#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:17:12 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1061 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100039.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100039
loop_
_publ_author_name
'Ballirano, Paolo'
'Maras, Adriana'
_publ_section_title
;
 Refinement of the crystal structure of arsenolite, As~2~O~3~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               178
_journal_volume                  217
_journal_year                    2002
_chemical_compound_source        R080095
_chemical_formula_moiety         'As2 O3'
_chemical_formula_structural     'As2 O3'
_chemical_formula_sum            'As2 O3'
_chemical_formula_weight         197.84
_chemical_name_common            'arsenic trioxide'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   11.07343(5)
_cell_length_b                   11.07343
_cell_length_c                   11.07343
_cell_measurement_temperature    295
_cell_volume                     1357.83(2)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               8100662
_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            R080095.rod
_rod_data_source.block           3500000
_rod_database.code               8100039
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 8100662 COD http://www.crystallography.net/cod/8100662.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
124.6553 0.0000000E+00
125.1375 0.6209110
125.6196 1.231995
126.1017 5.518188
126.5838 6.670044
127.0659 6.323975
127.5480 8.318848
128.0302 13.56726
128.5123 19.99109
128.9944 25.06091
129.4765 28.75244
129.9586 31.54236
130.4407 32.13818
130.9229 31.58289
131.4050 34.51990
131.8871 42.21680
132.3692 53.28052
132.8513 64.39575
133.3334 73.59424
133.8156 78.51611
134.2977 83.16589
134.7798 91.47375
135.2619 95.48376
135.7440 91.65320
136.2261 82.33850
136.7083 79.73291
137.1904 85.64868
137.6725 92.49121
138.1546 91.61121
138.6367 81.46606
139.1188 72.60339
139.6010 67.52478
140.0831 66.20349
140.5652 67.12708
141.0473 71.84277
141.5294 76.70288
142.0115 76.27673
142.4937 68.02930
142.9758 60.46484
143.4579 55.68628
143.9400 53.63770
144.4221 54.74268
144.9042 61.27283
145.3864 69.57397
145.8685 73.00635
146.3506 68.37073
146.8327 63.32373
147.3148 60.19800
147.7969 59.13013
148.2791 59.51160
148.7612 61.69629
149.2433 65.26758
149.7254 69.42346
150.2075 78.33398
150.6896 84.23389
151.1718 83.86511
151.6539 68.86951
152.1360 59.89087
152.6181 60.78821
153.1002 68.46777
153.5823 73.67444
154.0645 71.46497
154.5466 69.79346
155.0287 72.46338
155.5108 87.52490
155.9929 97.79004
156.4750 98.24622
156.9572 91.06128
157.4393 84.95752
157.9214 79.59155
158.4035 77.11523
158.8856 78.83643
159.3677 88.93616
159.8499 99.36523
160.3320 104.5521
160.8141 106.3030
161.2962 116.0477
161.7783 136.2615
162.2604 166.7985
162.7426 207.5286
163.2247 262.4677
163.7068 323.9521
164.1889 395.1929
164.6710 474.1821
165.1531 542.4672
165.6353 590.7491
166.1174 623.6539
166.5995 646.1461
167.0816 648.7659
167.5637 649.9326
168.0458 663.1411
168.5280 688.6051
169.0101 714.7469
169.4922 730.9543
169.9743 741.4340
170.4564 754.0554
170.9385 772.5256
171.4207 795.0830
171.9028 820.8341
172.3849 850.6284
172.8670 883.3257
173.3491 913.5391
173.8312 943.3722
174.3134 975.0110
174.7955 1004.215
175.2776 1037.485
175.7597 1081.535
176.2418 1137.044
176.7239 1203.847
177.2061 1274.888
177.6882 1357.218
