#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:16:05 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1043 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100036.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_8100036
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
_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            R050383.rod
_rod_data_source.block           3500000
_rod_database.code               8100036
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
107.7813 0.0000000E+00
108.2634 2.552643
108.7455 1.971931
109.2276 0.3778150
109.7097 0.5250700
110.1918 1.118546
110.6740 4.356483
111.1561 12.44745
111.6382 18.30775
112.1203 20.10924
112.6024 18.58150
113.0845 18.07094
113.5667 19.99406
114.0488 22.71001
114.5309 25.15286
115.0130 25.01358
115.4951 26.48659
115.9772 31.36217
116.4594 39.62038
116.9415 48.15274
117.4236 58.37126
117.9057 67.44202
118.3878 72.31116
118.8699 68.20117
119.3521 62.36029
119.8342 58.38774
120.3163 56.49457
120.7984 56.67780
121.2805 62.19238
121.7626 69.57889
122.2448 72.92290
122.7269 63.15723
123.2090 51.04451
123.6911 48.33284
124.1732 57.89114
124.6553 70.00345
125.1375 77.10304
125.6196 79.68489
126.1017 79.31912
126.5838 73.90971
127.0659 66.62337
127.5480 63.53458
128.0302 66.41240
128.5123 71.77835
128.9944 75.89304
129.4765 78.67216
129.9586 79.33522
130.4407 76.83731
130.9229 71.64427
131.4050 64.90312
131.8871 55.61002
132.3692 46.21017
132.8513 43.55766
133.3334 47.78700
133.8156 52.46829
134.2977 52.63203
134.7798 49.18640
135.2619 45.78529
135.7440 42.40860
136.2261 39.67743
136.7083 42.08330
137.1904 51.52274
137.6725 60.16457
138.1546 57.77605
138.6367 41.52538
139.1188 30.38611
139.6010 30.70642
140.0831 42.47765
140.5652 49.77818
141.0473 51.59569
141.5294 50.63344
142.0115 50.49326
142.4937 52.06500
142.9758 52.34657
143.4579 49.89223
143.9400 43.66368
144.4221 39.84944
144.9042 39.14980
145.3864 40.38777
145.8685 41.73602
146.3506 44.12091
146.8327 45.37914
147.3148 44.35890
147.7969 38.58502
148.2791 36.18796
148.7612 39.49873
149.2433 45.92700
149.7254 49.56070
150.2075 48.57196
150.6896 46.39755
151.1718 44.25449
151.6539 42.14301
152.1360 40.06412
152.6181 36.41437
153.1002 32.86967
153.5823 34.11267
154.0645 44.12805
154.5466 53.43855
155.0287 58.06372
155.5108 54.29361
155.9929 51.12448
156.4750 48.28685
156.9572 47.01370
157.4393 47.36456
157.9214 49.18596
158.4035 52.59923
158.8856 58.16006
159.3677 67.17059
159.8499 77.69226
160.3320 85.34256
160.8141 91.64040
161.2962 105.2220
161.7783 125.8523
162.2604 157.6528
162.7426 201.5447
163.2247 276.2185
163.7068 346.7302
164.1889 398.6724
164.6710 431.8239
165.1531 452.3248
165.6353 452.2660
166.1174 444.7012
166.5995 443.5634
167.0816 457.5049
167.5637 476.8583
168.0458 496.7966
168.5280 516.9937
169.0101 536.2584
169.4922 553.1517
169.9743 568.5685
170.4564 583.6483
170.9385 596.1426
171.4207 610.0984
171.9028 629.9959
172.3849 656.1039
172.8670 683.6573
173.3491 706.5745
173.8312 728.6333
174.3134 756.9026
174.7955 798.2168
175.2776 845.8555
175.7597 890.6935
176.2418 932.0427
176.7239 975.7836
177.2061 1020.121
177.6882 1070.959
178.1703 1143.124
178.6524 1232.468
