#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:25:46 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1081 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000523.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_1000523
loop_
_publ_author_name
'Jacobsen, S. D.'
'Smyth, J. R.'
'Swope, R. J.'
'Downs, R. T.'
_publ_section_title
;
 Rigid-body character of the SO4 groups in celestine, anglesite and barite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1053
_journal_page_last               1060
_journal_volume                  36
_journal_year                    1998
_chemical_compound_source        R040007
_chemical_formula_sum            'O4 S Sr'
_chemical_name_mineral           Celestine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8671
_cell_length_b                   8.3545
_cell_length_c                   5.3458
_cell_volume                     306.695
_exptl_crystal_density_diffrn    3.978
_cod_original_formula_sum        'Sr S O4'
_cod_database_code               9004483
_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            R040007.rod
_rod_data_source.block           3500000
_rod_database.code               1000523
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 9004483 COD http://www.crystallography.net/cod/9004483.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
113.3126 0.0000000E+00
113.7947 5.2184999E-02
114.2769 0.1069180
114.7590 0.1025850
115.2411 0.2962040
115.7232 1.347641
116.2053 3.129669
116.6874 5.924515
117.1695 10.28957
117.6517 16.89275
118.1338 21.90352
118.6159 23.87210
119.0980 25.10332
119.5801 27.52245
120.0622 31.55685
120.5444 36.51562
121.0265 41.49568
121.5086 46.47224
121.9907 51.94225
122.4728 58.23073
122.9549 65.02249
123.4371 71.49904
123.9192 77.36024
124.4013 82.95094
124.8834 88.93227
125.3655 95.38698
125.8476 101.1048
126.3298 104.8298
126.8119 106.3914
127.2940 108.0821
127.7761 111.7030
128.2582 114.8675
128.7404 116.9639
129.2225 119.2034
129.7046 121.4907
130.1867 121.8473
130.6688 120.6577
131.1509 117.6722
131.6331 112.2019
132.1152 105.5541
132.5973 98.95523
133.0794 93.04808
133.5615 87.45241
134.0436 80.68604
134.5258 70.47795
135.0079 61.50510
135.4900 55.03250
135.9721 50.17104
136.4542 45.29659
136.9363 39.30663
137.4184 32.30957
137.9006 26.26939
138.3827 21.17418
138.8648 16.74544
139.3469 13.00517
139.8290 9.892624
140.3111 7.025902
140.7933 3.956322
141.2754 0.8689960
141.7575 1.160805
142.2396 1.483299
142.7217 1.000229
143.2038 0.4508130
143.6860 0.2070920
144.1681 0.4904480
144.6502 0.5917210
145.1323 2.424644
145.6144 3.586159
146.0965 3.432922
146.5787 2.158951
147.0608 0.2586360
147.5429 2.702095
148.0250 5.676796
148.5071 8.164772
148.9892 10.19931
149.4714 11.91361
149.9535 13.43047
150.4356 14.76601
150.9177 15.67605
151.3998 15.39420
151.8819 15.27607
152.3641 16.08894
152.8462 17.69779
153.3283 19.27258
153.8104 19.70008
154.2925 18.15308
154.7746 17.81851
155.2568 19.34683
155.7389 21.33586
156.2210 22.87317
156.7031 23.79041
157.1852 24.59270
157.6673 26.09035
158.1495 28.95523
158.6316 31.39877
159.1137 33.42000
159.5958 35.13492
160.0779 36.29622
160.5600 36.87091
161.0422 37.47301
161.5243 39.61519
