#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:08:31 +0300 (Thu, 24 May 2018) $
#$Revision: 875 $
#$URL: svn://172.16.1.111/rod/cif/2/20/00/2200005.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_2200005
loop_
_publ_author_name
'Downs, Gordon W.'
'Yang, Betty N.'
'Thompson, Richard M.'
'Wenz, Michelle D.'
'Andrade, Marcelo B.'
_publ_section_title
;
 Redetermination of durangite, NaAl(AsO~4~)F
;
_journal_coeditor_code           WM2690
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              86
_journal_page_last               87
_journal_paper_doi               10.1107/S160053681204384X
_journal_volume                  68
_journal_year                    2012
_chemical_compound_source        R120118
_chemical_formula_iupac
'(Na0.95 Li0.05) (Al0.91 Fe0.09) (As O4) (F0.73 O H0.27)'
_chemical_formula_moiety
'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27'
_chemical_formula_sum
'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27'
_chemical_formula_weight         208.88
_chemical_name_common            Durangite
_chemical_name_systematic
;
Sodium aluminium arsenate fluoride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.447(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5789(5)
_cell_length_b                   8.5071(6)
_cell_length_c                   7.0212(5)
_cod_database_code               2236705
_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            R120118.rod
_rod_data_source.block           3500000
_rod_database.code               2200005
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 2236705 COD http://www.crystallography.net/cod/2236705.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
190.2903 0.0000000E+00
190.7725 4.9727999E-02
191.2546 0.1592250
191.7367 0.8373570
192.2188 1.841110
192.7009 3.014633
193.1830 4.126526
193.6652 5.126755
194.1473 6.123901
194.6294 7.151901
195.1115 8.194748
195.5936 9.120056
196.0757 9.830246
196.5579 10.53348
197.0400 11.76202
197.5221 13.56953
198.0042 15.24626
198.4863 16.45828
198.9684 17.19534
199.4506 17.62592
199.9327 17.69250
200.4148 17.51910
200.8969 17.35063
201.3790 17.17656
201.8611 17.07666
202.3433 17.03177
202.8254 17.01581
203.3075 17.43030
203.7896 18.41940
204.2717 19.73312
204.7538 20.77356
205.2360 21.55820
205.7181 22.00674
206.2002 22.06793
206.6823 21.71457
207.1644 21.07370
207.6465 20.03119
208.1287 18.79712
208.6108 17.67459
209.0929 16.43726
209.5750 15.00500
210.0571 13.87485
210.5392 13.30133
211.0214 12.31754
211.5035 10.80200
211.9856 9.161835
212.4677 8.609528
212.9498 9.518127
213.4319 10.43353
213.9140 10.36023
214.3962 8.989777
214.8783 7.782135
215.3604 6.887360
215.8425 6.241150
216.3246 5.556061
216.8067 4.730347
217.2889 4.057098
217.7710 3.825439
218.2531 4.348541
218.7352 4.334381
219.2173 3.460480
219.6994 1.952179
220.1816 0.9185180
220.6637 0.4765930
221.1458 0.2799680
221.6279 0.1267090
222.1100 3.7537001E-02
222.5921 5.7799999E-02
223.0743 0.1677550
223.5564 0.2864380
224.0385 0.3271790
224.5206 0.1968990
225.0027 0.1467590
225.4848 0.3702090
225.9670 1.049805
226.4491 1.561798
226.9312 1.887543
227.4133 2.009827
227.8954 1.738312
228.3775 0.7228090
228.8597 0.1530760
229.3418 0.2278750
229.8239 1.080841
230.3060 1.824402
230.7881 1.669739
231.2702 0.8225710
231.7524 0.2750240
232.2345 0.1388550
232.7166 0.1787110
233.1987 0.3175960
233.6808 0.7331240
234.1629 0.8669740
234.6451 0.5962830
