#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:22:36 +0300 (Thu, 24 May 2018) $
#$Revision: 689 $
#$URL: svn://172.16.1.111/rod/cif/2/30/00/2300006.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_2300006
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        R060054
_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            R060054.rod
_rod_data_source.block           3500000
_rod_database.code               2300006
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
94.30859 0.0000000E+00
94.79071 2.753410
95.27283 4.250015
95.75494 6.250671
96.23706 8.889931
96.71918 10.90338
97.20129 13.28296
97.68341 13.87146
98.16553 11.28732
98.64764 7.395245
99.12976 3.767647
99.61188 0.8424300
100.0940 1.386383
100.5761 2.711594
101.0582 3.083443
101.5403 2.932831
102.0225 2.467819
102.5046 1.744827
102.9867 0.8277740
103.4688 0.2584610
103.9509 1.458740
104.4330 3.080627
104.9152 5.158081
105.3973 7.417984
105.8794 9.404663
106.3615 10.96530
106.8436 12.62357
107.3257 14.71658
107.8079 17.43039
108.2900 19.31499
108.7721 19.47484
109.2542 19.05412
109.7363 19.78629
110.2184 21.43491
110.7006 24.42319
111.1827 28.86859
111.6648 35.05354
112.1469 42.05527
112.6290 50.26797
113.1111 59.11784
113.5933 67.90164
114.0754 76.36841
114.5575 84.75548
115.0396 93.16043
115.5217 102.1949
116.0038 110.6148
116.4860 117.8238
116.9681 124.0966
117.4502 130.4181
117.9323 138.0367
118.4144 145.3558
118.8965 151.1960
119.3786 154.0339
119.8608 156.4431
120.3429 159.3438
120.8250 162.7649
121.3071 166.6745
121.7892 171.7405
122.2713 177.1569
122.7535 181.9576
123.2356 185.3223
123.7177 188.1700
124.1998 190.9150
124.6819 193.6173
125.1640 197.0598
125.6462 202.0165
126.1283 208.2438
126.6104 215.2307
127.0925 222.5530
127.5746 230.6042
128.0567 239.7648
128.5389 250.0908
129.0210 261.6927
129.5031 275.2985
129.9852 290.5141
130.4673 305.2408
130.9494 317.7599
131.4316 328.5994
131.9137 337.3669
132.3958 343.7274
132.8779 350.9050
133.3600 358.9110
133.8421 367.6583
134.3243 376.7103
134.8064 385.6092
135.2885 394.3477
135.7706 404.0182
136.2527 414.7733
136.7348 426.5144
137.2170 438.9655
137.6991 452.4100
138.1812 465.7805
138.6633 478.2772
139.1454 489.9082
139.6275 501.1580
140.1097 511.6891
140.5918 521.7843
141.0739 532.9192
141.5560 545.0630
142.0381 558.0044
142.5202 571.6820
143.0023 585.7819
143.4845 601.1436
143.9666 618.1013
144.4487 636.8542
144.9308 654.6605
145.4129 670.7922
145.8951 686.8667
146.3772 705.2085
146.8593 726.4646
147.3414 748.6672
147.8235 771.2070
148.3056 794.2867
148.7878 817.7437
149.2699 841.2626
149.7520 865.6055
150.2341 891.4421
150.7162 920.9925
151.1983 950.1975
151.6805 977.9670
152.1626 1001.769
152.6447 1028.029
153.1268 1058.607
153.6089 1091.661
154.0910 1123.877
154.5732 1154.524
155.0553 1185.065
155.5374 1215.539
156.0195 1244.960
156.5016 1276.195
156.9837 1310.295
157.4659 1346.283
157.9480 1382.278
158.4301 1418.084
158.9122 1453.418
159.3943 1487.629
159.8764 1519.821
160.3586 1552.260
160.8407 1586.157
161.3228 1620.845
161.8049 1654.474
162.2870 1686.888
162.7691 1717.775
163.2513 1746.982
163.7334 1774.901
164.2155 1800.580
164.6976 1823.402
165.1797 1843.572
