#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:21:28 +0300 (Thu, 24 May 2018) $
#$Revision: 670 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300005.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_2300005
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 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            R050402.rod
_rod_data_source.block           3500000
_rod_database.code               2300005
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
128.0302 0.0000000E+00
128.5123 3.722290
128.9944 7.181473
129.4765 6.666763
129.9586 1.848831
130.4407 1.281479
130.9229 2.124084
131.4050 1.749466
131.8871 0.6195980
132.3692 1.305222
132.8513 3.963287
133.3334 6.852356
133.8156 9.626602
134.2977 12.75412
134.7798 17.05099
135.2619 22.32010
135.7440 28.54004
136.2261 35.54712
136.7083 43.49969
137.1904 52.32355
137.6725 62.26419
138.1546 73.60001
138.6367 86.28424
139.1188 100.6747
139.6010 116.9948
140.0831 135.1524
140.5652 154.9336
141.0473 176.1089
141.5294 199.4718
142.0115 225.8127
142.4937 255.8578
142.9758 287.6112
143.4579 321.3640
143.9400 357.6829
144.4221 392.6347
144.9042 427.6479
145.3864 460.6190
145.8685 487.1859
146.3506 506.7967
146.8327 521.2448
147.3148 530.6010
147.7969 531.6840
148.2791 534.6435
148.7612 538.2633
149.2433 543.7610
149.7254 554.2126
150.2075 572.1579
150.6896 592.7260
151.1718 614.2654
151.6539 640.4001
152.1360 662.5671
152.6181 678.5952
153.1002 690.3051
153.5823 703.0079
154.0645 714.3922
154.5466 728.7181
155.0287 747.8211
155.5108 771.2316
155.9929 800.4878
156.4750 835.4769
156.9572 876.2422
157.4393 922.5269
157.9214 975.7567
158.4035 1033.971
158.8856 1096.062
159.3677 1165.909
159.8499 1235.750
160.3320 1307.903
160.8141 1380.264
161.2962 1439.694
161.7783 1487.199
162.2604 1516.724
162.7426 1523.297
163.2247 1503.948
163.7068 1462.999
164.1889 1396.294
164.6710 1305.781
165.1531 1209.445
165.6353 1106.643
166.1174 1005.858
166.5995 916.2281
167.0816 840.4537
167.5637 777.1309
168.0458 726.1320
168.5280 687.8189
169.0101 658.6947
169.4922 640.6984
169.9743 630.0315
170.4564 621.5567
170.9385 614.9528
171.4207 608.5749
171.9028 600.6853
172.3849 591.1957
172.8670 581.7211
173.3491 572.2505
173.8312 563.6340
174.3134 557.6527
174.7955 556.2332
175.2776 558.4534
175.7597 563.8115
176.2418 571.6808
176.7239 582.3977
177.2061 597.4159
177.6882 616.3000
178.1703 636.4110
178.6524 656.6763
179.1345 677.1129
179.6166 697.7996
180.0988 718.6600
180.5809 739.0503
181.0630 759.3380
181.5451 780.1697
182.0272 800.6392
182.5093 821.1508
182.9915 841.1570
183.4736 859.6431
183.9557 877.2473
184.4378 891.3911
184.9199 899.0656
185.4020 900.3384
185.8842 896.2325
186.3663 888.7756
186.8484 877.0175
187.3305 857.2981
187.8126 828.4698
188.2947 793.4528
188.7769 755.2449
189.2590 713.9841
189.7411 672.6645
190.2232 631.7391
190.7053 591.6299
191.1874 553.9150
191.6696 518.1608
192.1517 485.0780
192.6338 455.8304
193.1159 430.4437
193.5980 407.8708
194.0801 387.7709
194.5623 370.1599
195.0444 354.2113
195.5265 339.9956
196.0086 327.3963
196.4907 316.1900
196.9728 306.3650
197.4550 297.9568
197.9371 290.7957
198.4192 284.8624
198.9013 281.1971
199.3834 280.2411
