#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:42:06 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1240 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100058.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_8100058
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)
_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            R080095.rod
_rod_data_source.block           3500000
_rod_database.code               8100058
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
117.1114 0.0000000E+00
117.5935 1.3794000E-02
118.0756 6.1278999E-02
118.5577 0.4624020
119.0398 1.340088
119.5220 3.108398
120.0041 6.644653
120.4862 10.36572
120.9683 11.19897
121.4504 7.780273
121.9325 4.681152
122.4147 5.132202
122.8968 10.46472
123.3789 14.51538
123.8610 14.86987
124.3431 13.51245
124.8252 11.60339
125.3074 9.283203
125.7895 8.479858
126.2716 12.96216
126.7537 16.17871
127.2358 17.18811
127.7179 14.02966
128.2001 8.527954
128.6822 6.060547
129.1643 8.646729
129.6464 15.57959
130.1285 19.57837
130.6107 17.93579
131.0928 16.11267
131.5749 15.27942
132.0570 15.26318
132.5391 14.67883
133.0212 12.57446
133.5034 8.689819
133.9855 4.896973
134.4676 0.5883790
134.9497 4.627686
135.4318 4.354370
135.9139 5.1757999E-02
136.3960 4.990723
136.8782 6.162109
137.3603 2.586670
137.8424 0.1495360
138.3245 6.2259999E-03
138.8066 0.8432620
139.2887 0.9761960
139.7709 0.1395260
140.2530 1.278198
140.7351 0.7087400
141.2172 1.365967
141.6993 3.639771
142.1814 6.338867
142.6636 8.978271
143.1457 9.497070
143.6278 5.917969
144.1099 1.759644
144.5920 0.1134030
145.0741 1.003540
145.5563 2.496094
146.0384 2.547119
146.5205 0.8234860
147.0026 0.5717770
147.4847 4.382324
147.9668 8.558594
148.4490 11.12720
148.9311 11.66431
149.4132 11.03162
149.8953 10.37378
150.3774 9.363525
150.8595 9.050903
151.3417 9.656616
151.8238 10.74146
152.3059 12.19653
152.7880 13.92676
153.2701 15.57629
153.7522 16.22412
154.2344 14.49512
154.7165 13.22266
155.1986 12.86194
155.6807 12.90442
156.1628 12.59326
156.6449 11.49902
157.1271 9.968018
157.6092 9.483887
158.0913 9.956299
158.5734 11.30176
159.0555 13.51147
159.5376 16.58972
160.0198 20.38477
160.5019 24.47192
160.9840 29.61621
161.4661 37.67725
161.9482 50.61841
162.4303 64.26624
162.9125 76.24951
163.3946 86.58411
163.8767 95.49731
164.3588 103.3801
164.8409 109.5723
165.3230 112.8990
165.8052 111.7583
166.2873 108.9108
166.7694 107.8906
167.2515 109.0233
167.7336 110.9122
168.2157 112.5814
168.6979 114.6344
169.1800 117.8646
169.6621 122.5813
170.1442 128.7294
170.6263 136.2830
171.1084 145.8918
171.5906 156.0151
172.0727 166.4120
172.5548 176.8903
173.0369 187.1847
173.5190 197.0735
174.0011 206.6409
174.4833 216.5924
174.9654 226.7516
175.4475 237.7289
175.9296 249.0541
176.4117 261.3029
176.8938 275.5642
177.3760 292.7180
177.8581 312.8171
178.3402 333.9146
178.8223 355.0199
179.3044 377.8536
179.7865 401.8555
180.2687 427.8351
180.7508 457.7197
181.2329 493.1188
181.7150 534.6948
182.1971 578.6204
182.6792 648.0417
183.1614 701.0557
183.6435 714.2809
184.1256 686.5188
184.6077 627.7145
185.0898 538.1194
185.5719 415.7285
186.0541 314.2301
