#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:53:41 +0300 (Thu, 07 Jun 2018) $
#$Revision: 996 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000453.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_1000453
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        R060198
_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            R060198.rod
_rod_data_source.block           3500000
_rod_database.code               1000453
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
138.8434 0.0000000E+00
139.3255 1.014404
139.8077 1.952393
140.2898 0.2456050
140.7719 4.815186
141.2540 12.34082
141.7361 22.10950
142.2182 32.52649
142.7004 41.97925
143.1825 49.20508
143.6646 56.87756
144.1467 64.96375
144.6288 73.53845
145.1109 82.28589
145.5931 90.12634
146.0752 98.87366
146.5573 111.3563
147.0394 130.6165
147.5215 148.8341
148.0036 162.5641
148.4858 169.5111
148.9679 182.0552
149.4500 202.3766
149.9321 227.5862
150.4142 252.8844
150.8963 278.6451
151.3785 304.5747
151.8606 330.0734
152.3427 355.0406
152.8248 380.8993
153.3069 407.8331
153.7890 435.7520
154.2712 459.2609
154.7533 474.8485
155.2354 486.8715
155.7175 493.6084
156.1996 492.4575
156.6817 490.5649
157.1639 488.9048
157.6460 487.1643
158.1281 484.6879
158.6102 480.6384
159.0923 476.3229
159.5744 472.6654
160.0566 472.1471
160.5387 468.7091
161.0208 459.2430
161.5029 445.4218
161.9850 432.0396
162.4671 420.9440
162.9493 410.7620
163.4314 400.5431
163.9135 389.4926
164.3956 379.1006
164.8777 370.8235
165.3598 363.9753
165.8420 355.7354
166.3241 342.3439
166.8062 328.0609
167.2883 316.7118
167.7704 311.2051
168.2525 306.8297
168.7346 300.7776
169.2168 293.2476
169.6989 285.5759
170.1810 276.7937
170.6631 268.8285
171.1452 264.0422
171.6273 265.9580
172.1095 269.2347
172.5916 269.2399
173.0737 266.2294
173.5558 263.0640
174.0379 262.1320
174.5201 262.3826
175.0022 262.0881
175.4843 259.8809
175.9664 257.2056
176.4485 255.8264
176.9306 255.6891
177.4128 256.0793
177.8949 256.4006
178.3770 256.7769
178.8591 257.4889
179.3412 259.1161
179.8233 260.9717
180.3055 261.9236
180.7876 261.9460
181.2697 261.5708
181.7518 261.0007
182.2339 260.4047
182.7160 260.2745
183.1982 260.3448
183.6803 261.0977
184.1624 264.2611
184.6445 270.1556
185.1266 276.2579
185.6087 279.2721
186.0909 279.7516
186.5730 280.4794
187.0551 282.6250
187.5372 285.9543
188.0193 289.5621
188.5014 293.3357
188.9836 298.0905
189.4657 305.9363
189.9478 316.7562
190.4299 326.7329
190.9120 333.3568
191.3941 337.2465
191.8763 342.6162
192.3584 349.9215
192.8405 358.4291
193.3226 366.4241
193.8047 373.6980
194.2868 382.1737
194.7690 393.1965
195.2511 406.2815
195.7332 417.5933
196.2153 427.2358
196.6974 433.6810
197.1795 440.6215
197.6617 448.2964
198.1438 456.1636
198.6259 464.0510
199.1080 471.7589
199.5901 477.9749
200.0722 482.5409
200.5544 486.4084
201.0365 491.2098
201.5186 497.1018
202.0007 501.9324
202.4828 503.9734
202.9649 502.8615
203.4471 503.9318
203.9292 507.8229
204.4113 513.4642
204.8934 519.0043
205.3755 524.4683
205.8576 529.0339
206.3398 532.0659
206.8219 533.2618
207.3040 534.8523
207.7861 537.1830
208.2682 539.7759
208.7503 541.5388
209.2325 542.3159
209.7146 542.5698
210.1967 542.8330
210.6788 543.5482
211.1609 542.8833