165.6618 1861.980
166.1440 1879.708
166.6261 1895.370
167.1082 1907.713
167.5903 1915.580
168.0724 1920.932
168.5545 1925.665
169.0367 1929.314
169.5188 1929.190
170.0009 1922.606
170.4830 1911.825
170.9651 1899.386
171.4472 1887.026
171.9293 1872.515
172.4115 1853.684
172.8936 1830.750
173.3757 1805.509
173.8578 1778.461
174.3399 1750.334
174.8220 1721.949
175.3042 1693.700
175.7863 1665.359
176.2684 1635.706
176.7505 1604.723
177.2326 1574.389
177.7147 1546.764
178.1969 1521.112
178.6790 1496.495
179.1611 1472.588
179.6432 1449.371
180.1253 1427.481
180.6074 1407.306
181.0896 1386.824
181.5717 1362.965
182.0538 1337.076
182.5359 1312.528
183.0180 1291.795
183.5001 1273.593
183.9823 1255.838
184.4644 1238.712
184.9465 1221.702
185.4286 1204.515
185.9107 1187.064
186.3928 1169.648
186.8750 1151.753
187.3571 1133.991
187.8392 1118.168
188.3213 1104.654
188.8034 1092.112
189.2855 1079.711
189.7677 1067.373
190.2498 1053.558
190.7319 1036.939
191.2140 1018.077
191.6961 999.9492
192.1782 982.7941
192.6604 965.9858
193.1425 948.5956
193.6246 930.7045
194.1067 913.5753
194.5888 898.8934
195.0709 886.3693
195.5531 871.2861
196.0352 853.0681
196.5173 832.9328
196.9994 812.4877
197.4815 791.6953
197.9636 771.0289
198.4458 750.9409
198.9279 731.4284
199.4100 710.0209
199.8921 685.9415
200.3742 660.8361
200.8563 638.0938
201.3385 617.8845
201.8206 597.7391
202.3027 576.3105
202.7848 553.3928
203.2669 530.7807
203.7490 508.4785
204.2311 486.3680
204.7133 464.1090
205.1954 441.5962
205.6775 419.4282
206.1596 397.7647
206.6417 376.4449
207.1238 356.4356
207.6060 338.0421
208.0881 320.5331
208.5702 302.0922
209.0523 282.2369
209.5344 262.9108
210.0165 245.1043
210.4987 228.9427
210.9808 213.3672
211.4629 198.3922
211.9450 183.9775
212.4271 170.1232
212.9092 156.7012
213.3914 144.1405
213.8735 132.7202
214.3556 122.7798
214.8377 113.0385
215.3198 103.5418
215.8019 94.24390
216.2841 85.31946
216.7662 76.82281
217.2483 68.48151
217.7304 59.93561
218.2125 50.74524
218.6946 43.05981
219.1768 37.18567
219.6589 32.74725
220.1410 28.67676
220.6231 25.23694
221.1052 21.66266
221.5873 17.38989
222.0695 11.83948
222.5516 7.375793
223.0337 4.388123
223.5158 2.359436
223.9979 0.1245120
224.4800 3.276001
224.9622 6.496277
225.4443 9.643433
225.9264 13.23102
226.4085 15.39508
226.8906 15.43152
227.3727 14.32629
227.8549 14.57220
228.3370 17.17505
228.8191 19.46741
229.3012 20.20685
229.7833 18.50488
230.2654 17.61963
230.7476 18.01477
231.2297 19.04993
231.7118 19.25476
232.1939 18.26099
232.6760 17.03253
233.1581 15.99377
233.6402 15.45117
234.1224 14.26538
234.6045 12.18799
235.0866 9.551514
235.5687 7.135498
236.0508 5.296204
236.5329 3.102234
237.0151 0.2059330
237.4972 3.527527
237.9793 7.599243
238.4614 12.51514
238.9435 17.56824
239.4256 21.31714
239.9078 22.85645
240.3899 24.47852
240.8720 26.85693
241.3541 29.91156
241.8362 34.11597
242.3183 40.24097
242.8005 47.16193
243.2826 52.79144
243.7647 55.76819
244.2468 59.63220
244.7289 65.71466
245.2110 74.66199
245.6932 83.17944
246.1753 91.07086
246.6574 98.65735
247.1395 106.4756
247.6216 114.5792
248.1037 122.6326
248.5859 130.3029
249.0680 137.1633
249.5501 145.6650
