#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:09 +0300 (Thu, 26 Apr 2018) $
#$Revision: 453 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300000.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_2300000
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality:
 Baveno, Novara, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_paper_doi               10.1107/S002188989901643X
_journal_volume                  33
_journal_year                    2000
_chemical_compound_source        R050253
_chemical_formula_sum            'Al1.02 Ca0.02 Na0.98 O8 Si2.98'
_chemical_name_mineral           Albite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                94.2451
_cell_angle_beta                 116.600
_cell_angle_gamma                87.800
_cell_length_a                   8.14588
_cell_length_b                   12.7973
_cell_length_c                   7.15775
_cell_volume                     665.342
_exptl_crystal_density_diffrn    2.621
_cod_original_formula_sum        '(Na.98 Ca.02) (Si2.98 Al1.02) O8'
_cod_database_code               9009663
_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            R050253.rod
_rod_data_source.block           3500000
_rod_database.code               2300000
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 9009663 COD http://www.crystallography.net/cod/9009663.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
147.9668 0.0000000E+00
148.4490 12.14868
148.9311 2.109741
149.4132 2.907349
149.8953 5.690918
150.3774 23.96167
150.8595 46.22351
151.3417 69.81372
151.8238 94.70398
152.3059 121.0710
152.7880 148.2632
153.2701 176.4470
153.7522 208.6787
154.2344 243.6956
154.7165 283.9056
155.1986 330.4601
155.6807 382.7378
156.1628 439.5675
156.6449 499.8700
157.1271 563.7832
157.6092 630.3733
158.0913 703.2866
158.5734 775.7628
159.0555 848.2194
159.5376 918.4719
160.0198 980.5557
160.5019 1028.821
160.9840 1062.383
161.4661 1075.793
161.9482 1067.952
162.4303 1042.135
162.9125 996.5309
163.3946 931.1899
163.8767 857.3333
164.3588 786.7617
164.8409 719.0344
165.3230 660.3779
165.8052 611.3398
166.2873 572.7218
166.7694 546.9717
167.2515 535.0891
167.7336 534.6500
168.2157 545.2200
168.6979 565.5500
169.1800 587.0972
169.6621 608.3992
170.1442 628.2935
170.6263 641.6504
171.1084 644.7266
171.5906 643.6304
172.0727 642.6238
172.5548 641.9385
173.0369 642.5857
173.5190 644.5872
174.0011 647.7739
174.4833 655.3997
174.9654 669.5082
175.4475 687.6398
175.9296 709.3735
176.4117 734.4216
176.8938 762.1172
177.3760 792.1072
177.8581 825.2944
178.3402 858.2659
178.8223 890.9844
179.3044 923.3496
179.7865 955.4192
180.2687 987.1631
180.7508 1018.087
181.2329 1047.600
181.7150 1078.588
182.1971 1104.634
182.6792 1127.951
183.1614 1148.533
183.6435 1164.420
184.1256 1174.683
184.6077 1179.354
185.0898 1177.420
185.5719 1169.420
186.0541 1151.505
186.5362 1120.144
187.0183 1078.813
187.5004 1032.112
187.9825 981.6440
188.4646 928.6455
188.9468 873.8611
189.4289 814.2598
189.9110 757.5967
190.3931 707.3179
190.8752 662.5326
191.3573 620.1615
191.8395 578.7543
192.3216 540.1943
192.8037 508.1545
193.2858 482.8934
193.7679 461.2662
194.2500 442.0906
194.7322 425.6427
195.2143 412.0187
195.6964 401.4933
196.1785 394.0750
196.6606 388.4900
197.1427 384.4645
197.6249 383.3713
198.1070 387.5167
198.5891 396.7283
199.0712 405.6346
199.5533 410.9194
200.0354 416.7058
200.5176 426.1193