178.1703 1468.085
178.6524 1606.331
179.1345 1781.989
179.6166 2008.731
180.0988 2289.146
180.5809 2621.606
181.0630 3019.302
181.5451 3475.554
182.0272 3946.392
182.5093 4604.200
182.9915 5258.434
183.4736 5395.119
183.9557 4928.936
184.4378 4140.804
184.9199 3262.036
185.4020 2334.140
185.8842 1538.000
186.3663 1013.603
186.8484 712.8854
187.3305 493.6022
187.8126 351.8225
188.2947 264.1040
188.7769 201.2527
189.2590 162.6436
189.7411 136.1543
190.2232 117.8270
190.7053 106.7736
191.1874 96.90161
191.6696 87.71130
192.1517 79.36499
192.6338 72.52087
193.1159 67.24048
193.5980 61.81873
194.0801 53.82739
194.5623 43.72437
195.0444 38.91345
195.5265 41.88440
196.0086 47.87915
196.4907 45.80872
196.9728 34.75513
197.4550 23.28809
197.9371 16.28528
198.4192 13.77563
198.9013 13.75684
199.3834 17.17761
199.8655 21.82520
200.3477 21.74097
200.8298 15.99915
201.3119 9.665161
201.7940 5.826782
202.2761 4.704346
202.7582 3.558350
203.2404 1.875854
203.7225 0.2426760
204.2046 0.6905520
204.6867 3.854248
205.1688 6.968750
205.6509 8.175659
206.1331 7.219849
206.6152 6.097046
207.0973 4.764282
207.5794 3.480225
208.0615 3.364136
208.5436 5.031860
209.0258 6.244995
209.5079 5.197021
209.9900 1.158569
210.4721 1.590332
210.9542 2.124146
211.4363 1.355591
211.9185 2.664673
212.4006 7.034790
212.8827 11.40137
213.3648 14.07544
213.8469 15.18237
214.3290 14.01733
214.8112 9.274292
215.2933 2.521240
215.7754 0.5017090
216.2575 1.694824
216.7396 4.829224
217.2217 6.555176
217.7039 6.823853
218.1860 5.513428
218.6681 1.036743
219.1502 4.787842
219.6323 4.033813
220.1144 7.817139
220.5966 18.48328
221.0787 20.04480
221.5608 8.214233
222.0429 1.085449
222.5250 6.613159
223.0071 9.001953
223.4893 10.04480
223.9714 8.986450
224.4535 7.848999
224.9356 7.906494
225.4177 10.07654
225.8998 11.10254
226.3820 10.06226
226.8641 7.859009
227.3462 7.768066
227.8283 10.86951
228.3104 14.41699
228.7925 17.12683
229.2747 19.41675
229.7568 19.89917
230.2389 18.10352
230.7210 14.52844
231.2031 10.43628
231.6852 4.165894
232.1674 0.1834720
232.6495 0.2407230
233.1316 6.226685
233.6137 12.15845
234.0958 17.70691
234.5779 22.37219
235.0601 24.79712
235.5422 23.71045
236.0243 22.37915
236.5064 22.12476
236.9885 22.85327
237.4706 24.87109
237.9528 28.41577
238.4349 33.29688
238.9170 38.62390
239.3991 43.55310
239.8812 49.78638
240.3633 58.43140
240.8455 70.84558
241.3276 82.50964
241.8097 92.83386
242.2918 102.5500
242.7739 112.3419
243.2560 118.7802
243.7382 129.9736
244.2203 149.1511
244.7024 177.2435
245.1845 209.9688
245.6666 240.9781
246.1487 280.0781
246.6309 342.6328
247.1130 414.0548
247.5951 532.4214
248.0772 708.3855
248.5593 942.4531
249.0414 1242.655
249.5236 1656.608
250.0057 2106.177
250.4878 2474.547
250.9699 2762.766
251.4520 2967.148
251.9341 3064.547
252.4163 3024.677
252.8984 3031.537
253.3805 3104.285
253.8626 3209.877
254.3447 3296.110
254.8268 3350.875
255.3090 3413.330
255.7911 3491.832
256.2732 3586.187
256.7553 3701.513
257.2374 3841.812
257.7195 3999.589
258.2017 4164.256
258.6838 4331.792
259.1659 4518.013
259.6480 4725.380
260.1301 4951.340
260.6122 5207.024
261.0944 5465.342
261.5765 5789.273
262.0586 6218.674
262.5407 6691.857
263.0228 7434.261
263.5049 8496.099
263.9871 9882.376
264.4692 11490.69
264.9513 13398.72
265.4334 15426.15
265.9155 17378.42
266.3976 19068.59
266.8798 21356.11
267.3619 25116.27
267.8440 29852.10
268.3261 31017.84
268.8082 27804.38
269.2903 22742.88
