#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:53:53 +0300 (Thu, 07 Jun 2018) $
#$Revision: 999 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000456.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_1000456
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 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            R060208.rod
_rod_data_source.block           3500000
_rod_database.code               1000456
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
145.1109 0.0000000E+00
145.5931 4.6390002E-03
146.0752 0.1776580
146.5573 0.5528560
147.0394 1.733887
147.5215 3.532898
148.0036 5.880554
148.4858 8.755020
148.9679 12.06975
149.4500 15.90970
149.9321 20.08804
150.4142 24.28069
150.8963 27.87752
151.3785 32.12093
151.8606 37.45337
152.3427 44.64645
152.8248 51.20584
153.3069 56.62801
153.7890 61.42133
154.2712 65.79053
154.7533 69.41153
155.2354 72.69615
155.7175 75.38007
156.1996 77.17905
156.6817 78.93456
157.1639 80.95010
157.6460 82.98532
158.1281 84.51361
158.6102 85.18491
159.0923 85.45009
159.5744 85.50589
160.0566 85.33601
160.5387 85.05051
161.0208 85.00719
161.5029 84.95280
161.9850 84.12085
162.4671 81.72888
162.9493 78.90372
163.4314 76.37199
163.9135 74.54651
164.3956 72.82300
164.8777 70.87416
165.3598 68.70404
165.8420 66.57246
166.3241 64.73752
166.8062 63.03362
167.2883 61.18211
167.7704 58.54095
168.2525 56.25289
168.7346 55.00623
169.2168 54.48402
169.6989 54.03162
170.1810 52.81709
170.6631 51.04408
171.1452 49.15220
171.6273 47.37663
172.1095 45.59637
172.5916 43.66876
173.0737 41.60890
173.5558 39.54460
174.0379 37.43907
174.5201 35.35565
175.0022 33.31415
175.4843 31.19806
175.9664 29.08863
176.4485 27.20585
176.9306 25.55095
177.4128 23.96849
177.8949 22.33408
178.3770 20.67485
178.8591 19.01496
179.3412 17.25430
179.8233 15.52618
180.3055 14.10737
180.7876 13.00301
181.2697 11.93733
181.7518 10.55554
182.2339 8.971504
182.7160 7.477135
183.1982 6.149582
183.6803 5.007027
184.1624 4.190178
184.6445 3.751686
185.1266 3.403061
185.6087 2.838760
186.0909 2.100105
186.5730 1.397842
187.0551 0.7778700
187.5372 0.2468640
188.0193 0.2102050
188.5014 0.5926510
188.9836 0.9169010
189.4657 1.225616
189.9478 1.519188
190.4299 1.802826
190.9120 2.122513
191.3941 2.448387
191.8763 2.518196
192.3584 2.248772
192.8405 1.913834
193.3226 1.964851
193.8047 2.404472
194.2868 2.782097
194.7690 2.853981
195.2511 2.635834
195.7332 2.403374
196.2153 2.155098
196.6974 1.903198
197.1795 1.706688
197.6617 1.574387
198.1438 1.428490
198.6259 1.244774
199.1080 1.015968
199.5901 0.7674030
200.0722 0.4972310
200.5544 0.2313390
201.0365 6.4827003E-02
201.5186 3.0387999E-02
202.0007 0.1438900
202.4828 0.7190630
202.9649 2.045441
203.4471 2.893723
203.9292 3.117966
204.4113 3.025993
204.8934 3.209045
205.3755 3.699432
205.8576 4.316513
206.3398 5.039543
206.8219 5.914116
207.3040 6.578255
207.7861 6.963837
208.2682 7.192375
208.7503 7.498123
209.2325 7.875328
209.7146 8.353935
210.1967 9.015930
210.6788 9.955154
211.1609 10.62144
211.6430 10.94830
212.1252 11.04082
212.6073 11.11746
213.0894 11.15838
213.5715 11.24624
214.0536 11.44592
214.5357 11.81686
215.0179 12.06584
215.5000 12.15204
215.9821 12.13953
