245.1402 11.23724
245.6223 11.47082
246.1045 11.27164
246.5866 10.52367
247.0687 9.702465
247.5508 9.073872
248.0329 8.615276
248.5150 8.118565
248.9972 7.428879
249.4793 6.710854
249.9614 6.202282
250.4435 5.924801
250.9256 5.764629
251.4077 5.682205
251.8899 5.661751
252.3720 5.667088
252.8541 5.722366
253.3362 5.744324
253.8183 5.634792
254.3004 5.401005
254.7826 5.182564
255.2647 5.092373
255.7468 5.115295
256.2289 5.092972
256.7110 4.903034
257.1931 4.742344
257.6753 4.820328
258.1574 5.103939
258.6395 5.349686
259.1216 5.318642
259.6037 5.084320
260.0858 5.080597
260.5680 5.519875
261.0501 5.954903
261.5322 6.077660
262.0143 5.962448
262.4964 5.843220
262.9785 5.905033
263.4607 6.108688
263.9428 6.208176
264.4249 6.166866
264.9070 6.051075
265.3891 5.826153
265.8712 5.564602
266.3534 5.419266
266.8355 5.537018
267.3176 5.835163
267.7997 5.948788
268.2818 5.753601
268.7639 5.554005
269.2461 5.360340
269.7282 5.252003
270.2103 5.384899
270.6924 5.911808
271.1745 6.658875
271.6566 7.024353
272.1388 6.776432
272.6209 6.513031
273.1030 6.347961
273.5851 6.277206
274.0672 6.300419
274.5493 6.417099
275.0315 6.606956
275.5136 6.837887
275.9957 7.174713
276.4778 7.440666
276.9599 7.564312
277.4420 7.629230
277.9242 7.673149
278.4063 7.713707
278.8884 7.836815
279.3705 8.237873
279.8526 9.101219
280.3347 9.852959
280.8169 10.45301
281.2990 10.92743
281.7811 11.21006
282.2632 11.31921
282.7453 11.45200
283.2274 11.93338
283.7096 12.96309
284.1917 13.84183
284.6738 14.45892
285.1559 15.01814
285.6380 15.54995
286.1201 16.10852
286.6023 16.84081
287.0844 17.98582
287.5665 19.73267
288.0486 21.12618
288.5307 21.73869
289.0128 22.41495
289.4950 23.57387
289.9771 25.15893
290.4592 26.83561
290.9413 28.31101
291.4234 29.57397
291.9055 30.84970
292.3877 32.26622
292.8698 33.59836
293.3519 34.76419
293.8340 35.77586
294.3161 36.67398
294.7982 37.48441
295.2804 38.22163
295.7625 38.94052
296.2446 39.77464
296.7267 40.41687
297.2088 40.79059
297.6909 40.95073
298.1731 40.96973
298.6552 40.88002
299.1373 40.65748
299.6194 40.25134
300.1015 39.53220
300.5836 38.80412
301.0658 38.17257
301.5479 37.51685
302.0300 36.69205
302.5121 35.64620
302.9942 34.45307
303.4763 33.22207
303.9585 31.67471
304.4406 30.55645
304.9227 30.17083
305.4048 29.99814
305.8869 29.60526
306.3690 28.90179
306.8512 28.10807
307.3333 27.53036
307.8154 27.24640
308.2975 26.99831
308.7796 26.74377
309.2617 26.55049
309.7439 26.51515
310.2260 26.60601
310.7081 26.67531
311.1902 26.57190
311.6723 26.26891
312.1544 25.97313
312.6366 25.79726
313.1187 25.51907
313.6008 24.94160
314.0829 24.17818
314.5650 23.51530
315.0471 23.18133
315.5293 23.14150
316.0114 22.92383
316.4935 22.38884
316.9756 21.82734
317.4577 21.27644
317.9398 20.74139
318.4220 20.22009
318.9041 19.70999
319.3862 19.21552
319.8683 18.74704
