#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:27 +0300 (Thu, 26 Apr 2018) $
#$Revision: 458 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300001.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_2300001
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        R050402
_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            R050402.rod
_rod_data_source.block           3500000
_rod_database.code               2300001
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
128.6822 0.0000000E+00
129.1643 1.534317
129.6464 2.875351
130.1285 4.177010
130.6107 2.046524
131.0928 8.3099000E-02
131.5749 1.017090
132.0570 0.9928670
132.5391 0.4871370
133.0212 4.1099999E-02
133.5033 0.4768070
133.9855 1.578827
134.4676 3.468475
134.9497 5.750107
135.4318 8.058578
135.9139 10.39745
136.3960 13.21936
136.8782 17.02989
137.3603 21.97232
137.8424 27.45239
138.3245 33.27518
138.8066 39.64926
139.2887 46.72940
139.7709 54.47955
140.2530 63.05020
140.7351 72.63281
141.2172 83.02991
141.6993 94.55901
142.1814 107.7539
142.6636 122.1996
143.1457 136.5861
143.6278 150.7234
144.1099 164.4314
144.5920 178.2714
145.0741 192.1258
145.5563 204.6404
146.0384 215.1055
146.5205 223.6747
147.0026 228.7440
147.4847 227.5403
147.9668 224.1993
148.4490 219.8403
148.9311 214.9755
149.4132 210.9017
149.8953 209.6163
150.3774 211.7810
150.8595 215.7890
151.3417 222.2396
151.8238 229.6356
152.3059 236.9530
152.7880 243.7518
153.2701 250.2208
153.7522 256.7085
154.2344 261.7448
154.7165 268.5182
155.1986 276.9309
155.6807 287.1373
156.1628 299.3058
156.6449 313.4749
157.1271 329.6870
157.6092 348.4230
158.0913 370.1010
158.5734 393.3078
159.0555 418.0244
159.5376 443.9998
160.0198 470.9694
160.5019 499.5562
160.9840 528.4796
161.4661 553.6781
161.9482 577.8683
162.4303 596.0625
162.9125 605.4536
163.3946 606.1128
163.8767 597.9262
164.3588 577.6032
164.8409 548.5572
165.3230 516.1356
165.8052 479.0397
166.2873 440.9631
166.7694 406.7431
167.2515 376.1001
167.7336 350.0943
168.2157 329.5576
168.6979 313.4074
169.1800 300.9709
169.6621 292.4398
170.1442 287.1191
170.6263 283.1178
171.1084 280.8439
171.5906 279.4318
172.0727 279.0636
172.5548 279.1346
173.0369 278.6486
173.5190 276.7387
174.0011 273.7708
174.4833 272.8510
174.9654 275.4373
175.4475 279.8116
175.9296 285.3440
176.4117 291.9331
176.8938 299.7966
177.3760 309.2097
177.8581 320.1941
178.3402 331.6728
178.8223 343.5388
179.3044 355.6255
179.7865 367.9487
180.2687 380.2210
180.7508 392.0224
181.2329 403.1974
181.7150 414.1472
182.1971 424.6306
182.6792 435.0346
183.1614 444.7389
183.6435 453.8095
184.1256 462.0648
184.6077 468.7196
185.0898 473.2948
185.5719 475.3918
186.0541 474.3601
186.5362 469.8922
187.0183 462.3628
187.5004 451.8538
187.9825 438.3199
188.4646 422.4178
188.9468 403.8012
189.4289 383.0271
189.9110 361.5313
190.3931 338.5475
190.8752 315.3548
191.3573 293.5726
191.8395 273.1850
192.3216 254.6590
192.8037 238.8157
193.2858 225.0582
193.7679 212.2561
194.2500 199.6747
194.7322 187.6732
195.2143 177.2196
195.6964 168.5094
196.1785 161.3758
196.6606 155.6244
197.1427 151.0504
197.6249 147.2730
198.1070 143.9689
198.5891 141.1912
199.0712 139.5057
199.5533 139.2965