162.0064 44.31097
162.4885 48.06516
162.9706 48.88795
163.4527 48.24890
163.9349 49.21927
164.4170 53.08311
164.8991 58.82564
165.3812 64.95181
165.8633 71.73344
166.3454 78.69563
166.8276 86.07014
167.3097 93.75803
167.7918 100.6554
168.2739 106.5808
168.7560 110.7928
169.2381 112.5050
169.7203 111.2927
170.2024 108.9171
170.6845 106.9094
171.1666 105.4702
171.6487 103.1640
172.1308 99.26475
172.6130 94.45280
173.0951 88.69729
173.5772 82.01850
174.0593 75.28963
174.5414 70.07425
175.0235 67.14014
175.5057 64.23488
175.9878 60.09433
176.4699 56.07498
176.9520 53.62251
177.4341 53.47363
177.9162 54.80672
178.3984 55.03558
178.8805 52.92194
179.3626 51.19640
179.8447 50.08145
180.3268 49.56326
180.8089 49.82358
181.2911 51.04240
181.7732 52.84190
182.2553 53.00919
182.7374 49.30203
183.2195 46.44019
183.7016 45.91386
184.1838 46.83694
184.6659 47.46966
185.1480 46.65282
185.6301 44.61501
186.1122 43.82411
186.5943 45.22400
187.0765 46.60711
187.5586 46.76730
188.0407 46.09496
188.5228 45.96782
189.0049 47.38232
189.4870 50.17751
189.9692 52.78623
190.4513 55.43135
190.9334 57.72019
191.4155 59.28165
191.8976 60.14275
192.3797 60.83304
192.8619 61.76117
193.3440 62.74479
193.8261 63.32426
194.3082 63.81787
194.7903 63.64598
195.2724 61.82349
195.7546 58.09885
196.2367 54.41596
196.7188 52.68608
197.2009 51.65511
197.6830 49.56445
198.1651 45.38216
198.6473 40.18788
199.1294 35.62280
199.6115 31.47356
200.0936 28.43047
200.5757 27.84799
201.0578 28.20800
201.5400 27.50136
202.0221 24.44963
202.5042 19.84975
202.9863 16.22969
203.4684 14.45412
203.9505 12.51324
204.4327 9.098412
204.9148 5.377296
205.3969 2.952599
205.8790 2.862518
206.3611 4.584053
206.8432 5.474327
207.3254 4.759544
207.8075 4.060257
208.2896 3.774742
208.7717 3.733276
209.2538 3.662979
209.7359 3.396400
210.2181 2.948318
210.7002 2.474358
211.1823 1.689880
211.6644 1.182968
212.1465 1.418098
212.6286 1.989620
213.1108 2.183556
213.5929 1.493675
214.0750 4.6999999E-03
214.5571 1.222408
215.0392 2.440266
215.5213 3.164288
216.0035 2.941135
216.4856 2.079655
216.9677 1.245678
217.4498 0.8871690
217.9319 0.9600790
218.4140 0.8417090
218.8961 0.5548440
219.3783 9.9407002E-02
219.8604 0.8196600
220.3425 1.961105
220.8246 2.574619
221.3067 2.027588
221.7888 0.5636480
222.2710 6.8660997E-02
222.7531 0.5219840
223.2352 1.450542
223.7173 2.550938
224.1994 3.714340
224.6815 4.501785
225.1637 4.670227
225.6458 4.183361
226.1279 3.227016
226.6100 0.9120860
227.0921 1.004356
227.5742 0.7736930
228.0564 1.364956
228.5385 2.780914
229.0206 1.314587
229.5027 1.527321
229.9848 2.343628
230.4669 8.7975003E-02
230.9491 3.199429
231.4312 4.846909
231.9133 5.028191
232.3954 4.862995
232.8775 4.733826
233.3596 4.583652
233.8418 4.306698
234.3239 3.806053
234.8060 3.341702
235.2881 3.104248
235.7702 3.073215
236.2523 3.484348
236.7345 5.337948
237.2166 7.201420
237.6987 7.559093
238.1808 5.875210
238.6629 3.649734
239.1451 2.768322
239.6272 3.469257
240.1093 4.224880
240.5914 4.655617
241.0735 4.934494
241.5556 5.064945
242.0378 5.039501
242.5199 5.139423
243.0020 5.925591
243.4841 7.756939
243.9662 8.943184
244.4483 8.765343
244.9305 8.107582
245.4126 7.431713
245.8947 6.861488