269.7725 17420.42
270.2546 11575.93
270.7367 6986.742
271.2188 4100.546
271.7009 2662.400
272.1830 1641.445
272.6652 1113.666
273.1473 817.8149
273.6294 601.3240
274.1115 472.9973
274.5936 376.9712
275.0757 313.0106
275.5579 273.0433
276.0400 236.2747
276.5221 202.1066
277.0042 173.9474
277.4863 155.7571
277.9684 148.0424
278.4506 137.7323
278.9327 123.3887
279.4148 108.3671
279.8969 98.79431
280.3790 94.99438
280.8611 91.63232
281.3433 85.17297
281.8254 75.65039
282.3075 69.97864
282.7896 69.59448
283.2717 70.33020
283.7538 64.74561
284.2360 52.60571
284.7181 40.51465
285.2002 30.69849
285.6823 23.19983
286.1644 18.76526
286.6465 17.73242
287.1287 18.60022
287.6108 20.40295
288.0929 23.00354
288.5750 24.00098
289.0571 22.11621
289.5392 17.88928
290.0214 12.84619
290.5035 6.875366
290.9856 1.809082
291.4677 7.5317003E-02
291.9498 0.7916260
292.4319 1.727173
292.9141 1.915649
293.3962 1.680176
293.8783 1.988525
294.3604 2.861206
294.8425 3.312012
295.3246 1.811035
295.8068 0.9057620
296.2889 2.254761
296.7710 1.002686
297.2531 1.197266
297.7352 1.600952
298.2173 0.3323970
298.6995 1.552734
299.1816 4.470337
299.6637 7.380981
300.1458 7.717041
300.6279 4.346680
301.1100 0.1877440
301.5922 3.681519
302.0743 5.873291
302.5564 5.763794
303.0385 6.7870997E-02
303.5206 7.450928
304.0027 11.15735
304.4849 9.829712
304.9670 6.718018
305.4491 4.807495
305.9312 3.499756
306.4133 1.354004
306.8954 5.203735
307.3776 11.46973
307.8597 11.29407
308.3418 3.767578
308.8239 3.502563
309.3060 4.537354
309.7881 1.642822
310.2703 1.513794
310.7524 4.306152
311.2345 6.249146
311.7166 6.747681
312.1987 5.832153
312.6808 4.422607
313.1630 1.807617
313.6451 0.5909420
314.1272 1.246338
314.6093 1.890015
315.0914 5.368652
315.5735 7.390747
316.0557 8.193481
316.5378 9.082642
317.0199 10.82568
317.5020 12.73206
317.9841 14.26855
318.4662 14.59290
318.9484 15.56079
319.4305 18.20251
319.9126 21.99670
320.3947 25.56873
320.8768 28.29749
321.3589 30.88354
321.8411 34.12854
322.3232 39.52429
322.8053 42.02161
323.2874 37.32336
323.7695 29.73779
324.2516 26.08301
324.7338 32.07092
325.2159 37.82837
325.6980 39.43152
326.1801 35.04565
326.6622 34.03796
327.1443 41.32886
327.6265 50.44592
328.1086 54.86890
328.5907 49.76343
329.0728 45.23596
329.5549 42.92017
330.0370 42.84351
330.5192 42.68994
331.0013 42.02271
331.4834 41.66516
331.9655 42.23059
332.4476 44.28967
332.9297 46.42468
333.4119 49.42749
333.8940 52.50635
334.3761 51.39990
334.8582 42.75330
335.3403 35.21619
335.8224 33.39331
336.3046 38.93787
336.7867 45.55103
337.2688 54.05066
337.7509 62.85376
338.2330 68.60291
338.7151 70.32861
339.1973 71.82410
339.6794 73.46423
340.1615 74.96997
340.6436 83.23560
341.1257 99.89087
341.6078 119.6057
342.0900 135.4523
342.5721 146.8525
343.0542 158.5015
343.5363 169.9972
344.0184 182.8103
344.5005 203.2615
344.9827 231.0681
345.4648 267.3215
345.9469 311.5779
346.4290 364.8208
346.9111 426.3513
347.3932 489.6447
347.8754 570.3038
348.3575 682.5197
348.8396 828.2322
349.3217 1041.983
349.8038 1333.897
350.2859 1710.516
350.7681 2205.544
351.2502 2840.250
351.7323 3525.623
352.2144 4223.248
352.6965 4903.297
353.1786 5454.728
353.6608 5760.053
354.1429 5936.391
354.6250 6113.937
355.1071 6298.221
355.5892 6492.919
356.0714 6695.250
356.5535 6911.097
357.0356 7148.990
357.5177 7404.454
357.9998 7691.064
358.4819 8002.365
358.9641 8344.159
359.4462 8742.994
359.9283 9198.673
360.4104 9724.780