186.5362 237.9098
187.0183 181.3116
187.5004 143.4814
187.9825 124.7603
188.4646 114.3735
188.9468 104.5508
189.4289 95.46570
189.9110 87.99890
190.3931 82.40710
190.8752 78.55750
191.3573 76.41528
191.8395 76.29602
192.3216 76.88721
192.8037 77.78369
193.2858 78.91956
193.7679 79.68164
194.2500 79.83472
194.7322 79.08716
195.2143 76.44897
195.6964 70.50806
196.1785 64.84119
196.6606 62.15125
197.1427 61.19397
197.6249 59.25659
198.1070 53.95959
198.5891 45.84497
199.0712 39.45227
199.5533 35.96179
200.0354 32.89441
200.5176 29.00269
200.9997 24.73657
201.4818 21.23108
201.9639 19.51562
202.4460 19.63721
202.9281 19.61218
203.4103 18.78271
203.8924 18.40417
204.3745 19.74097
204.8566 22.00696
205.3387 23.16101
205.8208 21.06421
206.3030 15.09924
206.7851 11.71887
207.2672 12.46179
207.7493 14.03052
208.2314 15.63867
208.7135 17.02429
209.1957 17.97766
209.6778 18.22742
210.1599 17.61267
210.6420 17.56140
211.1241 18.94666
211.6062 20.01660
212.0884 19.61194
212.5705 17.88098
213.0526 15.99463
213.5347 15.14160
214.0168 15.51245
214.4989 14.29358
214.9811 8.435425
215.4632 3.448730
215.9453 4.286743
216.4274 10.73901
216.9095 17.08423
217.3916 18.26575
217.8737 14.01404
218.3559 10.42383
218.8380 6.227173
219.3201 3.592896
219.8022 5.704224
220.2843 12.79114
220.7664 19.41443
221.2486 20.84131
221.7307 17.97668
222.2128 14.90356
222.6949 10.83997
223.1770 7.510620
223.6591 7.542969
224.1413 11.45276
224.6234 15.51001
225.1055 17.13574
225.5876 16.96680
226.0697 15.88245
226.5518 13.69348
227.0340 10.91089
227.5161 7.745728
227.9982 3.561035
228.4803 1.243896
228.9624 5.047729
229.4445 11.15527
229.9267 14.22449
230.4088 10.61572
230.8909 4.293213
231.3730 3.510376
231.8551 10.78259
232.3372 17.26331
232.8194 18.71790
233.3015 17.60339
233.7836 16.46582
234.2657 16.12134
234.7478 16.72180
235.2299 19.01453
235.7121 24.16565
236.1942 28.49658
236.6763 30.82239
237.1584 31.83789
237.6405 32.16284
238.1227 31.90369
238.6048 31.56323
239.0869 32.34326
239.5690 35.15076
240.0511 37.28845
240.5332 36.40747
241.0154 35.46765
241.4975 37.84229
241.9796 45.00427
242.4617 54.99158
242.9438 62.63525
243.4259 64.66711
243.9081 69.63623
244.3902 77.98083
244.8723 89.42505
245.3544 102.2126
245.8365 115.8977
246.3186 133.8741
246.8008 164.2072
247.2829 211.1544
247.7650 266.2703
248.2471 338.2494
248.7292 412.9071
249.2113 480.7882
249.6935 537.8718
250.1756 580.8756
250.6577 602.7473
251.1398 584.0171
251.6219 570.5314
252.1040 560.6813
252.5862 556.3580
253.0683 559.7537
253.5504 571.4404
254.0325 589.9342
254.5146 612.9000
254.9967 641.0052
255.4789 673.2903
255.9610 710.8601
256.4431 751.7585
256.9252 794.5964
257.4073 839.0916
257.8894 885.4163
258.3716 933.8549
258.8537 984.5996
259.3358 1037.904
259.8179 1089.551
260.3000 1146.688
260.7821 1215.340
261.2643 1296.700
261.7464 1387.124
262.2285 1483.345
262.7106 1586.958
263.1927 1694.571
263.6748 1794.881
264.1570 1906.082
264.6391 2043.893
265.1212 2209.537
265.6033 2393.668
266.0854 2590.915
266.5675 2801.563
267.0497 3002.048
267.5318 3299.778
268.0139 3511.482
268.4960 3480.761
268.9781 3202.761
269.4602 2773.909
