#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:40:35 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1217 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100057.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_8100057
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        R050383
_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)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.871
_refine_ls_R_Fsqd_factor         0.0676
_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 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            R050383.rod
_rod_data_source.block           3500000
_rod_database.code               8100057
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
107.9512 0.0000000E+00
108.4333 0.4066160
108.9154 1.071869
109.3975 1.521088
109.8796 1.219086
110.3618 1.730865
110.8439 3.014893
111.3260 5.015320
111.8081 8.032379
112.2902 11.48251
112.7723 14.20941
113.2544 14.77786
113.7366 11.95819
114.2187 10.12024
114.7008 9.218964
115.1829 8.440277
115.6650 7.626862
116.1471 7.288513
116.6293 7.515198
117.1114 8.383240
117.5935 10.06384
118.0756 11.36768
118.5577 12.36282
119.0398 12.87308
119.5220 12.12187
120.0041 9.437927
120.4862 6.165726
120.9683 4.617889
121.4504 4.742783
121.9325 6.087280
122.4147 9.287781
122.8968 13.87335
123.3789 17.87756
123.8610 19.00224
124.3431 18.19485
124.8252 17.59090
125.3074 17.30501
125.7895 17.66827
126.2716 19.62842
126.7537 23.00635
127.2358 25.41107
127.7179 26.38004
128.2001 26.31329
128.6822 25.51984
129.1643 24.54593
129.6464 23.55191
130.1285 22.91650
130.6107 23.77176
131.0928 23.93692
131.5749 22.61974
132.0570 20.06596
132.5391 17.09261
133.0212 14.28561
133.5034 11.50208
133.9855 9.431122
134.4676 9.069321
134.9497 8.713074
135.4318 7.149551
135.9139 4.375717
136.3960 1.514572
136.8782 9.1812000E-02
137.3603 0.1259920
137.8424 0.2399290
138.3245 0.8061070
138.8066 1.394333
139.2887 1.358612
139.7709 0.4390260
140.2530 0.6307980
140.7351 0.8309170
141.2172 0.2567600
141.6993 0.3329010
142.1814 0.4959260
142.6636 0.3826900
143.1457 0.6219640
143.6278 1.722153
144.1099 2.769333
144.5920 2.964401
145.0741 2.306473
145.5563 1.434631
146.0384 0.8872380
146.5205 0.6995390
147.0026 0.5333100
147.4847 0.6367340
147.9668 0.5397030
148.4490 0.2255710
148.9311 1.701431
149.4132 3.312561
149.8953 4.118210
150.3774 3.623505
150.8595 3.473984
151.3417 3.781219
151.8238 4.347214
152.3059 5.121948
152.7880 6.048065
153.2701 7.031494
153.7522 7.754044
154.2344 7.486038
154.7165 7.796356
155.1986 8.979401
155.6807 10.62639
156.1628 12.14325
156.6449 13.13620
157.1271 13.98016
157.6092 16.34956
158.0913 20.40306
158.5734 25.44708
159.0555 30.03259
159.5376 35.18370
160.0198 43.60976
160.5019 56.64902
160.9840 74.80832
161.4661 97.37813
161.9482 127.1897
162.4303 158.2696
162.9125 189.8032
163.3946 221.4543
163.8767 244.4321
164.3588 249.2160
164.8409 242.3728
165.3230 234.8853
165.8052 228.2482
166.2873 222.8198
166.7694 220.5392
167.2515 221.6264
167.7336 225.2236
168.2157 230.6939
168.6979 238.2867
169.1800 248.8210
169.6621 263.1030
170.1442 280.2365
170.6263 297.8779
171.1084 316.2833
171.5906 334.8161
172.0727 354.1379
172.5548 373.3100