200.9997 439.5707
201.4818 456.2122
201.9639 475.3392
202.4460 497.0452
202.9281 520.6759
203.4103 545.6730
203.8924 572.8335
204.3745 603.3981
204.8566 637.7478
205.3387 673.4946
205.8208 709.6874
206.3030 747.7437
206.7851 778.1443
207.2672 805.8655
207.7493 823.1410
208.2314 824.0760
208.7135 807.1749
209.1957 774.8385
209.6778 729.9454
210.1599 667.3129
210.6420 600.8182
211.1241 526.6458
211.6062 452.4280
212.0884 382.8265
212.5705 319.8530
213.0526 263.3528
213.5347 212.9677
214.0168 170.3857
214.4989 132.9517
214.9811 100.5880
215.4632 72.78760
215.9453 49.46057
216.4274 30.46448
216.9095 15.20374
217.3916 2.632568
217.8737 6.091797
218.3559 13.63367
218.8380 19.61694
219.3201 24.70386
219.8022 29.88977
220.2843 35.50610
220.7664 40.64270
221.2486 43.47961
221.7307 43.35181
222.2128 42.99072
222.6949 42.58740
223.1770 42.21179
223.6591 42.15356
224.1413 42.61426
224.6234 42.84338
225.1055 41.26697
225.5876 37.75195
226.0697 34.30603
226.5518 31.36328
227.0340 28.83118
227.5161 26.68396
227.9982 25.07050
228.4803 23.42615
228.9624 21.16302
229.4445 18.37579
229.9267 14.70630
230.4088 9.400757
230.8909 3.110474
231.3730 2.620178
231.8551 7.471924
232.3372 11.75366
232.8194 15.60590
233.3015 19.10175
233.7836 22.75397
234.2657 26.76239
234.7478 31.12415
235.2299 35.88580
235.7121 41.29620
236.1942 46.76880
236.6763 51.86377
237.1584 56.65112
237.6405 61.39893
238.1227 65.84570
238.6048 70.23853
239.0869 76.04297
239.5690 84.26447
240.0511 92.68976
240.5332 100.0822
241.0154 106.6838
241.4975 113.0205
241.9796 119.1180
242.4617 125.1243
242.9438 132.1560
243.4259 140.6758
243.9081 149.7976
244.3902 159.3098
244.8723 169.0651
245.3544 178.7231
245.8365 187.8259
246.3186 196.5916
246.8008 207.0861
247.2829 220.4814
247.7650 234.3962
248.2471 248.4758
248.7292 262.5206
249.2113 276.7286
249.6935 291.7817
250.1756 306.8638
250.6577 316.2189
251.1398 315.4260
251.6219 313.4136
252.1040 313.1549
252.5862 312.6807
253.0683 308.8419
253.5504 299.6813
254.0325 286.1111
254.5146 272.6923
254.9967 257.7565
255.4789 245.1652
255.9610 234.8954
256.4431 227.4501
256.9252 223.6958
257.4073 224.1718
257.8894 228.0460
258.3716 232.2119
258.8537 236.6633
259.3358 241.4664
259.8179 245.4445
260.3000 250.1750
260.7821 257.8881
261.2643 269.6119
261.7464 283.9216
262.2285 297.1705
262.7106 306.8222
263.1927 318.5692
263.6748 332.7590
264.1570 349.0319
264.6391 366.8132
265.1212 385.9093
265.6033 406.7360
266.0854 429.8544
266.5675 455.9097
267.0497 483.6570
267.5318 513.8344
268.0139 545.2433
268.4960 576.8015
268.9781 608.1179
269.4602 639.4244
269.9424 671.2028
270.4245 704.3141
270.9066 735.5491
271.3887 763.8867
271.8708 790.9202
272.3529 818.4744
272.8351 846.7836
273.3172 873.7581
273.7993 896.5458
274.2814 913.5340
274.7635 932.8407
275.2456 954.0646
275.7278 977.4435
276.2099 1003.578
276.6920 1032.584
277.1741 1063.995
277.6562 1097.154
278.1383 1132.565
278.6205 1169.770
279.1026 1208.596
279.5847 1250.156
280.0668 1295.243
280.5489 1344.047
281.0310 1395.787
281.5132 1449.596
281.9953 1506.327
282.4774 1567.317
282.9595 1633.262
283.4416 1703.063
283.9237 1776.161
284.4059 1852.323
284.8880 1931.736
285.3701 2014.423
285.8522 2100.294
286.3343 2188.573
286.8164 2284.717
287.2986 2376.512
287.7807 2463.731
288.2628 2543.270
288.7449 2602.793
289.2270 2640.490
289.7091 2649.111
290.1913 2620.301
290.6734 2554.259
291.1555 2457.779
291.6376 2324.864