216.4642 12.18194
216.9463 12.32693
217.4284 12.42899
217.9105 12.41331
218.3927 12.24792
218.8748 12.07583
219.3569 11.87130
219.8390 11.67503
220.3211 11.56641
220.8032 11.55850
221.2854 11.61155
221.7675 11.75369
222.2496 12.11695
222.7317 12.12287
223.2138 11.54388
223.6959 10.71994
224.1781 10.42048
224.6602 10.94015
225.1423 11.47147
225.6244 11.68941
226.1065 11.51781
226.5886 11.23554
227.0708 10.71283
227.5529 10.13989
228.0350 9.947136
228.5171 10.38698
228.9992 10.78085
229.4813 10.84895
229.9635 10.46130
230.4456 10.16267
230.9277 9.992638
231.4098 9.897987
231.8919 9.763016
232.3740 9.524895
232.8562 9.353958
233.3383 9.315292
233.8204 9.435646
234.3025 9.619041
234.7846 9.957306
235.2667 10.31019
235.7489 10.38050
236.2310 9.911674
236.7131 9.582253
237.1952 9.681114
237.6773 10.40664
238.1594 10.80273
238.6416 10.70781
239.1237 10.38536
239.6058 10.26442
240.0879 10.45688
240.5700 10.65881
241.0521 10.75047
241.5343 10.66930
242.0164 10.78187
242.4985 11.25502
242.9806 11.81525
243.4627 12.04509
243.9448 11.79246
244.4270 11.44555
244.9091 11.08201
245.3912 10.67921
245.8733 10.36743
246.3554 10.28069
246.8375 10.18620
247.3197 9.735504
247.8018 8.672829
248.2839 7.720165
248.7660 7.101570
249.2481 6.876011
249.7302 6.507599
250.2124 5.878052
250.6945 5.260605
251.1766 4.978371
251.6587 5.262718
252.1408 5.358437
252.6229 5.044525
253.1051 4.297729
253.5872 3.796753
254.0693 3.585899
254.5514 3.566017
255.0335 3.643349
255.5156 3.829674
255.9978 4.077782
256.4799 4.443085
256.9620 4.926605
257.4441 5.140533
257.9262 4.987679
258.4083 4.693764
258.8904 4.430740
259.3726 4.149208
259.8547 4.003815
260.3368 4.075974
260.8189 4.342697
261.3010 4.467415
261.7831 4.321571
262.2653 4.210541
262.7474 4.448128
263.2295 5.257263
263.7116 5.764671
264.1937 5.747261
264.6758 5.324913
265.1580 5.192017
265.6401 5.463394
266.1222 5.801773
266.6043 5.994217
267.0864 6.037766
267.5685 5.928215
268.0507 5.556015
268.5328 5.057472
269.0149 4.982674
269.4970 5.477959
269.9791 6.043655
270.4612 6.387161
270.9434 6.457260
271.4255 6.546883
271.9076 6.706650
272.3897 6.877083
272.8718 6.841888
273.3539 6.496582
273.8361 6.279625
274.3182 6.454414
274.8003 7.065468
275.2824 7.727272
275.7645 8.474548
276.2466 9.201042
276.7288 9.650536
277.2109 9.760735
277.6930 9.892708
278.1751 10.17409
278.6572 10.60347
279.1393 11.26582
279.6215 12.22607
280.1036 13.29871
280.5857 14.15766
281.0678 14.76673
281.5499 15.47152
282.0320 16.48510
282.5142 17.77582
282.9963 18.74152
283.4784 19.30910
283.9605 19.77125
284.4426 20.44137
284.9247 21.31836
285.4069 22.43898
285.8890 23.94390
286.3711 25.71263
286.8532 27.18389
287.3353 28.36724
287.8174 29.45917
288.2996 30.56567
288.7817 31.69623
289.2638 32.99402
289.7459 34.50805
290.2280 36.22146
290.7101 38.23912
291.1923 40.58920
291.6744 42.84268
292.1565 44.60386
292.6386 45.94631
293.1207 47.24049
293.6028 48.56039
294.0850 49.88158
294.5671 51.28603
295.0492 52.75872
295.5313 54.05442
296.0134 54.99977
296.4955 55.61756
296.9777 55.93726
297.4598 55.90845
297.9419 55.68577
298.4240 55.51170
298.9061 55.36494
299.3882 55.11828
299.8704 54.81377
300.3525 54.31689
300.8346 53.30190
301.3167 51.65871
301.7988 49.89491