173.0369 390.8298
173.5190 405.3593
174.0011 417.4871
174.4833 432.1529
174.9654 451.0963
175.4475 471.3297
175.9296 491.3240
176.4117 512.1302
176.8938 535.7521
177.3760 563.6267
177.8581 595.7709
178.3402 631.5740
178.8223 661.7490
179.3044 703.6707
179.7865 756.3313
180.2687 824.5898
180.7508 921.0348
181.2329 1058.963
181.7150 1243.728
182.1971 1418.920
182.6792 1680.325
183.1614 1858.249
183.6435 1827.342
184.1256 1593.820
184.6077 1277.954
185.0898 962.3096
185.5719 651.1856
186.0541 411.1250
186.5362 271.1563
187.0183 187.7646
187.5004 129.6879
187.9825 94.28830
188.4646 71.94443
188.9468 58.29944
189.4289 51.79008
189.9110 46.65054
190.3931 42.32994
190.8752 38.43629
191.3573 34.19180
191.8395 29.29765
192.3216 24.80011
192.8037 21.39156
193.2858 18.91121
193.7679 17.21599
194.2500 16.67760
194.7322 16.90668
195.2143 16.69736
195.6964 15.71907
196.1785 14.73511
196.6606 14.39668
197.1427 14.42995
197.6249 14.18463
198.1070 12.96878
198.5891 10.87938
199.0712 9.456985
199.5533 9.533249
200.0354 9.377335
200.5176 7.818726
200.9997 5.458191
201.4818 3.704971
201.9639 4.007813
202.4460 6.504532
202.9281 7.764206
203.4103 6.571732
203.8924 5.147629
204.3745 3.927444
204.8566 2.980667
205.3387 2.244583
205.8208 1.681503
206.3030 1.315948
206.7851 1.303009
207.2672 2.309555
207.7493 2.993286
208.2314 2.461914
208.7135 1.008636
209.1957 0.3825990
209.6778 0.8620910
210.1599 0.3735500
210.6420 0.8503570
211.1241 4.177704
211.6062 6.913208
212.0884 7.197952
212.5705 5.308533
213.0526 3.085175
213.5347 2.079010
214.0168 2.451874
214.4989 3.345840
214.9811 6.040710
215.4632 8.244110
215.9453 8.018585
216.4274 5.422455
216.9095 2.472656
217.3916 0.7975160
217.8737 0.4829250
218.3559 0.4704740
218.8380 0.7054900
219.3201 1.262665
219.8022 2.451569
220.2843 4.293701
220.7664 5.919693
221.2486 6.458725
221.7307 6.147934
222.2128 6.018311
222.6949 6.139847
223.1770 6.547638
223.6591 7.402618
224.1413 8.777649
224.6234 10.11761
225.1055 11.20166
225.5876 11.94550
226.0697 12.07144
226.5518 11.12749
227.0340 9.717911
227.5161 8.764893
227.9982 8.393143
228.4803 8.043594
228.9624 7.189453
229.4445 6.200775
229.9267 5.562561
230.4088 5.423111
230.8909 5.759872
231.3730 6.608719
231.8551 8.139023
232.3372 9.763641
232.8194 11.38943
233.3015 12.93007
233.7836 14.29350
234.2657 15.45447
234.7478 16.39824
235.2299 17.09454
235.7121 17.56110
236.1942 17.71530
236.6763 16.64601
237.1584 15.63824
237.6405 16.27843
238.1227 19.41190
238.6048 23.97815
239.0869 27.07346
239.5690 27.05286
240.0511 28.54001
240.5332 33.33778
241.0154 39.40048
241.4975 44.17435
241.9796 46.51860
242.4617 48.26166
242.9438 53.73833
243.4259 62.78961
243.9081 76.75645
244.3902 89.96661
244.8723 109.9812
245.3544 140.6309
245.8365 184.0045
246.3186 244.8601
246.8008 335.1967
247.2829 466.5287
247.7650 614.9663
248.2471 811.4700
248.7292 1007.123
249.2113 1164.216
249.6935 1268.334
250.1756 1319.705
250.6577 1315.563
251.1398 1188.470
251.6219 1102.056
252.1040 1069.988
252.5862 1069.573
253.0683 1082.739
253.5504 1103.776
254.0325 1136.276
254.5146 1186.682
254.9967 1264.470
255.4789 1344.962
255.9610 1426.780
256.4431 1511.597
256.9252 1604.172
257.4073 1705.031
257.8894 1805.301