292.1197 2163.804
292.6018 1992.387
293.0840 1812.751
293.5661 1633.266
294.0482 1463.437
294.5303 1302.065
295.0124 1155.248
295.4945 1027.956
295.9767 917.8018
296.4588 820.5094
296.9409 735.9658
297.4230 662.3771
297.9051 598.6552
298.3872 543.6355
298.8694 494.6390
299.3515 451.8193
299.8336 414.2461
300.3157 380.2511
300.7978 349.4750
301.2799 322.4297
301.7621 300.6151
302.2442 282.9907
302.7263 266.9756
303.2084 251.6494
303.6905 237.7811
304.1726 226.1429
304.6548 216.8353
305.1369 209.8259
305.6190 205.9442
306.1011 204.1985
306.5832 202.5550
307.0653 200.2728
307.5475 198.8408
308.0296 199.9083
308.5117 203.3568
308.9938 207.1749
309.4759 211.1981
309.9580 214.4462
310.4402 215.5107
310.9223 213.9495
311.4044 211.7054
311.8865 209.9326
312.3686 208.4246
312.8507 206.4343
313.3329 203.4184
313.8150 200.4417
314.2971 198.5117
314.7792 197.5918
315.2613 197.6700
315.7434 198.7098
316.2256 200.7525
316.7077 204.0246
317.1898 208.8572
317.6719 214.2748
318.1540 219.2916
318.6361 224.1028
319.1183 229.5392
319.6004 235.7419
320.0825 242.5979
320.5646 250.1470
321.0467 258.4325
321.5288 267.6379
322.0110 277.8399
322.4931 289.1888
322.9752 302.0035
323.4573 315.8670
323.9394 331.1093
324.4215 349.0923
324.9037 369.7713
325.3858 390.8088
325.8679 412.5522
326.3500 432.9102
326.8321 449.3057
327.3142 462.6819
327.7964 469.8494
328.2785 469.2007
328.7606 460.5659
329.2427 442.2401
329.7248 410.8125
330.2069 372.3694
330.6891 334.6809
331.1712 297.5439
331.6533 263.1589
332.1354 232.1541
332.6175 204.7000
333.0996 181.7959
333.5818 164.3613
334.0639 149.4192
334.5460 133.3726
335.0281 116.6730
335.5102 102.9729
335.9923 94.18817
336.4745 88.59814
336.9566 84.41504
337.4387 81.70990
337.9208 78.61377
338.4029 73.32690
338.8850 66.53717
339.3671 60.50256
339.8492 54.92383
340.3314 50.62134
340.8135 48.82092
341.2956 49.26099
341.7777 49.76312
342.2598 49.37561
342.7419 48.28754
343.2241 46.95905
343.7062 45.10687
344.1883 43.63025
344.6704 42.99689
345.1525 43.07245
345.6346 43.61530
346.1168 44.67365
346.5989 45.87915
347.0810 46.78406
347.5631 47.47174
348.0452 47.53693
348.5273 47.25433
349.0095 46.13605
349.4916 43.20013
349.9737 38.25311
350.4558 32.75812
350.9379 27.94446
351.4200 23.82935
351.9022 20.10272
352.3843 16.63031
352.8664 13.65515
353.3485 11.43732
353.8306 9.934143
354.3127 8.957275
354.7949 8.604004
355.2770 8.581848
355.7591 7.643677
356.2412 4.460754
356.7233 2.157959
357.2054 2.944031
357.6876 5.273743
358.1697 5.992554
358.6518 3.799133
359.1339 0.1179810
359.6160 2.501526
360.0981 3.989136
360.5803 4.761963
361.0624 4.031494
361.5445 3.056458
362.0266 3.411804
362.5087 5.180420
362.9908 6.767883
363.4730 6.429016
363.9551 3.841736
364.4372 2.942017
364.9193 5.090271
365.4014 7.541687
365.8835 8.988342
366.3657 9.329529
366.8478 8.755127
367.3299 7.294250
367.8120 5.294739
368.2941 4.475647
368.7762 6.275879
369.2584 7.281677
369.7405 5.981201
370.2226 3.720093
370.7047 2.356873
371.1868 2.598633
371.6689 3.731689
372.1511 4.467590
372.6332 4.569824
373.1153 4.582275
373.5974 4.681335
374.0795 4.606506
374.5616 3.895935
375.0438 2.664612
375.5259 1.649048
376.0080 1.689209
376.4901 2.920288
376.9722 3.004700
377.4543 0.5095210
377.9365 1.674805
378.4186 2.824402
378.9007 3.002930
379.3828 2.112732
379.8649 5.7068001E-02
380.3470 2.332153
380.8292 2.238892
381.3113 2.498535
381.7934 6.368225
382.2755 8.804626