250.0322 156.6974
250.5143 168.6570
250.9964 179.2438
251.4786 187.4120
251.9607 196.1639
252.4428 206.6335
252.9249 219.0206
253.4070 230.5005
253.8891 240.3805
254.3713 250.0070
254.8534 261.1064
255.3355 274.2531
255.8176 287.5408
256.2997 300.7784
256.7818 313.8746
257.2639 326.4325
257.7461 338.0179
258.2282 349.6068
258.7103 362.0493
259.1924 375.5101
259.6745 389.7313
260.1566 404.5189
260.6388 420.0385
261.1209 435.4678
261.6030 450.7692
262.0851 466.2457
262.5672 482.0375
263.0493 498.4666
263.5315 514.7689
264.0136 530.7053
264.4957 546.3038
264.9778 562.5638
265.4599 579.5228
265.9420 596.8839
266.4242 614.1150
266.9063 631.2375
267.3884 648.7458
267.8705 666.8101
268.3526 685.3040
268.8347 703.9334
269.3169 722.4374
269.7990 741.2662
270.2811 761.1676
270.7632 782.3868
271.2453 802.8765
271.7274 822.4913
272.2096 841.1491
272.6917 859.2297
273.1738 876.6522
273.6559 894.3148
274.1380 913.1310
274.6201 933.6750
275.1023 952.7141
275.5844 969.7950
276.0665 985.3612
276.5486 1001.253
277.0307 1017.709
277.5128 1033.287
277.9950 1047.200
278.4771 1059.393
278.9592 1070.860
279.4413 1081.926
279.9234 1092.074
280.4055 1100.427
280.8877 1107.100
281.3698 1111.620
281.8519 1113.808
282.3340 1113.595
282.8161 1110.620
283.2982 1104.810
283.7804 1096.351
284.2625 1085.768
284.7446 1073.117
285.2267 1058.233
285.7088 1040.684
286.1909 1020.540
286.6731 999.1371
287.1552 976.6219
287.6373 952.6593
288.1194 926.2216
288.6015 897.3318
289.0836 869.1556
289.5658 843.7480
290.0479 819.8419
290.5300 791.8290
291.0121 759.5833
291.4942 726.7663
291.9763 696.9889
292.4585 670.1799
292.9406 644.0388
293.4227 618.3867
293.9048 592.9718
294.3869 567.3092
294.8690 541.3015
295.3512 516.0581
295.8333 491.8780
296.3154 468.9573
296.7975 447.0876
297.2796 426.7597
297.7617 407.1307
298.2439 386.5362
298.7260 365.3750
299.2081 345.2307
299.6902 327.6613
300.1723 312.0540
300.6544 296.0530
301.1366 279.1793
301.6187 262.7338
302.1008 248.8497
302.5829 237.0534
303.0650 224.9855
303.5471 210.2263
304.0293 194.8683
304.5114 182.4108
304.9935 173.4428
305.4756 165.2485
305.9577 154.8008
306.4398 143.0703
306.9220 132.2001
307.4041 123.4023
307.8862 115.7802
308.3683 108.0441
308.8504 100.1773
309.3326 92.91901
309.8147 87.27795
310.2968 82.62561
310.7789 77.94098
311.2610 73.16559
311.7431 68.02332
312.2252 61.85205
312.7073 54.78278
313.1895 48.45355
313.6716 44.26404
314.1537 41.10797
314.6358 37.90363
315.1179 33.96631
315.6000 30.28778
316.0822 27.57910
316.5643 25.63629
317.0464 23.61407
317.5285 20.88165
318.0106 18.08527
318.4927 15.69470
318.9749 13.84833
319.4570 12.26038
319.9391 10.88562
320.4212 9.693237
320.9033 8.565186
321.3854 7.568298
321.8676 6.539368
322.3497 5.331116
322.8318 3.758362
323.3139 2.497742
323.7960 1.980133
324.2781 1.798920
324.7603 1.346466
325.2424 0.2636110
325.7245 0.8511350
326.2066 1.827545
326.6887 2.636261
327.1708 3.391876
327.6530 4.562531
328.1351 5.455353
328.6172 5.459534
329.0993 3.533569
329.5814 1.825287
330.0635 0.5607910
330.5457 0.2647090
331.0278 0.7243960
331.5099 0.3757930
331.9920 1.5747000E-02
332.4741 0.2035220
332.9562 1.492798
333.4384 2.367981
333.9205 2.645294
334.4026 2.432953