302.2809 48.52636
302.7631 47.48157
303.2452 46.50186
303.7273 45.48166
304.2094 44.45080
304.6915 43.45542
305.1736 42.48607
305.6558 41.57024
306.1379 40.74143
306.6200 39.98289
307.1021 39.26515
307.5842 38.48431
308.0663 37.78398
308.5485 37.32630
309.0306 37.10832
309.5127 36.95071
309.9948 36.74508
310.4769 36.51636
310.9590 36.30072
311.4412 36.17345
311.9233 36.00104
312.4054 35.64985
312.8875 35.15051
313.3696 34.67416
313.8517 34.46340
314.3339 34.25012
314.8160 33.77750
315.2981 32.82556
315.7802 31.85819
316.2623 31.16711
316.7444 30.65351
317.2266 30.03628
317.7087 29.02661
318.1908 28.00377
318.6729 27.21540
319.1550 26.78165
319.6371 26.35689
320.1193 25.87692
320.6014 25.32641
321.0835 24.67239
321.5656 23.62205
322.0477 22.70491
322.5298 22.19496
323.0120 22.20320
323.4941 22.13529
323.9762 21.79968
324.4583 21.35152
324.9404 20.95898
325.4225 20.69456
325.9047 20.43820
326.3868 20.22903
326.8689 20.07579
327.3510 19.71276
327.8331 18.98222
328.3152 18.12036
328.7974 17.29102
329.2795 16.43395
329.7616 15.68366
330.2437 15.11093
330.7258 14.67987
331.2079 14.17616
331.6901 13.54317
332.1722 12.89211
332.6543 12.28647
333.1364 11.86086
333.6185 11.22749
334.1006 10.27708
334.5828 9.147697
335.0649 8.181244
335.5470 7.383041
336.0291 6.725021
336.5112 6.250961
336.9933 6.028450
337.4755 5.600716
337.9576 4.855827
338.4397 4.042473
338.9218 3.533615
339.4039 3.442703
339.8860 3.259125
340.3681 2.807083
340.8503 2.109489
341.3324 1.510117
341.8145 0.9898680
342.2966 0.6061480
342.7787 0.5211790
343.2608 0.7645110
343.7430 0.6625600
344.2251 5.1879998E-02
344.7072 1.100800
345.1893 1.604469
345.6714 1.531715
346.1535 1.360970
346.6357 1.426262
347.1178 1.692398
347.5999 1.965469
348.0820 2.249992
348.5641 2.476837
349.0462 2.512848
349.5284 2.376709
350.0105 2.209419
350.4926 2.049278
350.9747 1.916328
351.4568 1.887360
351.9389 1.978455
352.4211 2.050842
352.9032 1.926010
353.3853 1.669357
353.8674 1.440865
354.3495 1.381142
354.8316 1.332138
355.3138 1.044838
355.7959 0.5452800
356.2780 0.1144410
356.7601 0.1650700
357.2422 0.3240970
357.7243 4.9911000E-02
358.2065 1.166420
358.6886 2.287964
359.1707 2.291168
359.6528 1.555145
360.1349 1.223541
360.6170 2.304977
361.0992 3.704102
361.5813 4.615013
362.0634 4.768776
362.5455 4.896210
363.0276 5.343475
363.5097 5.934441
363.9919 6.407249
364.4740 6.478966
364.9561 6.602890
365.4382 7.022453
365.9203 7.785599
366.4024 8.385033
366.8846 8.590118
367.3667 8.667000
367.8488 8.831154
368.3309 9.112556
368.8130 9.477608
369.2951 10.05283
369.7773 10.77465
370.2594 11.19405
370.7415 11.07150
371.2236 10.87380
371.7057 10.80242
372.1878 10.86569
372.6700 11.05547
373.1521 11.47684
373.6342 11.97782
374.1163 12.24606
374.5984 12.16971
375.0805 12.07504
375.5627 12.08890
376.0448 12.23141
376.5269 12.21657
377.0090 12.00724
377.4911 11.70404
377.9732 11.35921
378.4554 10.93858
378.9375 10.73116
379.4196 10.88402
379.9017 11.25878
380.3838 11.31489
380.8659 11.01699
381.3481 10.67706
381.8302 10.53291
382.3123 10.55981
382.7944 10.58546
383.2765 10.60562
383.7586 10.58599
384.2408 10.42299
384.7229 10.14713
385.2050 9.935959
385.6871 9.930901
386.1692 10.04126
386.6513 10.10888