269.9424 2202.010
270.4245 1524.365
270.9066 990.6133
271.3887 649.5422
271.8708 420.4834
272.3529 266.1187
272.8351 181.1008
273.3172 128.1519
273.7993 92.81311
274.2814 73.06836
274.7635 56.65527
275.2456 43.56433
275.7278 33.70447
276.2099 28.21838
276.6920 26.65527
277.1741 25.22522
277.6562 21.81604
278.1383 17.75073
278.6205 15.94958
279.1026 17.70740
279.5847 18.88293
280.0668 15.27441
280.5489 7.940186
281.0310 3.628418
281.5132 6.282593
281.9953 11.51807
282.4774 12.82532
282.9595 9.639526
283.4416 5.976440
283.9237 3.891357
284.4059 3.234375
284.8880 3.629395
285.3701 5.873047
285.8522 7.890625
286.3343 6.810181
286.8164 2.819458
287.2986 8.3374001E-02
287.7807 2.503174
288.2628 8.140015
288.7449 10.15454
289.2270 5.922852
289.7091 1.018799
290.1913 0.7467040
290.6734 3.883301
291.1555 6.020752
291.6376 4.200684
292.1197 2.0630000E-02
292.6018 2.882690
293.0840 4.283203
293.5661 4.463623
294.0482 2.572021
294.5303 0.2832030
295.0124 1.967285
295.4945 0.7850340
295.9767 1.590576
296.4588 1.973877
296.9409 0.1785890
297.4230 2.468628
297.9051 4.164429
298.3872 5.132935
298.8694 4.936157
299.3515 3.073975
299.8336 0.6553960
300.3157 0.9813230
300.7978 1.820068
301.2799 2.031982
301.7621 1.041016
302.2442 0.2308350
302.7263 0.9304200
303.2084 0.8427730
303.6905 0.5386960
304.1726 0.5483400
304.6548 0.8773190
305.1369 1.405884
305.6190 2.635010
306.1011 3.597778
306.5832 3.547119
307.0653 2.446045
307.5475 0.8055420
308.0296 1.593994
308.5117 4.570923
308.9938 5.757690
309.4759 3.496948
309.9580 0.9163820
310.4402 0.3630370
310.9223 1.389771
311.4044 2.201050
311.8865 1.794922
312.3686 0.2740480
312.8507 2.280640
313.3329 7.160889
313.8150 10.72559
314.2971 10.23865
314.7792 7.317261
315.2613 4.976074
315.7434 5.107178
316.2256 6.300049
316.7077 4.896118
317.1898 0.6865230
317.6719 4.467285
318.1540 1.924316
318.6361 3.037720
319.1183 6.283081
319.6004 6.417847
320.0825 4.974609
320.5646 3.849731
321.0467 3.076294
321.5288 2.393188
322.0110 1.234619
322.4931 0.4715580
322.9752 1.169312
323.4573 3.531494
323.9394 5.894043
324.4215 6.684937
324.9037 5.930908
325.3858 4.729248
325.8679 2.176025
326.3500 0.4218750
326.8321 1.489746
327.3142 4.973999
327.7964 8.262207
328.2785 9.494873
328.7606 9.031738
329.2427 8.674927
329.7248 8.851318
330.2069 8.532959
330.6891 6.343872
331.1712 3.265015
331.6533 1.421631
332.1354 2.170044
332.6175 4.547729
333.0996 6.932617
333.5818 9.667725
334.0639 11.30713
334.5460 10.31287
335.0281 8.082764
335.5102 5.856567
335.9923 3.570923
336.4745 2.213379
336.9566 3.518921
337.4387 7.702393
337.9208 11.46326
338.4029 12.60938
338.8850 12.98071
339.3671 14.51843
339.8492 17.54175
340.3314 21.01733
340.8135 24.14514
341.2956 27.02234
341.7777 29.99707
342.2598 32.45557
342.7419 35.86365
343.2241 41.58887
343.7062 49.32312
344.1883 57.57129
344.6704 65.19080
345.1525 72.91162
345.6346 81.12610
346.1168 88.32263
346.5989 100.8483
347.0810 122.3601
347.5631 152.3749
348.0452 192.4725
348.5273 242.1875
349.0095 302.9073
349.4916 377.2292
349.9737 464.9530
350.4558 563.5371
350.9379 683.4470
351.4200 805.9286
351.9022 903.2717
352.3843 972.2068