199.8655 281.2257
200.3477 281.9998
200.8298 282.1993
201.3119 283.8909
201.7940 288.3901
202.2761 295.8022
202.7582 304.7322
203.2404 314.8945
203.7225 326.6161
204.2046 340.9043
204.6867 357.9456
205.1688 376.9897
205.6509 397.8472
206.1331 420.9697
206.6152 443.9253
207.0973 467.3846
207.5794 490.1162
208.0615 509.0653
208.5436 525.2578
209.0258 535.0281
209.5079 536.6445
209.9900 530.6649
210.4721 513.8629
210.9542 484.2596
211.4363 444.2456
211.9185 400.6383
212.4006 351.2784
212.8827 302.5952
213.3648 259.3668
213.8469 221.5655
214.3290 187.3232
214.8112 156.2718
215.2933 128.8332
215.7754 105.7878
216.2575 88.11763
216.7396 72.91409
217.2217 58.39856
217.7038 43.83659
218.1860 32.54044
218.6681 25.97878
219.1502 22.71718
219.6323 17.36765
220.1144 8.622971
220.5965 0.1229400
221.0787 5.806854
221.5608 8.097519
222.0429 10.73921
222.5250 14.22531
223.0071 18.19359
223.4892 21.15338
223.9714 22.93257
224.4535 24.02832
224.9356 24.60924
225.4177 24.27313
225.8998 24.43416
226.3819 25.50323
226.8641 27.08119
227.3462 27.73587
227.8283 27.28139
228.3104 26.19666
228.7925 24.67538
229.2746 22.51125
229.7568 20.36783
230.2389 18.43054
230.7210 16.49078
231.2031 13.93495
231.6852 10.69154
232.1673 6.949127
232.6495 2.771164
233.1316 2.053543
233.6137 6.804138
234.0958 11.25844
234.5779 15.62015
235.0600 20.45398
235.5422 26.19612
236.0243 31.85428
236.5064 36.97375
236.9885 41.26846
237.4706 45.66113
237.9527 50.10483
238.4349 54.62080
238.9170 59.18124
239.3991 63.63704
239.8812 68.35773
240.3633 73.40598
240.8454 78.43236
241.3276 84.68660
241.8097 92.45886
242.2918 101.2708
242.7739 109.9140
243.2560 117.6715
243.7381 126.3639
244.2203 136.6061
244.7024 148.3536
245.1845 161.7494
245.6666 176.7003
246.1487 193.3153
246.6308 212.0931
247.1130 232.9873
247.5951 256.2415
248.0772 281.9893
248.5593 310.9918
249.0414 340.3527
249.5235 371.0192
250.0057 401.3941
250.4878 430.0449
250.9699 459.5332
251.4520 482.9128
251.9341 498.9557
252.4162 509.1407
252.8984 504.8072
253.3805 482.5350
253.8626 448.0923
254.3447 409.6410
254.8268 363.4171
255.3089 319.6172
255.7911 281.0659
256.2732 247.5127
256.7553 219.5826
257.2374 197.6482
257.7195 180.9207
258.2017 168.6586
258.6838 161.6562
259.1659 157.0680
259.6480 154.2416
260.1301 153.1939
260.6122 153.9650
261.0944 156.5258
261.5765 160.9716
262.0586 167.3784
262.5407 175.6555
263.0228 186.1049
263.5049 198.9575
263.9871 214.2581
264.4692 230.0876
264.9513 246.2088
265.4334 263.4485
265.9155 283.1581
266.3976 305.5593
266.8798 328.5870
267.3619 352.0638
267.8440 375.9577
268.3261 398.6753
268.8082 420.8023
269.2903 440.4544
269.7725 455.7650
270.2546 466.1413
270.7367 474.1033
271.2188 479.7380
271.7009 483.1771
272.1830 484.5937
272.6652 483.2806
273.1473 481.8491
273.6294 481.8307
274.1115 483.2085
274.5936 486.1951
275.0757 490.7351
275.5579 496.9490
276.0400 505.3014
276.5221 516.0650
277.0042 527.8355
277.4863 539.2908
277.9684 550.1965
278.4506 563.7514
278.9327 579.9131
279.4148 598.8940
279.8969 620.6909
280.3790 645.2380
280.8611 672.5024
281.3433 702.2390
281.8254 734.6881
282.3075 770.9288
282.7896 810.9857
283.2717 855.4755
283.7538 904.6057
284.2360 958.2343