387.1335 10.12936
387.6156 10.09872
388.0977 9.935471
388.5798 9.726151
389.0619 9.637192
389.5440 9.828583
390.0262 10.05805
390.5083 10.05379
390.9904 9.870743
391.4725 9.768753
391.9546 10.02991
392.4367 10.36467
392.9189 10.51579
393.4010 10.38361
393.8831 10.18865
394.3652 9.943153
394.8473 9.721016
395.3294 9.644753
395.8116 9.784966
396.2937 10.05602
396.7758 10.45560
397.2579 10.99550
397.7400 11.53147
398.2221 11.96532
398.7043 12.41540
399.1864 12.97640
399.6685 13.79787
400.1506 14.56305
400.6327 15.19176
401.1148 15.72636
401.5970 16.35938
402.0791 17.02415
402.5612 17.79680
403.0433 18.79208
403.5254 20.21868
404.0075 21.40272
404.4897 22.18248
404.9718 22.82332
405.4539 23.72283
405.9360 24.88586
406.4181 26.32020
406.9002 28.10612
407.3824 30.20908
407.8645 32.30266
408.3466 34.31767
408.8287 36.58201
409.3108 39.51662
409.7929 43.06857
410.2751 46.47160
410.7572 49.57661
411.2393 52.62692
411.7214 55.84917
412.2035 59.27701
412.6856 63.23367
413.1678 68.07923
413.6499 73.58864
414.1320 79.29341
414.6141 85.19940
415.0962 91.25159
415.5783 97.56302
416.0605 104.0341
416.5426 110.5979
417.0247 117.2008
417.5068 123.9388
417.9889 130.7453
418.4710 137.6835
418.9532 145.2441
419.4353 153.7865
419.9174 162.9406
420.3995 172.2474
420.8816 181.5835
421.3637 191.4462
421.8459 202.0527
422.3280 213.2585
422.8101 225.0095
423.2922 237.3891
423.7743 250.0952
424.2564 263.0987
424.7386 276.3764
425.2207 289.3897
425.7028 301.8373
426.1849 314.0841
426.6670 326.4144
427.1491 339.6565
427.6313 351.7283
428.1134 362.8468
428.5955 372.6164
429.0776 379.9691
429.5597 385.0018
430.0418 387.5783
430.5240 387.6114
431.0061 385.0730
431.4882 380.5287
431.9703 373.9512
432.4524 365.4585
432.9345 355.0595
433.4167 342.7964
433.8988 328.8959
434.3809 313.2354
434.8630 296.4236
435.3451 279.7877
435.8272 263.3389
436.3094 247.6257
436.7915 233.2147
437.2736 219.7554
437.7557 206.5144
438.2378 193.2709
438.7199 180.7206
439.2020 169.6907
439.6841 159.8728
440.1663 150.6365
440.6484 141.6143
441.1305 133.0804
441.6126 125.4728
442.0947 118.6905
442.5768 112.3008
443.0590 105.9726
443.5411 99.97953
444.0232 94.57861
444.5053 90.02200
444.9874 85.60217
445.4695 80.90311
445.9517 76.26660
446.4338 72.19604
446.9159 69.32202
447.3980 66.52795
447.8801 63.44767
448.3622 60.01924
448.8444 57.02029
449.3265 54.74773
449.8086 52.63802
450.2907 50.29369
450.7728 47.42242
451.2549 44.95742
451.7371 43.10671
452.2192 41.61297
452.7013 39.88389
453.1834 37.83311
453.6655 35.92110
454.1476 34.35316
454.6298 33.11433
455.1119 32.02435
455.5940 31.12486
456.0761 30.19587
456.5582 28.94965
457.0403 27.45892
457.5225 26.16230
458.0046 25.23386
458.4867 24.42265
458.9688 23.36113
459.4509 22.09669
459.9330 20.87154
460.4152 19.78397
460.8973 18.80878
461.3794 17.91386
461.8615 17.08424
462.3436 16.38872
462.8257 16.00435
463.3079 15.71899
463.7900 15.29089
464.2721 14.53854
464.7542 13.76156
465.2363 13.01260
465.7184 12.32326
466.2006 11.78293
466.6827 11.78175
467.1648 11.61271
467.6469 10.85033
468.1290 9.171432
468.6111 8.113503
469.0933 8.175217
469.5754 8.544426
470.0575 8.480431
470.5396 7.666924
471.0217 7.079811
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