334.8847 2.040802
335.3668 1.065643
335.8489 0.4866330
336.3311 0.9602970
336.8132 3.216797
337.2953 4.267792
337.7774 3.512604
338.2595 2.013214
338.7416 2.024048
339.2238 4.222778
339.7059 5.872070
340.1880 5.595032
340.6701 3.283783
341.1522 2.536804
341.6343 3.785980
342.1165 5.648315
342.5986 6.556763
343.0807 6.455414
343.5628 5.944763
344.0449 5.062653
344.5270 3.915833
345.0092 2.762482
345.4913 1.541931
345.9734 0.6316830
346.4555 0.5421450
346.9376 1.165222
347.4197 1.521606
347.9019 1.444122
348.3840 0.9927370
348.8661 2.1060000E-03
349.3482 1.481995
349.8303 2.683441
350.3124 3.041412
350.7946 2.775330
351.2767 2.498352
351.7588 2.315765
352.2409 1.963379
352.7230 0.9379880
353.2051 0.5411990
353.6873 1.832214
354.1694 2.466522
354.6515 2.811707
355.1336 3.411438
355.6157 4.289398
356.0978 5.032715
356.5800 5.211304
357.0621 5.073151
357.5442 4.982208
358.0263 5.044708
358.5084 5.220917
358.9905 5.312256
359.4727 5.416626
359.9548 6.053802
360.4369 8.448120
360.9190 11.02451
361.4011 12.23679
361.8832 10.67990
362.3654 9.763855
362.8475 11.56570
363.3296 15.19830
363.8117 18.62521
364.2938 21.30820
364.7759 23.31989
365.2581 24.47873
365.7402 24.43613
366.2223 24.61853
366.7044 25.44992
367.1865 26.83832
367.6686 28.49640
368.1508 30.38541
368.6329 32.30380
369.1150 34.21359
369.5971 36.15744
370.0792 38.25238
370.5613 40.71094
371.0435 43.04315
371.5256 45.00421
372.0077 46.25745
372.4898 47.88318
372.9719 49.88733
373.4540 52.17252
373.9361 54.71634
374.4182 57.84320
374.9004 60.64417
375.3825 62.72238
375.8646 63.96387
376.3467 65.02875
376.8288 65.82809
377.3109 66.50311
377.7931 67.18671
378.2752 67.79959
378.7573 68.66721
379.2394 69.97522
379.7215 71.65561
380.2036 73.28464
380.6858 74.89108
381.1679 76.19519
381.6500 76.88379
382.1321 76.99484
382.6142 76.87430
383.0963 76.48291
383.5785 75.94638
384.0606 75.55780
384.5427 75.32544
385.0248 75.05786
385.5069 74.78613
385.9890 74.37790
386.4712 73.41367
386.9533 71.88226
387.4354 70.39700
387.9175 69.65717
388.3996 69.45657
388.8817 69.36398
389.3639 69.16418
389.8460 68.94824
390.3281 68.78171
390.8102 68.71274
391.2923 68.84238
391.7744 69.19687
392.2566 69.78836
392.7387 70.68765
393.2208 72.27151
393.7029 73.58652
394.1850 73.94565
394.6671 73.70798
395.1493 73.71436
395.6314 74.52567
396.1135 75.43851
396.5956 76.12717
397.0777 76.55228
397.5598 76.92804
398.0420 76.82230
398.5241 76.81897
399.0062 77.62860
399.4883 80.32205
399.9704 82.87329
400.4525 84.68347
400.9347 85.77402
401.4168 87.22324
401.8989 89.48047
402.3810 91.67139
402.8631 93.28177
403.3452 94.18500
403.8274 94.73776
404.3095 95.04611
404.7916 95.03290
405.2737 94.35809
405.7558 92.76260
406.2379 91.10144
406.7201 89.78964
407.2022 88.83835
407.6843 87.03329
408.1664 84.32413
408.6485 81.15094
409.1306 78.03613
409.6128 74.96603
410.0949 71.58090
410.5770 67.79111
411.0591 63.71191
411.5412 59.39737
412.0233 54.79205
412.5055 50.56577
412.9876 47.48560
413.4697 45.13623
413.9518 42.50201
414.4339 39.49902
414.9160 36.11124
415.3982 31.82358
415.8803 27.14468
416.3624 23.13876
416.8445 21.03546
417.3266 19.39166
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