258.3716 1892.604
258.8537 1959.512
259.3358 2031.700
259.8179 2104.538
260.3000 2185.738
260.7821 2281.013
261.2643 2391.794
261.7464 2516.954
262.2285 2654.050
262.7106 2803.785
263.1927 2982.238
263.6748 3144.931
264.1570 3364.613
264.6391 3691.461
265.1212 4132.024
265.6033 4686.132
266.0854 5352.319
266.5675 6144.228
267.0497 7037.032
267.5318 8592.497
268.0139 9855.255
268.4960 9977.842
268.9781 8940.446
269.4602 7369.914
269.9424 5505.845
270.4245 3468.071
270.9066 1942.261
271.3887 1149.805
271.8708 716.4206
272.3529 435.5092
272.8351 292.6751
273.3172 210.0978
273.7993 156.5714
274.2814 128.4130
274.7635 104.8307
275.2456 86.19666
275.7278 71.45877
276.2099 60.93762
276.6920 54.28978
277.1741 48.73888
277.6562 43.20453
278.1383 37.97029
278.6205 33.45229
279.1026 29.61397
279.5847 26.45493
280.0668 24.42589
280.5489 23.28011
281.0310 21.50310
281.5132 18.15494
281.9953 14.34837
282.4774 11.58990
282.9595 9.932190
283.4416 8.912567
283.9237 8.535736
284.4059 8.649368
284.8880 8.614761
285.3701 8.274857
285.8522 7.732361
286.3343 7.074020
286.8164 6.304337
287.2986 5.543839
287.7807 4.551056
288.2628 3.581650
288.7449 3.710159
289.2270 5.791718
289.7091 7.693314
290.1913 7.231842
290.6734 5.019867
291.1555 3.238571
291.6376 3.299393
292.1197 4.475037
292.6018 4.999405
293.0840 4.573013
293.5661 4.013702
294.0482 3.930618
294.5303 4.099213
295.0124 4.083099
295.4945 3.386963
295.9767 2.582428
296.4588 2.909393
296.9409 4.764755
297.4230 6.390030
297.9051 6.913147
298.3872 6.674667
298.8694 5.908173
299.3515 4.527267
299.8336 2.906845
300.3157 1.436264
300.7978 7.1135998E-02
301.2799 0.9096980
301.7621 1.009552
302.2442 0.8685150
302.7263 1.123993
303.2084 1.957901
303.6905 2.781967
304.1726 2.917755
304.6548 2.333359
305.1369 1.811279
305.6190 1.527206
306.1011 1.384766
306.5832 1.351074
307.0653 1.416672
307.5475 1.468994
308.0296 1.425461
308.5117 1.289124
308.9938 1.057892
309.4759 0.4934230
309.9580 0.1383970
310.4402 0.6082000
310.9223 1.656235
311.4044 2.345413
311.8865 1.672043
312.3686 5.2673001E-02
312.8507 0.6508640
313.3329 7.7728003E-02
313.8150 0.8803250
314.2971 2.225723
314.7792 3.540924
315.2613 3.994156
315.7434 2.936020
316.2256 0.9626310
316.7077 0.7125550
317.1898 2.116348
317.6719 3.171829
318.1540 3.496140
318.6361 3.601852
319.1183 4.129440
319.6004 5.409286
320.0825 6.781754
320.5646 7.278687
321.0467 6.766266
321.5288 6.221939
322.0110 5.550156
322.4931 5.239639
322.9752 6.051865
323.4573 8.137222
323.9394 9.974213
324.4215 9.764587
324.9037 7.562851
325.3858 6.076248
325.8679 6.135376
326.3500 6.724243
326.8321 7.106522
327.3142 7.308258
327.7964 7.628250
328.2785 8.852417
328.7606 10.53778
329.2427 10.23941
329.7248 6.557144
330.2069 3.084503
330.6891 1.998245
331.1712 2.674805
331.6533 3.894073
332.1354 5.326141
332.6175 6.847412
333.0996 8.216354
333.5818 9.434555
334.0639 10.51514
334.5460 11.02965
335.0281 11.55582
335.5102 12.88585
335.9923 15.46436
336.4745 18.36014
336.9566 20.27739
337.4387 21.11090
337.9208 22.63998
338.4029 25.97702
338.8850 29.91905
339.3671 32.98639
339.8492 34.97519
340.3314 37.60297
340.8135 42.19194
341.2956 48.60170
341.7777 55.72995
342.2598 63.41391