284.7181 1018.580
285.2002 1086.835
285.6823 1162.910
286.1644 1246.862
286.6465 1338.918
287.1287 1435.166
287.6108 1532.856
288.0929 1631.585
288.5750 1724.648
289.0571 1814.283
289.5392 1896.781
290.0214 1958.413
290.5035 1999.836
290.9856 2015.056
291.4677 1997.083
291.9498 1946.329
292.4319 1866.897
292.9141 1753.202
293.3962 1615.003
293.8783 1468.758
294.3604 1314.929
294.8425 1166.133
295.3246 1029.029
295.8068 903.6644
296.2889 793.2483
296.7710 698.8279
297.2531 617.3786
297.7352 546.1895
298.2173 485.2555
298.6995 431.9620
299.1816 386.4345
299.6637 347.4115
300.1458 313.6048
300.6279 284.8687
301.1100 260.3216
301.5922 239.7602
302.0743 222.8814
302.5564 208.5362
303.0385 196.0536
303.5206 185.5726
304.0027 177.1963
304.4849 171.1916
304.9670 166.7017
305.4491 163.3190
305.9312 160.8895
306.4133 159.0361
306.8954 157.4981
307.3776 156.5503
307.8597 156.6657
308.3418 157.8997
308.8239 159.4852
309.3060 161.3475
309.7881 163.1534
310.2703 164.3539
310.7524 164.6221
311.2345 164.2731
311.7166 163.5572
312.1987 162.4786
312.6808 160.8365
313.1630 158.1366
313.6451 154.9118
314.1272 151.6887
314.6093 148.4925
315.0914 145.5818
315.5735 143.0968
316.0557 140.9999
316.5378 139.2281
317.0199 137.1338
317.5020 135.7761
317.9841 135.9756
318.4662 138.4475
318.9484 141.6440
319.4305 144.7971
319.9126 148.2358
320.3947 152.8531
320.8768 159.0201
321.3589 166.4034
321.8411 174.6397
322.3232 182.8500
322.8053 193.7241
323.2874 208.0084
323.7695 225.2397
324.2516 244.6773
324.7338 267.0965
325.2159 290.8816
325.6980 315.8823
326.1801 342.5585
326.6622 368.6407
327.1443 396.6887
327.6265 423.0890
328.1086 444.3050
328.5907 464.3532
329.0728 474.4731
329.5549 473.6341
330.0370 461.7542
330.5192 438.6940
331.0013 397.8736
331.4834 351.3264
331.9655 306.3813
332.4476 260.9534
332.9297 220.5357
333.4119 186.1476
333.8940 157.2927
334.3761 132.5471
334.8582 112.9258
335.3403 96.60422
335.8224 83.02347
336.3046 72.69371
336.7867 63.52718
337.2688 55.44449
337.7509 48.46123
338.2330 42.42139
338.7151 37.36206
339.1973 33.29167
339.6794 30.38890
340.1615 28.74028
340.6436 26.93774
341.1257 24.92801
341.6078 22.93568
342.0899 21.24084
342.5721 19.88910
343.0542 18.67957
343.5363 17.42180
344.0184 16.28767
344.5005 16.25224
344.9826 17.45982
345.4648 18.73390
345.9469 18.71854
346.4290 17.62494
346.9111 17.23819
347.3932 18.12233
347.8753 19.56410
348.3575 20.32623
348.8396 20.41965
349.3217 19.98906
349.8038 19.01877
350.2859 17.59944
350.7680 15.87471
351.2502 13.78889
351.7323 11.67542
352.2144 10.00522
352.6965 8.632538
353.1786 7.175613
353.6607 5.161728
354.1429 3.087418
354.6250 1.599823
355.1071 0.7370300
355.5892 0.1510470
356.0713 0.3679050
356.5534 0.7938390
357.0356 1.084106
357.5177 0.9154360
357.9998 0.8660350
358.4819 1.512527
358.9640 2.729401
359.4461 3.791313
359.9283 4.280746
360.4104 4.475334
360.8925 4.576454
361.3746 4.499405
361.8567 4.564217
362.3388 5.172989
362.8210 6.024796
363.3031 6.456451
363.7852 5.739525
364.2673 4.973396
364.7494 4.767441
365.2315 5.424057
365.7137 5.759666
366.1958 5.212296
366.6779 4.334213
367.1600 3.772285
367.6421 3.915970
368.1242 4.052170
368.6064 4.000412
369.0885 3.745132