211.6430 541.0551
212.1252 537.4995
212.6073 530.7156
213.0894 519.6633
213.5715 508.2255
214.0536 498.7572
214.5357 492.7051
215.0179 482.8735
215.5000 468.0758
215.9821 450.0718
216.4642 432.9883
216.9463 417.8195
217.4284 401.9625
217.9105 383.8965
218.3927 363.1372
218.8748 341.8785
219.3569 319.3202
219.8390 296.8087
220.3211 276.8468
220.8032 260.0203
221.2854 244.4891
221.7675 229.3988
222.2496 215.3195
222.7317 200.1023
223.2138 182.2371
223.6959 164.0031
224.1781 150.4423
224.6602 144.4012
225.1423 138.1791
225.6244 128.2938
226.1065 112.1085
226.5886 99.83130
227.0708 92.76685
227.5529 88.85107
228.0350 83.84314
228.5171 77.35449
228.9992 70.29358
229.4813 62.55542
229.9635 53.01147
230.4456 46.67297
230.9277 45.69824
231.4098 46.90894
231.8919 43.75220
232.3740 33.06165
232.8562 23.18506
233.3383 17.31946
233.8204 16.82959
234.3025 15.95996
234.7846 14.70569
235.2667 13.08337
235.7489 11.15112
236.2310 8.840698
236.7131 6.350098
237.1952 3.532227
237.6773 7.6903999E-02
238.1594 2.250000
238.6416 2.779663
239.1237 2.574219
239.6058 3.444946
240.0879 6.325806
240.5700 8.795654
241.0521 10.03174
241.5343 9.727661
242.0164 9.509399
242.4985 9.562988
242.9806 9.601563
243.4627 9.155273
243.9448 7.897095
244.4270 6.755005
244.9091 5.893677
245.3912 5.235107
245.8733 5.491333
246.3554 7.154907
246.8375 9.384644
247.3197 11.07642
247.8018 12.05725
248.2839 12.84180
248.7660 13.65063
249.2481 14.57593
249.7302 14.69690
250.2124 13.69653
250.6945 12.16321
251.1766 10.65540
251.6587 8.812134
252.1408 7.691528
252.6229 7.868042
253.1051 9.499268
253.5872 9.762695
254.0693 7.854858
254.5514 5.473633
255.0335 4.627563
255.5156 6.617065
255.9978 7.222412
256.4799 4.914185
256.9620 0.2639160
257.4441 2.713013
257.9262 1.017944
258.4083 1.597778
258.8904 2.198608
259.3726 0.1495360
259.8547 2.398438
260.3368 5.660034
260.8189 9.410034
261.3010 10.48853
261.7831 7.582031
262.2653 4.080933
262.7474 2.687622
263.2295 3.901611
263.7116 5.873901
264.1937 9.006104
264.6758 12.79700
265.1580 14.16699
265.6401 12.10803
266.1222 9.530884
266.6043 8.739746
267.0864 10.63916
267.5685 10.91125
268.0507 8.462524
268.5328 4.241577
269.0149 1.832275
269.4970 1.617188
269.9791 2.244995
270.4612 2.993896
270.9434 3.866333
271.4255 4.796143
271.9076 5.654663
272.3897 6.646240
272.8718 8.641113
273.3539 12.13867
273.8361 14.94971
274.3182 15.33289
274.8003 12.73730
275.2824 12.11902
275.7645 14.17346
276.2466 17.65759
276.7288 19.98669
277.2109 20.83643
277.6930 22.06616
278.1751 24.69153
278.6572 28.80359
279.1393 32.87976
279.6215 37.00757
280.1036 40.85413
280.5857 43.64526
281.0678 45.25928
281.5499 47.23083
282.0320 50.29626
282.5142 54.40088
282.9963 58.42517
283.4784 62.32141
283.9605 66.37646
284.4426 70.83044
284.9247 75.62976
285.4069 81.14075
285.8890 88.22363
286.3711 96.06238
286.8532 100.3198
287.3353 100.4185
287.8174 100.4132
288.2996 104.8102
288.7817 113.2809
289.2638 121.9751
289.7459 130.3295
290.2280 137.9666
290.7101 143.4802
291.1923 146.7612
291.6744 150.0695
292.1565 156.1093
292.6386 164.1912
293.1207 170.7699
293.6028 174.9014
294.0850 177.3562
294.5671 179.6370
295.0492 181.7146
295.5313 183.3356
296.0134 184.1257
296.4955 184.2677
296.9777 184.4363
297.4598 185.0133
297.9419 184.8013