200.0354 139.9211
200.5176 141.1027
200.9997 142.8704
201.4818 145.3538
201.9639 148.7284
202.4460 153.0101
202.9281 157.4344
203.4103 161.1152
203.8924 165.7724
204.3745 172.2498
204.8566 180.2415
205.3387 188.7693
205.8208 196.9653
206.3030 204.7573
206.7851 213.2485
207.2672 224.3949
207.7493 234.3900
208.2314 242.3992
208.7135 247.9700
209.1957 250.5690
209.6778 249.7417
210.1599 245.4073
210.6420 237.1668
211.1241 224.9620
211.6062 209.8654
212.0884 191.1589
212.5705 169.6040
213.0526 147.5210
213.5347 126.6030
214.0168 106.9707
214.4989 89.73631
214.9811 75.15394
215.4632 62.45515
215.9453 51.33384
216.4274 41.69286
216.9095 33.32387
217.3916 26.13572
217.8737 20.24314
218.3559 15.17317
218.8380 11.03551
219.3201 7.594055
219.8022 4.785553
220.2843 2.603882
220.7664 0.6266400
221.2486 1.511223
221.7307 3.735771
222.2128 5.640709
222.6949 7.135399
223.1770 8.305061
223.6591 9.183380
224.1413 9.750618
224.6234 10.19361
225.1055 10.60024
225.5876 10.97474
226.0697 11.32068
226.5518 11.72816
227.0340 12.05969
227.5161 12.08537
227.9982 11.75443
228.4803 11.28960
228.9624 10.84457
229.4445 10.34659
229.9267 9.686493
230.4088 8.869865
230.8909 7.834602
231.3730 6.416344
231.8551 4.484833
232.3372 2.494064
232.8194 0.6190870
233.3015 1.206848
233.7836 3.075752
234.2657 5.036583
234.7478 7.043762
235.2299 9.003578
235.7121 10.95110
236.1942 12.78612
236.6763 14.32805
237.1584 15.82004
237.6405 17.48944
238.1227 19.42525
238.6048 21.66547
239.0869 24.32730
239.5690 27.65810
240.0511 31.02608
240.5332 33.96996
241.0154 37.01923
241.4975 40.70904
241.9796 45.26894
242.4617 50.45186
242.9438 55.55095
243.4259 60.17325
243.9081 65.42760
244.3902 71.09613
244.8723 77.50317
245.3544 85.03628
245.8365 93.86675
246.3186 103.6305
246.8008 113.5955
247.2829 123.3685
247.7650 133.9728
248.2471 145.1712
248.7292 157.2679
249.2113 170.9178
249.6935 186.2549
250.1756 202.3233
250.6577 217.4027
251.1398 232.9586
251.6219 244.7737
252.1040 254.3211
252.5862 259.5123
253.0683 258.1606
253.5504 249.7261
254.0325 235.5726
254.5146 217.5841
254.9967 192.7066
255.4789 169.5544
255.9610 147.6743
256.4431 127.8445
256.9252 110.6608
257.4073 96.24621
257.8894 84.38314
258.3716 74.79507
258.8537 68.04372
259.3358 62.91834
259.8179 59.77702
260.3000 58.01634
260.7821 57.23926
261.2643 57.34823
261.7464 58.20276
262.2285 59.60795
262.7106 61.59654
263.1927 64.64970
263.6748 69.40525
264.1570 74.82270
264.6391 79.84780
265.1212 84.40754
265.6033 89.42381
266.0854 95.73283
266.5675 103.4532
267.0497 111.5621
267.5318 120.0451
268.0139 128.8678
268.4960 138.4252
268.9781 148.6249
269.4602 158.2185
269.9424 166.3411
270.4245 172.8821
270.9066 178.4644
271.3887 183.2154
271.8708 186.9324
272.3529 189.1926
272.8351 190.0831
273.3172 190.4308
273.7993 190.3428
274.2814 190.2037
274.7635 191.0169
275.2456 192.9496
275.7278 195.6690
276.2099 198.8112
276.6920 202.4436
277.1741 207.0940
277.6562 212.8096
278.1383 220.0160
278.6205 228.7376
279.1026 238.9340
279.5847 250.5700
280.0668 263.5926
280.5489 278.1046
281.0310 294.2697
281.5132 312.2103
281.9953 332.0436
282.4774 353.2277
282.9595 375.6794
283.4416 399.7579
283.9237 425.3246
284.4059 452.5299