235.1272 1.4893000E-02
235.6093 0.5299990
236.0914 1.183807
236.5735 1.603027
237.0556 1.524780
237.5378 0.5210880
238.0199 6.4484000E-02
238.5020 0.5257260
238.9841 1.559021
239.4662 2.004028
239.9483 1.621735
240.4305 1.150970
240.9126 1.002625
241.3947 1.451599
241.8768 1.591980
242.3589 1.078522
242.8410 0.2461550
243.3232 0.3422550
243.8053 1.755615
244.2874 3.560699
244.7695 5.306946
245.2516 7.051575
245.7337 8.628540
246.2159 10.03851
246.6980 11.27310
247.1801 12.28986
247.6622 13.13321
248.1443 13.48026
248.6264 13.42239
249.1086 12.60214
249.5907 12.29865
250.0728 12.91183
250.5549 13.94739
251.0370 14.00226
251.5191 12.50656
252.0013 10.94574
252.4834 9.979492
252.9655 9.830872
253.4476 9.739105
253.9297 9.819489
254.4118 9.909882
254.8940 9.589447
255.3761 8.534393
255.8582 7.636749
256.3403 7.243469
256.8224 7.380188
257.3046 7.937866
257.7867 9.062531
258.2688 10.49014
258.7509 11.67215
259.2330 12.40457
259.7151 13.25247
260.1973 14.40955
260.6794 15.82651
261.1615 17.56473
261.6436 19.42374
262.1257 21.74664
262.6078 25.34378
263.0900 30.85120
263.5721 36.06445
264.0542 40.29993
264.5363 43.64612
265.0184 45.75626
265.5005 46.43137
265.9827 46.19064
266.4648 45.77176
266.9469 45.22528
267.4290 44.37338
267.9111 43.27377
268.3932 41.96555
268.8754 39.51346
269.3575 35.48688
269.8396 30.96982
270.3217 27.37814
270.8038 24.86929
271.2859 22.66959
271.7681 20.59097
272.2502 18.63837
272.7323 16.94910
273.2144 15.58899
273.6965 14.39481
274.1786 13.14203
274.6608 11.75189
275.1429 10.72156
275.6250 10.29163
276.1071 10.35980
276.5892 10.15546
277.0714 9.654144
277.5535 8.940063
278.0356 8.043854
278.5177 6.946686
278.9998 5.817780
279.4819 4.614105
279.9641 3.415070
280.4462 2.665283
280.9283 2.439636
281.4104 2.328217
281.8925 2.038727
282.3746 1.577301
282.8568 0.9740300
283.3389 0.1626890
283.8210 0.7422790
284.3031 1.331360
284.7852 1.554443
285.2673 1.753479
285.7495 2.294464
286.2316 3.096985
286.7137 3.435730
287.1958 3.195374
287.6779 2.555450
288.1600 1.705505
288.6422 0.6157840
289.1243 0.4681400
289.6064 1.308441
290.0885 1.941559
290.5706 2.502350
291.0527 2.910767
291.5349 3.438293
292.0170 4.686249
292.4991 6.585785
292.9812 8.483459
293.4633 9.915161
293.9454 11.02612
294.4276 12.17407
294.9097 13.30707
295.3918 14.73282
295.8739 16.98190
296.3560 19.91074
296.8381 22.95459
297.3203 25.58505
297.8024 28.15747
298.2845 31.42310
298.7666 35.42453
299.2487 40.00787
299.7308 45.40955
300.2130 51.39133
300.6951 57.16037
301.1772 61.77948
301.6593 66.29163
302.1414 72.25958
302.6235 79.61737
303.1057 87.93842
303.5878 96.83157
304.0699 106.3986
304.5520 116.6440
305.0341 127.5217
305.5162 139.0884
305.9984 151.4290
306.4805 164.4839
306.9626 178.6829
307.4447 194.3141
307.9268 211.1654
308.4089 228.7681
308.8911 247.1654
309.3732 266.0585
309.8553 284.9103
310.3374 303.8912
310.8195 324.0323
311.3016 345.4995
311.7838 368.2912
312.2659 392.6574
312.7480 418.5638
313.2301 445.9835
313.7122 474.5485
314.1943 504.9155
314.6765 537.8550
315.1586 573.2720
315.6407 611.5547
316.1228 653.1103
316.6049 697.5269
317.0870 746.4554
317.5692 800.2326
318.0513 858.6675
318.5334 921.2218
319.0155 988.3945
319.4976 1059.094
319.9797 1133.298
320.4619 1211.302
320.9440 1289.258
321.4261 1370.615
321.9082 1448.720
322.3903 1516.901
322.8724 1582.058
323.3546 1628.762
323.8367 1655.557
324.3188 1662.099
324.8009 1641.918