298.4240 181.4099
298.9061 175.4716
299.3882 170.0162
299.8704 168.1121
300.3525 167.7338
300.8346 164.8983
301.3167 159.0857
301.7988 151.5983
302.2809 142.0831
302.7631 131.6721
303.2452 123.4347
303.7273 120.3549
304.2094 119.7582
304.6915 118.4146
305.1736 116.1730
305.6558 113.2518
306.1379 109.6674
306.6200 105.5146
307.1021 100.9985
307.5842 95.19238
308.0663 89.76538
308.5485 86.54419
309.0306 85.47363
309.5127 84.71802
309.9948 82.43152
310.4769 79.72058
310.9590 78.07739
311.4412 79.63965
311.9233 81.11157
312.4054 79.82153
312.8875 76.11157
313.3696 72.08264
313.8517 69.52722
314.3339 67.29431
314.8160 64.18286
315.2981 58.36304
315.7802 53.41528
316.2623 51.80750
316.7444 52.70374
317.2266 53.65796
317.7087 53.97693
318.1908 53.79797
318.6729 53.19385
319.1550 52.15991
319.6371 50.40820
320.1193 46.93005
320.6014 42.80469
321.0835 39.77222
321.5656 38.63147
322.0477 38.46704
322.5298 39.15637
323.0120 40.86475
323.4941 41.92004
323.9762 41.78967
324.4583 40.88513
324.9404 39.69189
325.4225 37.44812
325.9047 35.58386
326.3868 34.74377
326.8689 35.03699
327.3510 34.65332
327.8331 32.70947
328.3152 30.61584
328.7974 29.35229
329.2795 30.56824
329.7616 30.68726
330.2437 28.95776
330.7258 25.77893
331.2079 23.16968
331.6901 21.34973
332.1722 19.73083
332.6543 17.94690
333.1364 15.72400
333.6185 14.06409
334.1006 13.47461
334.5828 13.27283
335.0649 11.73853
335.5470 7.749634
336.0291 4.378906
336.5112 2.910645
336.9933 3.704468
337.4755 4.591431
337.9576 5.972046
338.4397 6.989136
338.9218 6.295044
339.4039 3.469727
339.8860 0.4608150
340.3681 2.307129
340.8503 4.830322
341.3324 6.847900
341.8145 8.438232
342.2966 9.341675
342.7787 9.330933
343.2608 8.398682
343.7430 6.575439
344.2251 3.405396
344.7072 0.3236080
345.1893 1.892090
345.6714 1.160156
346.1535 0.2171630
346.6357 0.6678470
347.1178 2.272339
347.5999 3.474731
348.0820 3.956543
348.5641 4.359863
349.0462 5.664551
349.5284 7.814941
350.0105 10.46436
350.4926 13.87085
350.9747 17.57739
351.4568 20.48120
351.9389 22.47217
352.4211 24.18750
352.9032 25.77112
353.3853 27.53186
353.8674 30.21838
354.3495 34.60767
354.8316 39.78589
355.3138 44.64404
355.7959 49.24548
356.2780 54.15503
356.7601 60.72791
357.2422 67.59277
357.7243 72.88586
358.2065 75.04956
358.6886 77.04883
359.1707 81.30469
359.6528 87.12390
360.1349 92.42065
360.6170 96.07935
361.0992 98.88916
361.5813 101.2891
362.0634 103.1589
362.5455 105.1276
363.0276 108.6405
363.5097 112.1473
363.9919 113.3466
364.4740 109.6736
364.9561 105.2529
365.4382 101.2380
365.9203 97.63940
366.4024 95.24744
366.8846 95.94324
367.3667 96.97156
367.8488 96.10632
368.3309 92.92273
368.8130 88.04248
369.2951 79.99963
369.7773 69.56079
370.2594 62.11621
370.7415 59.96741
371.2236 58.65491
371.7057 56.06311
372.1878 50.70850
372.6700 46.93188
373.1521 45.03992
373.6342 44.61426
374.1163 45.29456
374.5984 48.67395
375.0805 49.92395
375.5627 46.54016
376.0448 37.84595
376.5269 32.78296
377.0090 32.16541
377.4911 33.65112
377.9732 35.10803
378.4554 36.65491
378.9375 37.16907
379.4196 35.99475
379.9017 33.78003
380.3838 33.37878
380.8659 35.12354
381.3481 36.14258
381.8302 33.03430
382.3123 26.66101
382.7944 23.81799
383.2765 26.02441
383.7586 29.91748
384.2408 30.19421