284.8880 482.4892
285.3701 515.7668
285.8522 551.6093
286.3343 589.1981
286.8164 628.4382
287.2986 668.4877
287.7807 710.0396
288.2628 752.2930
288.7449 792.8854
289.2270 833.3729
289.7091 868.6937
290.1913 898.1386
290.6734 920.8285
291.1555 932.0643
291.6376 930.8512
292.1197 916.4393
292.6018 885.0966
293.0840 833.1029
293.5661 772.3240
294.0482 706.8450
294.5303 639.0753
295.0124 572.1744
295.4945 506.1658
295.9767 442.9957
296.4588 385.8350
296.9409 334.4741
297.4230 289.8623
297.9051 254.1606
298.3872 224.6006
298.8694 198.8469
299.3515 176.5984
299.8336 157.2684
300.3157 140.1186
300.7978 125.1138
301.2799 111.9530
301.7621 100.8492
302.2442 91.44406
302.7263 83.67324
303.2084 77.62646
303.6905 72.59679
304.1726 67.77958
304.6548 63.15955
305.1369 59.42667
305.6190 57.07195
306.1011 55.46873
306.5832 54.19961
307.0653 53.22980
307.5475 52.52935
308.0296 51.99493
308.5117 51.64289
308.9938 51.80235
309.4759 52.80375
309.9580 53.99417
310.4402 55.07823
310.9223 56.02699
311.4044 56.70833
311.8865 56.97282
312.3686 56.87437
312.8507 56.60892
313.3329 56.08359
313.8150 55.47917
314.2971 54.74700
314.7792 54.02780
315.2613 53.56876
315.7434 53.44947
316.2256 53.65046
316.7077 54.10912
317.1898 54.75084
317.6719 55.95157
318.1540 57.98761
318.6361 60.58775
319.1183 63.49188
319.6004 66.60512
320.0825 70.13273
320.5646 74.26256
321.0467 78.94066
321.5288 84.24823
322.0110 90.29745
322.4931 97.07497
322.9752 104.4090
323.4573 112.2226
323.9394 121.1476
324.4215 132.0591
324.9037 144.8645
325.3858 158.0726
325.8679 171.4580
326.3500 185.1680
326.8321 199.8737
327.3142 215.2844
327.7964 229.5682
328.2785 242.6019
328.7606 253.7940
329.2427 260.6821
329.7248 263.9120
330.2069 260.9752
330.6891 249.7433
331.1712 232.0872
331.6533 211.4111
332.1354 187.7449
332.6175 162.7751
333.0996 139.5580
333.5818 117.6856
334.0639 98.57224
334.5460 83.90151
335.0281 72.11751
335.5102 61.97266
335.9923 53.18990
336.4745 45.71289
336.9566 39.54366
337.4387 34.74397
337.9208 30.63963
338.4029 27.31461
338.8850 24.43056
339.3671 21.55096
339.8492 18.59471
340.3314 16.16067
340.8135 14.99470
341.2956 14.87096
341.7777 14.39119
342.2598 13.03819
342.7419 11.67125
343.2241 11.06206
343.7062 11.09234
344.1883 11.22419
344.6704 11.20788
345.1525 11.11393
345.6346 11.09005
346.1168 11.14529
346.5989 11.26471
347.0810 11.51619
347.5631 11.81918
348.0452 12.02725
348.5273 12.11584
349.0095 12.08176
349.4916 11.98274
349.9737 11.82575
350.4558 11.33207
350.9379 10.18290
351.4200 8.718845
351.9022 7.518185
352.3843 6.684830
352.8664 5.911259
353.3485 4.987949
353.8306 3.956509
354.3127 2.965302
354.7949 2.010414
355.2770 1.180698
355.7591 0.6155890
356.2412 0.3062590
356.7233 1.4229000E-02
357.2054 0.3694190
357.6876 0.7815700
358.1697 1.127762
358.6518 1.396320
359.1339 1.598869
359.6160 1.722225
360.0981 1.779255
360.5803 1.830307
361.0624 1.878860
361.5445 1.925701
362.0266 1.966629
362.5087 2.003403
362.9908 2.044407
363.4730 2.090416
363.9551 2.146900
364.4372 2.239361
364.9193 2.430004
365.4014 2.552135
365.8835 2.537498
366.3657 2.405235
366.8478 2.140915
367.3299 1.703407
367.8120 1.283199
368.2941 1.217194
368.7762 1.579597
369.2584 1.931725