320.3504 18.25296
320.8326 17.86772
321.3147 17.69785
321.7968 17.58991
322.2789 17.36760
322.7610 16.98240
323.2431 16.55168
323.7253 16.29222
324.2074 16.36900
324.6895 16.29290
325.1716 15.99545
325.6537 15.61993
326.1358 15.22673
326.6180 14.84308
327.1001 14.50374
327.5822 14.26195
328.0643 14.16300
328.5464 13.92773
329.0285 13.46401
329.5107 12.96841
329.9928 12.54362
330.4749 12.15844
330.9570 11.71803
331.4391 11.14612
331.9212 10.45189
332.4034 9.772133
332.8855 9.035984
333.3676 8.389622
333.8497 7.928886
334.3318 7.560806
334.8139 7.162403
335.2961 6.675701
335.7782 6.116158
336.2603 5.534630
336.7424 4.838333
337.2245 4.265137
337.7066 3.892250
338.1888 3.601330
338.6708 3.287537
339.1530 2.921993
339.6351 2.556313
340.1172 2.287285
340.5993 2.212769
341.0814 1.981300
341.5635 1.451042
342.0457 0.9051930
342.5278 0.4741550
343.0099 0.1744610
343.4920 2.2980001E-02
343.9741 0.1197470
344.4562 0.1045460
344.9384 0.2004780
345.4205 0.5183640
345.9026 0.8476030
346.3847 1.217152
346.8668 1.550453
347.3489 1.709454
347.8311 1.589970
348.3132 1.270863
348.7953 1.063057
349.2774 0.9720420
349.7595 0.9987450
350.2416 1.266453
350.7238 1.576191
351.2059 1.712761
351.6880 1.605160
352.1701 1.381519
352.6522 1.262501
353.1343 1.304218
353.6165 1.277451
354.0986 1.054878
354.5807 0.8384280
355.0628 0.7984310
355.5449 0.9153330
356.0270 0.9896050
356.5092 0.7908210
356.9913 0.3078040
357.4734 8.6815000E-02
357.9555 0.3661310
358.4376 0.5750920
358.9197 0.6419030
359.4019 0.6588670
359.8840 0.8194620
360.3661 1.290279
360.8482 1.943146
361.3303 2.362053
361.8124 2.396137
362.2946 2.527447
362.7767 3.044956
363.2588 3.682339
363.7409 4.168312
364.2230 4.418602
364.7051 4.538280
365.1873 4.601925
365.6694 4.585434
366.1515 4.748375
366.6336 5.341782
367.1157 5.982067
367.5978 6.361511
368.0800 6.483097
368.5621 6.593285
369.0442 6.897423
369.5263 7.349293
370.0084 7.740543
370.4905 8.088589
370.9727 8.306080
371.4548 8.263836
371.9369 8.057308
372.4190 7.895145
372.9011 7.852371
373.3832 7.899452
373.8654 8.021084
374.3475 8.228916
374.8296 8.412823
375.3117 8.555187
375.7938 8.617012
376.2759 8.536751
376.7581 8.274914
377.2402 7.957588
377.7223 7.582439
378.2044 7.201420
378.6865 7.071220
379.1686 7.341167
379.6508 7.756123
380.1329 8.024689
380.6150 8.156784
381.0971 8.183464
381.5792 7.950432
382.0613 7.684044
382.5435 7.842194
383.0256 8.505238
383.5077 8.969990
383.9898 8.517601
384.4719 7.306335
384.9540 6.598782
385.4362 6.900997
385.9183 7.292126
386.4004 7.149876
386.8825 6.613895
387.3646 6.182392
387.8467 6.100620
388.3289 6.250977
388.8110 6.347794
389.2931 6.392399
389.7752 6.397705
390.2573 6.345554
390.7394 6.264626
391.2216 6.180443
391.7037 6.100346
392.1858 6.040947
392.6679 6.036919
393.1500 6.118603
393.6321 6.071861
394.1143 5.749836
394.5964 5.443100