342.7419 71.80853
343.2241 79.78885
343.7062 87.94666
344.1883 99.63120
344.6704 115.4106
345.1525 135.9773
345.6346 161.2077
346.1168 188.8876
346.5989 228.1575
347.0810 276.9060
347.5631 342.2146
348.0452 443.2104
348.5273 580.3975
349.0095 759.1130
349.4916 996.6093
349.9737 1292.954
350.4558 1607.445
350.9379 1960.280
351.4200 2292.135
351.9022 2516.809
352.3843 2616.052
352.8664 2644.890
353.3485 2600.089
353.8306 2504.546
354.3127 2447.985
354.7949 2454.853
355.2770 2510.743
355.7591 2599.949
356.2412 2719.917
356.7233 2864.377
357.2054 3035.803
357.6876 3228.824
358.1697 3438.067
358.6518 3664.208
359.1339 3897.380
359.6160 4128.443
360.0981 4359.390
360.5803 4592.645
361.0624 4812.936
361.5445 5046.708
362.0266 5305.296
362.5087 5591.857
362.9908 5919.127
363.4730 6287.117
363.9551 6708.987
364.4372 7209.213
364.9193 7736.438
365.4014 8408.020
365.8835 9278.095
366.3657 10322.24
366.8478 11515.80
367.3299 12858.40
367.8120 14306.46
368.2941 15946.34
368.7762 18022.45
369.2584 19232.99
369.7405 19460.03
370.2226 18701.99
370.7047 16564.66
371.1868 13104.46
371.6689 9490.863
372.1511 6679.799
372.6332 4724.728
373.1153 3258.666
373.5974 2432.942
374.0795 1877.187
374.5616 1483.612
375.0438 1216.265
375.5259 1021.226
376.0080 875.1668
376.4901 770.3452
376.9722 682.1763
377.4543 616.6657
377.9365 559.7810
378.4186 512.2895
378.9007 471.7391
379.3828 436.5296
379.8649 405.9806
380.3470 379.0692
380.8292 354.6902
381.3113 333.8792
381.7934 312.3333
382.2755 288.2552
382.7576 265.0526
383.2397 244.8530
383.7219 227.3684
384.2040 211.4673
384.6861 196.4586
385.1682 182.2499
385.6503 167.7778
386.1324 152.2162
386.6146 137.3776
387.0967 123.2268
387.5788 110.2209
388.0609 99.09995
388.5430 90.20961
389.0251 82.60011
389.5073 74.18169
389.9894 63.88010
390.4715 55.05914
390.9536 47.75346
391.4357 41.83690
391.9178 37.52167
392.4000 34.64401
392.8821 32.52116
393.3642 30.70078
393.8463 29.20445
394.3284 27.05183
394.8105 23.16791
395.2927 19.85880
395.7748 18.30354
396.2569 17.75723
396.7390 16.92578
397.2211 15.11237
397.7032 12.76251
398.1854 10.88091
398.6675 9.572845
399.1496 8.400360
399.6317 7.103607
400.1138 5.974625
400.5959 5.284378
401.0781 5.075394
401.5602 5.122894
402.0423 5.099213
402.5244 5.061020
403.0065 5.784576
403.4886 7.981903
403.9708 10.03497
404.4529 10.42853
404.9350 9.748428
405.4171 9.676483
405.8992 11.54593
406.3813 14.11963
406.8635 15.22009
407.3456 14.65640
407.8277 14.38033
408.3098 15.34288
408.7919 17.23773
409.2740 19.43881
409.7562 21.87889
410.2383 24.72876
410.7204 28.19838
411.2025 32.18388
411.6846 36.47926
412.1667 41.13872
412.6489 45.87914
413.1310 51.14096
413.6131 57.01013
414.0952 59.61378
414.5773 56.99602
415.0594 51.69981
415.5416 45.50882
416.0237 38.67731
416.5058 31.57463
416.9879 24.21585
417.4700 16.86221
417.9521 10.90880
418.4343 6.620438
418.9164 3.132629
419.3985 0.2127690
419.8806 2.054031
420.3627 3.526230
420.8448 4.167297
421.3270 3.986542
421.8091 2.819565
422.2912 0.2001500
422.7733 1.573807
423.2554 1.8570000E-02
423.7375 1.970261
424.2197 2.706329
424.7018 2.382523
425.1839 2.066422
425.6660 2.582108
426.1481 3.714676
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