179.1345 1351.339
179.6166 1515.474
180.0988 1725.873
180.5809 1988.349
181.0630 2348.566
181.5451 2783.089
182.0272 3182.359
182.5093 3635.317
182.9915 4010.793
183.4736 3923.208
183.9557 3280.409
184.4378 2418.852
184.9199 1699.822
185.4020 1133.629
185.8842 701.9219
186.3663 441.5002
186.8484 319.0741
187.3305 230.2693
187.8126 170.3526
188.2947 131.1264
188.7769 103.0673
189.2590 85.83392
189.7411 72.68500
190.2232 59.67203
190.7053 47.26610
191.1874 38.29396
191.6696 33.19334
192.1517 31.00484
192.6338 31.13232
193.1159 33.71736
193.5980 34.89079
194.0801 31.52939
194.5623 24.00711
195.0444 17.13731
195.5265 11.11166
196.0086 6.328018
196.4907 4.498703
196.9728 6.055069
197.4550 6.944870
197.9371 3.499863
198.4192 4.400864
198.9013 8.878967
199.3834 8.772476
199.8655 5.394333
200.3477 0.7882080
200.8298 5.803040
201.3119 10.06929
201.7940 8.105255
202.2761 0.8676760
202.7582 7.343567
203.2404 10.53758
203.7225 10.71510
204.2046 7.644653
204.6867 0.1816100
205.1688 6.636520
205.6509 9.281723
206.1331 7.155884
206.6152 4.786942
207.0973 2.073654
207.5794 0.3964230
208.0615 0.4132080
208.5436 2.858612
209.0258 6.388489
209.5079 8.513702
209.9900 9.279160
210.4721 8.133118
210.9542 3.938065
211.4363 1.837860
211.9185 3.914093
212.4006 1.163071
212.8827 2.872711
213.3648 6.264847
213.8469 9.268967
214.3290 10.95479
214.8112 11.48253
215.2933 10.58998
215.7754 6.385010
216.2575 3.953522
216.7396 12.29465
217.2217 12.61575
217.7038 1.063156
218.1860 6.493164
218.6681 7.799438
219.1502 4.517670
219.6323 2.561157
220.1144 2.247696
220.5965 2.725830
221.0787 3.788742
221.5608 6.144241
222.0429 6.968643
222.5250 5.033081
223.0071 1.554672
223.4892 1.366867
223.9714 6.303131
224.4535 11.64079
224.9356 14.57715
225.4177 13.28391
225.8998 14.20035
226.3819 19.06508
226.8641 26.19780
227.3462 29.49776
227.8283 27.63957
228.3104 23.98648
228.7925 20.15900
229.2746 16.02194
229.7568 11.75426
230.2389 6.509109
230.7210 1.225418
231.2031 0.7103580
231.6852 2.378326
232.1673 6.318283
232.6495 9.159729
233.1316 10.72601
233.6137 11.66096
234.0958 10.80344
234.5779 9.086075
235.0600 10.29657
235.5422 17.37134
236.0243 23.28755
236.5064 24.37502
236.9885 16.84784
237.4706 12.98619
237.9527 14.05228
238.4349 18.49937
238.9170 23.01738
239.3991 27.26317
239.8812 31.39545
240.3633 35.04541
240.8454 36.66937
241.3276 41.31079
241.8097 50.81163
242.2918 62.94043
242.7739 71.80981
243.2560 72.28659
243.7381 77.38846
244.2203 91.32840
244.7024 113.1714
245.1845 144.9541
245.6666 177.6928
246.1487 224.5868
246.6308 310.3395
247.1130 431.6680
247.5951 598.7476
248.0772 821.6733
248.5593 1121.516
249.0414 1410.095
249.5235 1716.308
250.0057 1992.525
250.4878 2155.271
250.9699 2146.104
251.4520 2127.828
251.9341 2152.852
252.4162 2232.762
252.8984 2297.792
253.3805 2335.280
253.8626 2368.141
254.3447 2429.988
254.8268 2532.372
255.3089 2641.382
255.7911 2745.952
256.2732 2844.815
256.7553 2952.355
257.2374 3074.004
257.7195 3200.236
258.2017 3315.295
258.6838 3404.782
259.1659 3517.820
259.6480 3671.394
260.1301 3865.357
260.6122 4057.765
261.0944 4227.924
261.5765 4424.198
262.0586 4681.979
262.5407 4966.638
263.0228 5403.373
263.5049 6010.028