382.7576 10.23462
383.2397 10.76550
383.7219 10.53461
384.2040 10.04517
384.6861 9.807068
385.1682 9.672302
385.6503 10.41785
386.1324 13.02734
386.6146 15.68738
387.0967 17.39221
387.5788 18.49487
388.0609 20.10645
388.5430 23.18835
389.0251 27.34442
389.5073 30.61328
389.9894 32.31464
390.4715 34.34113
390.9536 37.45135
391.4357 41.09198
391.9178 44.57593
392.4000 47.60522
392.8821 50.83411
393.3642 55.56482
393.8463 62.12408
394.3284 67.47168
394.8105 69.46283
395.2927 71.36951
395.7748 75.82635
396.2569 82.66736
396.7390 89.50256
397.2211 94.94354
397.7032 99.12769
398.1854 102.6202
398.6675 105.7001
399.1496 107.4652
399.6317 106.5746
400.1138 104.0863
400.5959 101.6401
401.0781 99.29797
401.5602 97.61676
402.0423 97.21503
402.5244 98.07617
403.0065 99.88074
403.4886 102.6970
403.9708 106.2941
404.4529 110.4669
404.9350 115.4613
405.4171 119.7295
405.8992 122.5453
406.3813 124.1646
406.8635 125.6168
407.3456 127.3633
407.8277 126.9306
408.3098 121.3362
408.7919 110.6574
409.2740 99.53021
409.7562 86.68341
410.2383 74.76703
410.7204 65.64380
411.2025 59.05151
411.6846 53.55042
412.1667 48.40778
412.6489 43.73865
413.1310 39.96558
413.6131 37.27704
414.0952 34.95453
414.5773 33.15173
415.0594 31.54175
415.5416 29.71307
416.0237 27.57727
416.5058 25.44537
416.9879 23.79614
417.4700 22.91711
417.9521 20.80682
418.4343 16.74646
418.9164 12.45618
419.3985 8.112854
419.8806 4.126282
420.3627 1.301697
420.8448 0.1761470
421.3270 0.4588010
421.8091 0.9232180
422.2912 2.390686
422.7733 2.489990
423.2554 0.4181520
423.7375 3.804260
424.2197 5.293213
424.7018 4.469910
425.1839 2.774475
425.6660 1.734436
426.1481 1.383850
426.6302 2.005493
427.1124 5.210571
427.5945 7.591675
428.0766 7.429626
428.5587 5.643372
429.0408 4.033142
429.5229 3.584473
430.0051 3.861145
430.4872 3.806580
430.9693 3.197998
431.4514 2.991089
431.9335 4.366821
432.4156 5.676575
432.8978 5.374146
433.3799 3.286072
433.8620 1.181519
434.3441 0.6489260
434.8262 1.287415
435.3083 1.528992
435.7905 1.393982
436.2726 0.6715090
436.7547 1.145508
437.2368 3.699646
437.7189 6.169189
438.2010 8.047302
438.6832 10.08893
439.1653 13.55615
439.6474 18.00159
440.1295 21.49005
440.6116 22.99225
441.0938 23.34442
441.5759 23.86993
442.0580 24.28033
442.5401 25.84802
443.0222 30.05408
443.5043 35.04376
443.9865 38.46326
444.4686 40.04089
444.9507 41.31445
445.4328 43.58398
445.9149 46.85138
446.3970 50.05768
446.8792 53.01996
447.3613 56.12659
447.8434 58.98816
448.3255 62.20575
448.8076 66.97552
449.2897 73.79242
449.7719 81.57990
450.2540 88.29834
450.7361 92.93127
451.2182 98.80054
451.7003 106.1730
452.1824 114.3506
452.6646 123.2245
453.1467 132.6187
453.6288 142.2231
454.1109 151.9606
454.5930 161.6166
455.0751 170.1407
455.5573 176.8882
456.0394 183.5031
456.5215 189.8633
457.0036 196.5208
457.4857 203.9477
457.9678 212.2409
458.4500 221.4656
458.9321 231.3457
459.4142 241.8821
459.8963 255.0321
460.3784 272.5215
460.8605 290.3834
461.3427 306.2439
461.8248 320.7498
462.3069 335.5563
462.7890 351.6244
463.2711 367.9310
463.7532 382.6182
464.2354 395.8479
464.7175 410.0363
465.1996 425.9033
465.6817 443.4292
466.1638 462.1968
466.6459 481.9548
467.1281 504.2009
467.6102 529.4305
468.0923 557.3980
468.5744 588.1004
469.0565 621.6589
469.5386 655.8984
470.0208 688.5939
470.5029 720.6445
470.9850 758.1892
471.4671 801.5469
471.9492 849.1091
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