395.0785 5.288792
395.5606 5.287670
396.0427 5.420322
396.5248 5.691998
397.0070 6.060627
397.4891 6.306248
397.9712 6.375088
398.4533 6.377495
398.9354 6.185371
399.4175 5.995846
399.8997 6.054836
400.3818 6.424942
400.8639 6.924904
401.3460 7.265335
401.8281 7.329128
402.3102 7.565052
402.7924 8.141872
403.2745 8.697628
403.7566 9.032669
404.2387 9.179321
404.7208 9.281548
405.2029 9.431259
405.6851 9.660862
406.1672 10.11667
406.6493 11.01246
407.1314 11.80308
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408.0956 12.41938
408.5778 13.01557
409.0599 14.10781
409.5420 15.44019
410.0241 16.62372
410.5062 17.59982
410.9883 18.66689
411.4705 19.83849
411.9526 21.16354
412.4347 22.69435
412.9168 24.39455
413.3989 26.15441
413.8810 27.75288
414.3632 29.35230
414.8453 31.64092
415.3274 34.93409
415.8095 38.09587
416.2916 40.24705
416.7737 41.98076
417.2559 44.01776
417.7380 46.44524
418.2201 49.40940
418.7022 53.27169
419.1843 57.94352
419.6664 62.54754
420.1486 66.66556
420.6307 70.80817
421.1128 75.54494
421.5949 80.88240
422.0770 86.57594
422.5591 92.35493
423.0413 98.51234
423.5234 105.7077
424.0055 113.9862
424.4876 122.3684
424.9697 130.0484
425.4518 137.1589
425.9340 144.6576
426.4161 153.1457
426.8982 161.3438
427.3803 168.9427
427.8624 175.8337
428.3445 181.7513
428.8267 186.6163
429.3088 190.3725
429.7909 192.9578
430.2730 194.3246
430.7551 194.3661
431.2372 193.1684
431.7194 190.5751
432.2015 186.1522
432.6836 180.1091
433.1657 173.1967
433.6478 166.0048
434.1299 158.5402
434.6121 150.6876
435.0942 141.7064
435.5763 133.2390
436.0584 125.6684
436.5405 118.6505
437.0226 111.7622
437.5048 104.8961
437.9869 98.19549
438.4690 91.80579
438.9511 85.59753
439.4332 80.07956
439.9153 75.67420
440.3975 71.58720
440.8796 67.46878
441.3617 63.37731
441.8438 59.57232
442.3259 56.26259
442.8080 53.31341
443.2902 50.49165
443.7723 47.85329
444.2544 45.28315
444.7365 42.55734
445.2186 39.93053
445.7007 37.69881
446.1829 35.93226
446.6650 34.44992
447.1471 33.27133
447.6292 32.30965
448.1113 30.99129
448.5934 29.03526
449.0756 27.11105
449.5577 25.88761
450.0398 25.16689
450.5219 24.38583
451.0040 23.27853
451.4861 22.13551
451.9683 21.32830
452.4504 20.79312
452.9325 20.06474
453.4146 18.85075
453.8967 17.42792
454.3788 16.42168
454.8610 15.91207
455.3431 15.45356
455.8252 14.95857
456.3073 14.45918
456.7894 14.04302
457.2715 13.69959
457.7537 13.21318
458.2358 12.32746
458.7179 11.04066
459.2000 10.28084
459.6821 10.51900
460.1642 10.64913
460.6464 10.30363
461.1285 9.684383
461.6106 9.039951
462.0927 8.472843
462.5748 8.032936
463.0569 7.850613
463.5391 8.127827
464.0212 8.111523
464.5033 7.573753
464.9854 6.975780
465.4675 6.494114
465.9496 6.131332
466.4318 5.845478
466.9139 5.633991
467.3960 5.448868
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