352.8664 1020.328
353.3485 1042.948
353.8306 1046.179
354.3127 1052.851
354.7949 1066.217
355.2770 1090.811
355.7591 1132.949
356.2412 1191.406
356.7233 1260.510
357.2054 1337.655
357.6876 1424.359
358.1697 1524.595
358.6518 1639.760
359.1339 1762.200
359.6160 1882.599
360.0981 2004.178
360.5803 2139.656
361.0624 2291.481
361.5445 2456.927
362.0266 2632.087
362.5087 2817.554
362.9908 3015.868
363.4730 3227.183
363.9551 3454.048
364.4372 3703.555
364.9193 3974.248
365.4014 4265.000
365.8835 4585.981
366.3657 4923.876
366.8478 5264.699
367.3299 5609.805
367.8120 5928.539
368.2941 6194.120
368.7762 6446.078
369.2584 6487.358
369.7405 6272.675
370.2226 5845.018
370.7047 5170.635
371.1868 4264.069
371.6689 3331.501
372.1511 2531.756
372.6332 1873.987
373.1153 1366.497
373.5974 1047.394
374.0795 818.7628
374.5616 656.6780
375.0438 547.0388
375.5259 464.7644
376.0080 398.8767
376.4901 347.4741
376.9722 304.8893
377.4543 275.1888
377.9365 249.1489
378.4186 225.9352
378.9007 205.6475
379.3828 188.9689
379.8649 175.9713
380.3470 165.2837
380.8292 155.5038
381.3113 147.3323
381.7934 137.6626
382.2755 124.4741
382.7576 111.7235
383.2397 101.7963
383.7219 94.43591
384.2040 88.23401
384.6861 82.31543
385.1682 76.62366
385.6503 70.80908
386.1324 63.63757
386.6146 57.81311
387.0967 55.44165
387.5788 54.20227
388.0609 50.85681
388.5430 44.05481
389.0251 35.57312
389.5073 28.84778
389.9894 24.16553
390.4715 20.84863
390.9536 18.86292
391.4357 17.96094
391.9178 18.95923
392.4000 21.30664
392.8821 22.68799
393.3642 20.62134
393.8463 14.98853
394.3284 9.298828
394.8105 1.639160
395.2927 3.737671
395.7748 4.650024
396.2569 2.557617
396.7390 0.3669430
397.2211 3.384888
397.7032 5.889648
398.1854 6.069702
398.6675 2.826660
399.1496 0.6116940
399.6317 1.710327
400.1138 3.684692
400.5959 4.830078
401.0781 4.850708
401.5602 4.328247
402.0423 3.363892
402.5244 2.080566
403.0065 1.982300
403.4886 3.963989
403.9708 6.126831
404.4529 7.123413
404.9350 7.233154
405.4171 7.221069
405.8992 7.809082
406.3813 8.257080
406.8635 6.811279
407.3456 3.136475
407.8277 0.5998540
408.3098 1.042480
408.7919 3.657715
409.2740 7.240967
409.7562 12.51685
410.2383 16.68982
410.7204 17.16992
411.2025 15.16309
411.6846 14.22278
412.1667 15.32898
412.6489 17.47119
413.1310 20.26160
413.6131 23.75305
414.0952 24.58069
414.5773 19.92651
415.0594 13.87329
415.5416 10.29541
416.0237 9.193970
416.5058 8.303955
416.9879 6.114624
417.4700 2.923462
417.9521 0.3696290
418.4343 2.520508
418.9164 3.781128
419.3985 1.782104
419.8806 1.843506
420.3627 5.021484
420.8448 7.075317
421.3270 7.759521
421.8091 6.377808
422.2912 1.228271
422.7733 0.8629150
423.2554 2.914917
423.7375 7.050415
424.2197 8.522217
424.7018 7.401855
425.1839 4.819580
425.6660 1.302734
426.1481 2.699585
426.6302 4.115112
427.1124 0.1988530
427.5945 3.375000
428.0766 3.486816
428.5587 2.646729
429.0408 3.373901
429.5229 6.300293
430.0051 9.573975
430.4872 10.30981
430.9693 7.700928
431.4514 5.973267
431.9335 6.108887
432.4156 6.391479
432.8978 6.531616
433.3799 6.277710
433.8620 5.045654
434.3441 1.939941
434.8262 1.957520
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