369.5706 3.615402
370.0527 3.748909
370.5348 3.900452
371.0169 3.898048
371.4991 3.523834
371.9812 3.377335
372.4633 3.680206
372.9454 4.205139
373.4275 4.172058
373.9096 3.276352
374.3918 2.408607
374.8739 2.034966
375.3560 2.322052
375.8381 2.237549
376.3202 1.787788
376.8023 1.052483
377.2845 4.3708999E-02
377.7666 1.289719
378.2487 2.594208
378.7308 3.626083
379.2129 4.503120
379.6950 6.055801
380.1772 8.372383
380.6593 10.70045
381.1414 12.38273
381.6235 13.48789
382.1056 14.49949
382.5877 15.37369
383.0699 16.30395
383.5520 17.88293
384.0341 20.07883
384.5162 22.07498
384.9983 23.04497
385.4804 23.49818
385.9626 24.51417
386.4447 26.20610
386.9268 28.42288
387.4089 31.07426
387.8910 34.14389
388.3731 37.53769
388.8553 41.02399
389.3374 44.94075
389.8195 49.52544
390.3016 54.72710
390.7837 60.68236
391.2658 68.21029
391.7480 76.15988
392.2301 83.29758
392.7122 88.74276
393.1943 94.06210
393.6764 99.68943
394.1585 105.7213
394.6407 112.3061
395.1228 120.0702
395.6049 127.9820
396.0870 135.4798
396.5691 142.1272
397.0512 149.4426
397.5334 158.7110
398.0155 168.5201
398.4976 176.9795
398.9797 183.3268
399.4618 189.0001
399.9439 194.0270
400.4261 198.4081
400.9082 202.9735
401.3903 206.5899
401.8724 211.4566
402.3545 218.9384
402.8366 228.9776
403.3188 241.6614
403.8009 257.5515
404.2830 275.8401
404.7651 294.5268
405.2472 313.1976
405.7293 332.9645
406.2115 355.3202
406.6936 380.2558
407.1757 402.6148
407.6578 423.8676
408.1399 438.6461
408.6220 441.4902
409.1042 432.4434
409.5863 411.9743
410.0684 376.3022
410.5505 332.3625
411.0326 292.8932
411.5147 257.8235
411.9969 229.4072
412.4790 209.8500
412.9611 197.7300
413.4432 190.4343
413.9253 188.0122
414.4074 188.4590
414.8896 190.8336
415.3717 194.4693
415.8538 197.7192
416.3359 201.9282
416.8180 203.8951
417.3001 201.0279
417.7823 193.2446
418.2644 181.0065
418.7465 161.3241
419.2286 138.6241
419.7107 117.2797
420.1928 97.38039
420.6750 79.96114
421.1571 65.72407
421.6392 54.29524
422.1213 44.89687
422.6034 37.99857
423.0855 32.39378
423.5677 27.74903
424.0498 24.35671
424.5319 21.16787
425.0140 17.97451
425.4961 14.91762
425.9782 12.17412
426.4604 9.808632
426.9425 7.701141
427.4246 5.762909
427.9067 4.013962
428.3888 2.856827
428.8709 2.608261
429.3531 2.443130
429.8352 1.822311
430.3173 0.5821380
430.7994 0.4382320
431.2815 1.103516
431.7636 1.588669
432.2458 2.346100
432.7279 3.441681
433.2100 4.339386
433.6921 4.744720
434.1742 4.762421
434.6563 4.813904
435.1385 4.876404
435.6206 4.931854
436.1027 5.168762
436.5848 5.441025
437.0669 5.213181
437.5490 4.199097
438.0312 3.059586
438.5133 2.711182
438.9954 2.885391
439.4775 2.818665
439.9596 2.020798
440.4417 0.8631590
440.9239 0.3443150
441.4060 1.586639
441.8881 2.940781
442.3702 4.670349
442.8523 6.416656
443.3344 7.839890
443.8166 8.435989
444.2987 9.179306
444.7808 10.47853
445.2629 12.16502
445.7450 13.76161
446.2271 14.58051
446.7093 15.76184
447.1914 17.87294
447.6735 21.34685
448.1556 24.37129
448.6377 26.41507
449.1198 28.33350
449.6020 31.01747
450.0841 34.66626
450.5662 38.53307
451.0483 42.49539
451.5304 46.60867
452.0125 50.96022
452.4947 55.53810
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