263.9871 6791.880
264.4692 7742.501
264.9513 8886.766
265.4334 10172.10
265.9155 11562.86
266.3976 13002.40
266.8798 14786.27
267.3619 17555.84
267.8440 20914.77
268.3261 21125.79
268.8082 17264.83
269.2903 12214.68
269.7725 8101.386
270.2546 4998.835
270.7367 2736.057
271.2188 1458.949
271.7009 998.4578
272.1830 666.0101
272.6652 484.4691
273.1473 375.5576
273.6294 294.4250
274.1115 244.3593
274.5936 201.1318
275.0757 162.2997
275.5579 129.8735
276.0400 110.2963
276.5221 106.0833
277.0042 103.6590
277.4863 93.58278
277.9684 74.90392
278.4506 62.32285
278.9327 58.01427
279.4148 58.78165
279.8969 59.12804
280.3790 59.43761
280.8611 56.61893
281.3433 46.25407
281.8254 28.49327
282.3075 20.11328
282.7896 23.86714
283.2717 31.93932
283.7538 30.67433
284.2360 19.65686
284.7181 10.13168
285.2002 8.721909
285.6823 14.21077
286.1644 14.44873
286.6465 8.161209
287.1287 1.227921
287.6108 2.967361
288.0929 12.79750
288.5750 19.93236
289.0571 19.44495
289.5392 13.27710
290.0214 7.198257
290.5035 0.9935300
290.9856 3.593445
291.4677 3.925552
291.9498 0.5807500
292.4319 2.811691
292.9141 5.033569
293.3962 6.684113
293.8783 10.42117
294.3604 16.29134
294.8425 19.57819
295.3246 13.80283
295.8068 1.676620
296.2889 7.695740
296.7710 12.20107
297.2531 12.99417
297.7352 10.75397
298.2173 5.814987
298.6995 0.9149170
299.1816 1.954117
299.6637 3.329407
300.1458 4.121292
300.6279 4.285843
301.1100 4.401093
301.5922 5.619873
302.0743 7.569366
302.5564 8.748535
303.0385 8.002808
303.5206 6.032013
304.0027 3.375061
304.4849 0.2811890
304.9670 2.965775
305.4491 1.817780
305.9312 1.871826
306.4133 5.007843
306.8954 6.557007
307.3776 6.543732
307.8597 3.802948
308.3418 2.120026
308.8239 6.271164
309.3060 2.338593
309.7881 5.384888
310.2703 9.987885
310.7524 5.744446
311.2345 0.3935240
311.7166 3.595367
312.1987 3.832611
312.6808 3.259888
313.1630 2.750946
313.6451 2.200500
314.1272 1.502197
314.6093 1.990143
315.0914 1.055145
315.5735 4.234528
316.0557 12.81726
316.5378 19.06055
317.0199 17.22324
317.5020 14.06000
317.9841 15.02740
318.4662 26.58331
318.9484 34.47720
319.4305 30.59647
319.9126 19.15521
320.3947 11.22272
320.8768 12.85065
321.3589 16.64005
321.8411 18.83868
322.3232 17.94147
322.8053 17.92111
323.2874 20.05762
323.7695 23.43097
324.2516 26.58456
324.7338 30.58099
325.2159 33.14182
325.6980 33.00064
326.1801 29.24918
326.6622 26.68402
327.1443 26.22971
327.6265 26.83707
328.1086 27.46811
328.5907 28.99185
329.0728 29.51794
329.5549 28.24454
330.0370 25.14081
330.5192 23.10056
331.0013 22.36920
331.4834 22.47556
331.9655 23.11600
332.4476 24.39090
332.9297 26.06067
333.4119 28.23416
333.8940 30.78989
334.3761 33.40448
334.8582 36.97205
335.3403 39.09979
335.8224 37.68188
336.3046 29.92703
336.7867 27.18683
337.2688 30.90515
337.7509 38.77646
338.2330 46.84064
338.7151 55.67197
339.1973 62.67090
339.6794 66.15247
340.1615 65.84714
340.6436 67.21140
341.1257 70.16360
341.6078 74.91928
342.0899 81.60413
342.5721 90.03564
343.0542 101.0289
343.5363 113.7185
344.0184 129.0919
344.5005 152.4981
344.9826 184.0955
345.4648 221.1453
345.9469 254.9049
346.4290 288.7556
346.9111 341.4607
347.3932 409.9315
347.8753 508.4304
348.3575 652.2194