325.2830 1587.249
325.7651 1509.987
326.2473 1417.886
326.7294 1298.984
327.2115 1180.050
327.6936 1058.613
328.1757 938.0110
328.6578 829.1268
329.1400 732.3260
329.6221 646.8392
330.1042 571.7577
330.5863 509.0743
331.0684 453.2977
331.5505 405.8894
332.0327 365.3589
332.5148 329.0507
332.9969 297.2103
333.4790 269.1591
333.9611 244.3685
334.4432 223.0515
334.9254 204.1490
335.4075 188.5068
335.8896 174.7933
336.3717 161.1358
336.8538 147.1509
337.3359 134.3145
337.8180 123.1481
338.3001 113.7210
338.7823 105.5474
339.2644 98.87256
339.7465 93.14636
340.2286 88.19434
340.7107 84.33701
341.1928 79.49319
341.6750 72.86151
342.1571 65.14938
342.6392 59.65179
343.1213 56.58035
343.6034 54.13486
344.0855 50.94000
344.5677 47.14780
345.0498 44.06589
345.5319 41.85367
346.0140 40.20428
346.4961 38.89236
346.9782 37.93256
347.4604 36.88885
347.9425 35.33691
348.4246 33.48007
348.9067 32.03519
349.3888 31.01492
349.8709 30.49503
350.3531 30.79553
350.8352 31.78452
351.3173 32.87665
351.7994 33.89862
352.2815 34.66544
352.7636 34.75031
353.2458 34.18784
353.7279 33.87134
354.2100 34.69327
354.6921 36.20837
355.1742 37.66214
355.6563 38.77332
356.1385 39.83661
356.6206 41.05048
357.1027 42.43832
357.5848 44.06686
358.0669 46.01089
358.5490 48.21597
359.0312 50.65137
359.5133 53.41473
359.9954 56.24026
360.4775 58.92178
360.9596 61.57632
361.4417 64.39960
361.9239 67.23245
362.4060 70.47440
362.8881 74.34991
363.3702 78.90833
363.8523 83.97000
364.3344 89.59030
364.8166 95.64438
365.2987 102.0437
365.7808 108.6791
366.2629 115.5768
366.7450 122.5103
367.2271 129.4887
367.7093 137.4531
368.1914 147.1033
368.6735 157.3947
369.1556 167.7252
369.6377 177.0604
370.1198 187.4171
370.6020 199.4034
371.0841 212.5305
371.5662 225.1105
372.0483 236.9509
372.5304 248.2952
373.0125 259.5164
373.4947 271.4304
373.9768 280.6364
374.4589 287.0612
374.9410 290.9419
375.4231 292.8284
375.9052 293.2910
376.3874 290.2496
376.8695 282.8861
377.3516 271.1483
377.8337 257.1869
378.3158 240.5844
378.7979 222.5047
379.2801 203.8276
379.7622 184.3253
380.2443 165.7881
380.7264 148.2861
381.2085 131.9402
381.6906 116.7994
382.1728 102.9062
382.6549 90.34891
383.1370 79.64536
383.6191 70.45120
384.1012 61.79929
384.5833 53.40997
385.0655 45.79352
385.5476 39.86118
386.0297 35.31610
386.5118 31.42599
386.9939 27.95078
387.4760 24.82693
387.9582 22.01367
388.4403 19.49069
388.9224 17.07285
389.4045 14.54254
389.8866 12.07138
390.3687 9.881866
390.8509 8.068848
391.3330 6.586090
391.8151 5.618347
392.2972 5.023773
392.7793 4.200165
393.2614 2.309265
393.7436 0.4249270
394.2257 0.6330870
394.7078 0.3563230
395.1899 0.1347960
395.6720 0.5243230
396.1541 1.275299
396.6363 1.983521
397.1184 2.561249
397.6005 3.077820
398.0826 3.544708
398.5647 3.958527
399.0468 4.371948
399.5290 4.974396
400.0111 5.474731
400.4932 5.626495
400.9753 4.846375
401.4574 4.521912
401.9395 5.162292
402.4217 6.433197
402.9038 6.676025
403.3859 5.291748
403.8680 3.754852
404.3501 2.756836
404.8322 2.424286
405.3144 2.234985
405.7965 2.228638
406.2786 2.322968
406.7607 2.351624
407.2428 2.271118
407.7249 2.401917
408.2071 3.085846
408.6892 4.125336
409.1713 4.079956
409.6534 2.813324
410.1355 1.246796
410.6176 0.3143310
411.0998 0.1269230
411.5819 0.9479370
412.0640 2.460968
412.5461 4.186035
413.0282 5.387024
413.5103 6.109833
413.9925 6.666992
414.4746 7.011841
414.9567 7.390289
415.4388 8.325317
415.9209 9.940826