369.7405 2.316925
370.2226 2.604851
370.7047 2.611080
371.1868 2.330990
371.6689 1.994537
372.1511 1.810173
372.6332 1.786083
373.1153 1.685936
373.5974 1.372917
374.0795 1.098957
374.5616 1.070854
375.0438 1.184959
375.5259 1.250248
376.0080 1.154312
376.4901 0.9077910
376.9722 0.7012630
377.4543 0.8711740
377.9365 0.7239270
378.4186 6.7486003E-02
378.9007 1.045441
379.3828 1.665573
379.8649 1.799641
380.3470 1.822166
380.8292 2.275017
381.3113 3.385571
381.7934 4.235771
382.2755 4.676743
382.7576 5.037201
383.2397 5.498993
383.7219 6.060123
384.2040 6.615650
384.6861 7.062527
385.1682 7.403973
385.6503 7.902061
386.1324 8.744972
386.6146 9.619461
387.0967 10.37535
387.5788 11.16127
388.0609 12.16254
388.5430 13.45587
389.0251 15.00073
389.5073 16.76693
389.9894 18.96798
390.4715 20.94206
390.9536 22.34189
391.4357 23.77309
391.9178 25.72136
392.4000 28.16074
392.8821 30.64272
393.3642 32.64309
393.8463 34.13655
394.3284 36.12870
394.8105 38.83086
395.2927 41.86351
395.7748 45.17548
396.2569 48.69210
396.7390 52.38099
397.2211 56.28568
397.7032 60.22205
398.1854 63.80245
398.6675 67.09884
399.1496 69.84834
399.6317 71.92467
400.1138 73.47041
400.5959 74.55563
401.0781 75.19154
401.5602 75.30972
402.0423 74.40370
402.5244 72.63815
403.0065 71.80479
403.4886 72.01734
403.9708 73.43327
404.4529 76.13068
404.9350 79.95346
405.4171 84.57218
405.8992 89.99599
406.3813 96.03961
406.8635 102.7911
407.3456 110.4110
407.8277 117.4569
408.3098 124.3392
408.7919 129.5566
409.2740 130.9459
409.7562 128.0453
410.2383 122.2351
410.7204 112.9721
411.2025 101.3363
411.6846 90.07888
412.1667 79.49392
412.6489 70.43402
413.1310 64.24169
413.6131 60.73003
414.0952 58.63298
414.5773 58.30441
415.0594 58.90385
415.5416 60.03714
416.0237 61.53917
416.5058 62.74376
416.9879 63.38121
417.4700 63.30260
417.9521 61.70668
418.4343 58.35844
418.9164 54.08607
419.3985 48.52386
419.8806 42.33783
420.3627 36.41707
420.8448 31.03448
421.3270 26.20626
421.8091 21.95680
422.2912 18.37750
422.7733 15.27908
423.2554 12.62124
423.7375 10.45278
424.2197 9.065281
424.7018 8.265987
425.1839 7.482491
425.6660 6.266747
426.1481 4.711014
426.6302 3.546593
427.1124 3.020363
427.5945 2.636566
428.0766 2.504871
428.5587 2.426563
429.0408 2.192795
429.5229 1.745087
430.0051 1.205215
430.4872 0.6741140
430.9693 6.1230000E-02
431.4514 0.1225010
431.9335 0.8823740
432.4156 1.638477
432.8978 1.414448
433.3799 0.4542080
433.8620 0.5764050
434.3441 1.356186
434.8262 1.845951
435.3083 1.819172
435.7905 0.9735260
436.2726 0.3350410
436.7547 0.5557630
437.2368 1.040443
437.7189 1.266941
438.2010 1.129753
438.6832 0.8715630
439.1653 0.6393360
439.6474 0.4536130
440.1295 0.4104770
440.6116 0.5842590
441.0938 0.7885250
441.5759 0.9668690
442.0580 1.070824
442.5401 0.8853490
443.0222 1.1341000E-02
443.5043 0.9423870
443.9865 1.256668
444.4686 1.004181
444.9507 0.8725510
445.4328 1.189911
445.9149 1.820728
446.3970 2.454536
446.8792 3.061119
447.3613 3.743618
447.8434 4.589230
448.3255 5.499458
448.8076 6.369434
449.2897 7.181400
449.7719 7.920647
450.2540 8.539951
450.7361 9.028294
451.2182 9.761757
451.7003 10.75698
452.1824 11.93480
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