384.7229 27.36182
385.2050 24.53455
385.6871 23.12512
386.1692 22.85986
386.6513 23.54211
387.1335 25.20911
387.6156 26.69250
388.0977 26.24426
388.5798 24.90613
389.0619 24.70959
389.5440 27.64941
390.0262 30.65784
390.5083 30.68677
390.9904 28.19897
391.4725 25.42273
391.9546 22.63391
392.4367 20.68616
392.9189 20.62866
393.4010 23.51648
393.8831 25.96399
394.3652 26.07532
394.8473 24.76477
395.3294 23.45398
395.8116 22.10840
396.2937 21.32568
396.7758 21.44287
397.2579 22.50989
397.7400 23.77759
398.2221 25.98389
398.7043 27.71826
399.1864 27.87354
399.6685 23.80762
400.1506 21.19861
400.6327 21.01965
401.1148 22.94666
401.5970 25.30139
402.0791 28.22791
402.5612 31.52698
403.0433 34.97571
403.5254 38.53784
404.0075 42.17773
404.4897 45.70776
404.9718 49.59033
405.4539 54.54089
405.9360 60.77356
406.4181 67.43152
406.9002 74.07483
407.3824 80.83838
407.8645 89.75342
408.3466 101.0663
408.8287 113.5309
409.3108 126.0151
409.7929 138.5061
410.2751 151.8958
410.7572 166.1080
411.2393 181.8049
411.7214 200.2797
412.2035 221.4209
412.6856 243.6970
413.1678 266.6367
413.6499 290.0372
414.1320 313.7762
414.6141 338.2158
415.0962 362.4078
415.5783 384.3448
416.0605 405.6235
416.5426 429.4711
417.0247 458.7910
417.5068 489.6676
417.9889 518.6219
418.4710 546.0149
418.9532 574.3005
419.4353 604.4846
419.9174 636.0985
420.3995 667.9755
420.8816 699.4722
421.3637 733.1711
421.8459 771.3716
422.3280 811.9153
422.8101 852.0211
423.2922 889.5535
423.7743 927.6400
424.2564 967.9543
424.7386 1010.747
425.2207 1050.756
425.7028 1086.936
426.1849 1120.236
426.6670 1151.395
427.1491 1181.805
427.6313 1207.692
428.1134 1229.417
428.5955 1246.327
429.0776 1256.595
429.5597 1260.518
430.0418 1257.470
430.5240 1247.112
431.0061 1229.476
431.4882 1205.235
431.9703 1174.279
432.4524 1137.135
432.9345 1092.932
433.4167 1041.705
433.8988 989.2456
434.3809 937.2545
434.8630 885.7896
435.3451 834.9558
435.8272 784.7277
436.3094 736.6459
436.7915 692.3259
437.2736 650.8110
437.7557 610.2002
438.2378 569.9910
438.7199 531.3087
439.2020 494.6855
439.6841 460.5780
440.1663 429.8885
440.6484 404.2555
441.1305 380.8973
441.6126 357.7745
442.0947 335.1724
442.5768 314.4500
443.0590 297.7153
443.5411 282.2970
444.0232 265.8822
444.5053 246.8895
444.9874 229.3260
445.4695 215.0509
445.9517 203.0779
446.4338 191.6683
446.9159 179.6989
447.3980 169.0239
447.8801 160.7860
448.3622 155.1344
448.8444 148.7281
449.3265 140.7622
449.8086 132.7385
450.2907 125.7205
450.7728 120.3555
451.2549 114.4243
451.7371 107.5947
452.2192 100.3542
452.7013 93.83362
453.1834 88.24255
453.6655 82.80151
454.1476 77.09265
454.6298 71.22876
455.1119 66.19885
455.5940 62.04504
456.0761 58.67786
456.5582 56.30920
457.0403 54.77844
457.5225 53.29517
458.0046 51.72205
458.4867 50.10779
458.9688 48.51672
459.4509 46.94727
459.9330 45.48694
460.4152 44.46863
460.8973 43.41736
461.3794 41.67993
461.8615 39.19678
462.3436 36.63049
462.8257 34.16614
463.3079 31.93762
463.7900 30.13574
464.2721 29.74072
464.7542 28.63538
465.2363 24.97351
465.7184 19.83948
466.2006 16.30664
466.6827 16.20154
467.1648 16.91602
467.6469 17.83386
468.1290 19.41345
468.6111 19.13330
469.0933 14.95801
469.5754 10.26233
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