360.8925 10322.50
361.3746 10939.46
361.8568 11718.78
362.3389 12616.23
362.8210 13713.75
363.3031 15214.37
363.7852 17176.13
364.2673 19557.32
364.7495 22415.28
365.2316 25880.38
365.7137 29372.36
366.1958 32687.19
366.6779 35964.99
367.1600 39401.03
367.6422 43201.37
368.1243 46967.90
368.6064 51674.50
369.0885 57515.57
369.5706 59252.73
370.0527 55135.81
370.5349 48300.04
371.0170 40465.79
371.4991 30016.43
371.9812 21454.69
372.4633 15319.37
372.9454 11252.12
373.4276 8176.917
373.9097 6315.096
374.3918 5004.318
374.8739 4029.047
375.3560 3430.545
375.8381 2931.867
376.3203 2547.909
376.8024 2249.920
377.2845 2005.941
377.7666 1823.229
378.2487 1665.564
378.7308 1527.673
379.2130 1406.859
379.6951 1298.510
380.1772 1201.797
380.6593 1117.042
381.1414 1047.051
381.6235 990.8718
382.1057 933.2833
382.5878 870.3735
383.0699 806.4084
383.5520 750.9001
384.0341 702.6760
384.5162 654.8777
384.9984 599.0868
385.4805 540.6294
385.9626 491.2273
386.4447 452.8357
386.9268 419.1545
387.4089 384.6163
387.8911 349.7405
388.3732 316.4895
388.8553 284.5222
389.3374 255.2035
389.8195 230.8721
390.3016 211.6244
390.7838 193.9595
391.2659 178.0919
391.7480 161.9631
392.2301 142.9458
392.7122 115.5691
393.1943 91.80518
393.6765 79.67151
394.1586 76.06372
394.6407 72.30640
395.1228 64.27454
395.6049 56.22632
396.0870 50.35474
396.5692 47.55273
397.0513 44.99524
397.5334 42.30139
398.0155 39.50317
398.4976 36.66846
398.9797 31.28345
399.4619 28.52502
399.9440 31.79297
400.4261 41.01123
400.9082 42.89954
401.3903 29.92249
401.8724 16.71399
402.3546 13.21716
402.8367 25.38171
403.3188 34.15234
403.8009 37.21741
404.2830 36.82007
404.7651 38.75757
405.2473 43.71167
405.7294 48.96228
406.2115 52.62976
406.6936 54.52124
407.1757 60.99915
407.6578 72.91846
408.1400 87.21570
408.6221 100.3010
409.1042 112.2416
409.5863 126.1873
410.0684 144.3500
410.5505 163.9385
411.0327 178.0154
411.5148 186.8376
411.9969 196.3481
412.4790 214.6062
412.9611 236.6528
413.4432 251.5853
413.9254 259.0304
414.4075 255.7113
414.8896 234.2200
415.3717 199.1617
415.8538 161.3141
416.3359 120.6740
416.8181 83.09253
417.3002 54.80786
417.7823 35.48608
418.2644 21.38293
418.7465 12.35461
419.2286 6.042480
419.7108 0.1256100
420.1929 8.035278
420.6750 13.30273
421.1571 11.36279
421.6392 4.886108
422.1213 0.8397220
422.6035 2.489990
423.0856 5.727417
423.5677 9.713745
424.0498 15.59863
424.5319 17.64185
425.0140 11.41980
425.4962 2.996094
425.9783 1.526367
426.4604 2.2705000E-02
426.9425 2.314697
427.4246 5.725220
427.9067 9.697266
428.3889 10.29980
428.8710 6.204102
429.3531 1.091187
429.8352 3.547119
430.3173 8.013428
430.7994 9.849121
431.2816 8.576294
431.7637 5.268677
432.2458 0.1918950
432.7279 7.022461
433.2100 10.02966
433.6921 5.009888
434.1743 5.694580
434.6564 14.13013
435.1385 20.43591
435.6206 23.96777
436.1027 20.95471
436.5848 14.65979
437.0670 14.95117
437.5491 25.66455
438.0312 38.56909
438.5133 43.37720
438.9954 42.83875
439.4775 44.08984
439.9597 51.37366
440.4418 61.72449
440.9239 74.18054
441.4060 88.69482
441.8881 99.99341
442.3702 103.3862
442.8524 103.0461
443.3345 102.5565
443.8166 99.92932
444.2987 101.6354
444.7808 112.5765
445.2629 129.7178
445.7451 144.2559
446.2272 150.1395
446.7093 156.4866
447.1914 166.2849
447.6735 179.5168
448.1556 196.9022
448.6378 218.6840
449.1199 244.2472
449.6020 273.0952
450.0841 304.2054
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1304.395 0.0000000E+00