348.8396 842.0292
349.3217 1102.304
349.8038 1458.552
350.2859 1895.395
350.7680 2402.144
351.2502 3001.780
351.7323 3576.428
352.2144 3988.927
352.6965 4266.334
353.1786 4478.049
353.6607 4616.837
354.1429 4729.312
354.6250 4873.668
355.1071 5053.154
355.5892 5247.685
356.0713 5432.195
356.5534 5623.939
357.0356 5848.278
357.5177 6122.213
357.9998 6426.859
358.4819 6742.975
358.9640 7073.216
359.4461 7425.627
359.9283 7783.297
360.4104 8176.228
360.8925 8626.637
361.3746 9127.882
361.8567 9707.195
362.3388 10283.73
362.8210 10941.83
363.3031 11885.10
363.7852 13154.03
364.2673 14740.45
364.7494 16690.08
365.2315 19089.28
365.7137 21554.52
366.1958 23936.35
366.6779 26345.33
367.1600 28933.86
367.6421 31972.97
368.1242 34928.94
368.6064 38671.43
369.0885 43374.36
369.5706 44195.30
370.0527 38797.96
370.5348 31346.53
371.0169 24306.90
371.4991 17071.22
371.9812 11421.69
372.4633 7780.364
372.9454 5788.262
373.4275 4298.247
373.9096 3432.930
374.3918 2827.673
374.8739 2354.826
375.3560 2025.883
375.8381 1754.355
376.3202 1550.846
376.8023 1394.706
377.2845 1259.058
377.7666 1145.919
378.2487 1048.137
378.7308 966.9348
379.2129 900.3232
379.6950 844.8883
380.1772 801.5498
380.6593 762.2133
381.1414 718.4168
381.6235 671.1334
382.1056 625.8085
382.5877 584.2975
383.0699 544.8981
383.5520 503.4116
384.0341 459.9827
384.5162 419.9406
384.9983 387.8834
385.4804 361.1086
385.9626 333.3698
386.4447 303.8344
386.9268 274.4903
387.4089 246.2706
387.8910 219.6308
388.3731 196.2628
388.8553 178.9931
389.3374 163.9356
389.8195 147.0066
390.3016 128.5798
390.7837 111.8809
391.2658 99.60172
391.7480 90.03934
392.2301 81.50186
392.7122 74.04416
393.1943 66.83185
393.6764 59.20029
394.1585 51.49066
394.6407 44.80939
395.1228 38.92566
395.6049 34.58127
396.0870 32.37048
396.5691 32.98215
397.0512 33.76883
397.5334 34.56836
398.0155 35.16449
398.4976 35.27945
398.9797 35.39923
399.4618 34.47244
399.9439 31.35391
400.4261 26.06259
400.9082 23.44373
401.3903 25.23224
401.8724 28.03650
402.3545 29.68149
402.8366 29.41965
403.3188 29.59445
403.8009 30.43472
404.2830 31.74307
404.7651 33.27246
405.2472 35.47305
405.7293 36.48859
406.2115 33.86642
406.6936 27.32269
407.1757 29.19388
407.6578 41.53513
408.1399 56.76410
408.6220 65.28442
409.1042 67.29422
409.5863 71.91782
410.0684 82.10590
410.5505 95.99936
411.0326 110.7861
411.5147 126.4401
411.9969 140.3453
412.4790 150.6628
412.9611 158.0140
413.4432 165.2125
413.9253 174.2269
414.4074 177.1328
414.8896 162.2555
415.3717 134.5858
415.8538 105.8192
416.3359 78.63940
416.8180 54.91144
417.3001 37.07767
417.7823 24.89560
418.2644 16.37231
418.7465 11.20337
419.2286 8.418762
419.7107 7.356567
420.1928 10.44781
420.6750 11.65512
421.1571 6.262177
421.6392 2.970795
422.1213 8.737488
422.6034 7.141418
423.0855 3.376251
423.5677 1.835144
424.0498 10.57233
424.5319 12.82495
425.0140 1.049255
425.4961 14.34628
425.9782 22.90306
426.4604 21.11548
426.9425 17.53282
427.4246 12.64906
427.9067 6.695862
428.3888 1.208252
428.8709 5.227264
429.3531 8.729645
429.8352 5.527924
430.3173 6.762939
430.7994 12.94287
431.2815 11.39334
431.7636 5.614441
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