416.4030 11.43298
416.8852 11.95358
417.3673 11.94717
417.8494 12.14056
418.3315 13.08197
418.8136 14.10504
419.2957 14.56061
419.7779 14.59570
420.2600 15.20218
420.7421 17.23209
421.2242 19.77319
421.7063 22.12222
422.1884 24.13608
422.6706 26.07816
423.1527 27.99951
423.6348 29.91122
424.1169 31.84042
424.5990 33.83417
425.0811 35.82715
425.5633 37.77234
426.0454 39.64328
426.5275 41.62018
427.0096 43.80655
427.4917 46.02521
427.9738 48.18713
428.4560 50.50607
428.9381 52.29886
429.4202 53.49020
429.9023 54.07678
430.3844 54.33530
430.8665 54.69440
431.3487 53.47491
431.8308 49.08917
432.3129 41.32602
432.7950 35.32666
433.2771 31.44156
433.7592 28.59125
434.2414 25.29346
434.7235 21.62384
435.2056 18.46756
435.6877 16.12021
436.1698 14.46088
436.6519 13.28271
437.1341 12.58377
437.6162 12.21347
438.0983 12.40888
438.5804 12.77484
439.0625 12.38968
439.5446 10.76154
440.0268 9.535095
440.5089 10.58923
440.9910 13.12195
441.4731 15.46582
441.9552 16.70206
442.4373 17.65753
442.9195 18.85693
443.4016 20.31104
443.8837 21.76190
444.3658 22.97351
444.8479 24.20767
445.3300 25.64355
445.8122 27.18521
446.2943 29.11032
446.7764 31.65976
447.2585 34.63702
447.7406 37.54156
448.2227 40.12204
448.7049 42.84207
449.1870 45.74875
449.6691 48.70016
450.1512 52.61905
450.6333 57.97971
451.1154 63.69705
451.5976 68.59763
452.0797 72.16837
452.5618 76.64615
453.0439 82.57837
453.5260 89.46313
454.0081 96.13904
454.4903 102.5517
454.9724 109.3405
455.4545 117.2352
455.9366 125.9757
456.4187 134.2986
456.9008 142.0873
457.3830 149.4666
457.8651 156.6564
458.3472 163.5084
458.8293 169.1662
459.3114 173.4218
459.7935 176.1986
460.2757 177.3381
460.7578 176.9813
461.2399 175.7195
461.7220 173.7509
462.2041 171.0558
462.6862 167.3726
463.1684 162.3968
463.6505 157.7037
464.1326 153.9356
464.6147 151.0346
465.0968 148.8851
465.5789 148.2906
466.0611 147.6069
466.5432 145.6131
467.0253 142.6631
467.5074 141.9034
467.9895 147.9828
468.4716 152.8495
468.9538 152.1113
469.4359 141.1410
469.9180 134.8328
470.4001 134.4006
470.8822 137.7003
471.3643 141.6876
471.8465 146.3609
472.3286 151.6596
472.8107 157.4644
473.2928 163.8044
473.7749 171.6104
474.2570 180.9967
474.7392 191.0408
475.2213 200.8737
475.7034 210.6622
476.1855 221.4658
476.6676 233.3217
477.1497 246.5332
477.6319 261.3556
478.1140 277.7632
478.5961 295.4866
479.0782 314.1922
479.5603 334.2929
480.0424 356.2133
480.5246 380.0488
481.0067 405.6644
481.4888 433.2926
481.9709 462.4596
482.4530 492.6124
482.9352 523.4749
483.4173 555.7222
483.8994 589.2667
484.3815 624.5704
484.8636 661.9864
485.3457 702.6503
485.8279 744.1788
486.3100 784.9584
486.7921 825.2131
487.2742 869.7424
487.7563 920.1883
488.2384 973.7565
488.7206 1028.545
489.2027 1083.728
489.6848 1141.691
490.1669 1202.904
490.6490 1266.584
491.1311 1333.198
491.6133 1402.481
492.0954 1472.613
492.5775 1544.306
493.0596 1616.047
493.5417 1685.177
494.0238 1751.562
494.5060 1810.238
494.9881 1859.802
495.4702 1898.133
495.9523 1922.245
496.4344 1932.096
496.9165 1924.692
497.3987 1896.683
497.8808 1849.287
498.3629 1785.264
498.8450 1699.923
499.3271 1603.309
499.8092 1499.345
500.2914 1388.159
500.7735 1278.880
501.2556 1169.012
501.7377 1064.047
502.2198 967.2780
502.7019 878.6677
503.1841 796.8520
503.6662 722.0110
504.1483 653.4819
504.6304 591.2582
505.1125 536.1844
505.5946 487.3519
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