246.3768 6.380184
246.8589 5.906944
247.3410 5.310169
247.8232 5.158192
248.3053 5.766556
248.7874 6.608871
249.2695 7.369144
249.7516 7.996353
250.2337 8.657856
250.7159 9.701050
251.1980 11.55141
251.6801 12.58452
252.1622 12.26665
252.6443 11.62740
253.1264 11.28772
253.6086 11.29903
254.0907 11.26417
254.5728 10.57953
255.0549 8.784241
255.5370 7.777130
256.0191 8.063858
256.5013 8.584282
256.9834 8.700371
257.4655 8.411640
257.9476 8.149349
258.4297 8.388981
258.9118 9.235199
259.3940 10.19716
259.8761 12.11255
260.3582 13.40956
260.8403 12.67265
261.3224 10.30265
261.8045 8.098492
262.2867 7.834175
262.7688 9.894829
263.2509 11.31135
263.7330 12.12354
264.2151 12.45878
264.6972 12.07681
265.1794 11.17605
265.6615 10.34036
266.1436 10.08727
266.6257 10.46090
267.1078 10.51574
267.5899 9.871021
268.0721 9.346008
268.5542 9.374184
269.0363 9.834202
269.5184 10.42132
270.0005 11.03669
270.4826 11.62074
270.9648 11.12630
271.4469 8.051178
271.9290 5.643063
272.4111 5.572010
272.8932 7.123329
273.3753 8.590324
273.8575 9.071915
274.3396 8.735340
274.8217 8.197731
275.3038 7.449120
275.7859 6.499310
276.2680 4.892200
276.7502 3.124023
277.2323 2.293064
277.7144 3.067379
278.1965 4.928391
278.6786 6.136715
279.1607 6.706055
279.6429 6.983311
280.1250 6.823830
280.6071 6.522636
281.0892 6.632263
281.5713 7.455505
282.0534 8.441898
282.5356 8.326710
283.0177 6.742661
283.4998 5.562614
283.9819 5.712948
284.4640 6.406551
284.9461 6.256821
285.4283 4.909889
285.9104 3.359417
286.3925 2.903454
286.8746 3.576740
287.3567 4.308723
287.8388 5.359886
288.3210 6.433491
288.8031 6.501972
289.2852 5.311836
289.7673 4.184177
290.2494 4.918377
290.7315 7.385471
291.2137 8.955074
291.6958 8.425404
292.1779 7.244801
292.6600 7.257645
293.1421 8.679527
293.6242 9.751808
294.1064 8.610847
294.5885 5.751648
295.0706 3.927788
295.5527 3.935543
296.0348 4.691296
296.5169 5.466175
296.9991 6.229904
297.4812 6.791851
297.9633 7.008068
298.4454 6.891247
298.9275 6.616169
299.4096 6.286182
299.8918 5.685257
300.3739 4.287014
300.8560 2.274757
301.3381 1.129852
301.8202 2.095394
302.3023 4.178619
302.7845 5.207508
303.2666 4.794060
303.7487 4.382271
304.2308 5.016014
304.7129 6.287277
305.1950 6.821335
305.6772 5.947060
306.1593 4.642223
306.6414 4.398590
307.1235 5.269314
307.6056 6.151894
308.0877 6.610104
308.5699 6.748222
309.0520 6.869789
309.5341 7.133389
310.0162 7.127209
310.4983 5.922142
310.9804 3.734909
311.4626 2.385933
311.9447 3.319359
312.4268 5.146595
312.9089 5.394096
313.3910 3.474907
313.8731 1.804180
314.3553 3.388691
314.8374 7.040520
315.3195 8.918739
315.8016 7.033440
316.2837 3.877838
316.7658 1.886971
317.2480 1.083118
317.7301 1.256927
318.2122 3.021328
318.6943 5.521301
319.1764 6.653915
319.6585 5.431377
320.1407 3.849884
320.6228 3.616787
321.1049 4.517429
321.5870 4.936779
322.0691 3.805851
322.5512 2.153118
323.0334 1.948490
323.5155 3.691044
323.9976 5.250160
324.4797 5.375156
324.9618 4.442986
325.4439 3.343071
325.9261 2.008583
326.4082 0.9980470
326.8903 1.468765
327.3724 3.446072
327.8545 4.882553
328.3366 4.675743
328.8188 3.595226
329.3009 2.816132
329.7830 2.405472
330.2651 2.321014
330.7472 2.834915
331.2293 3.769802
331.7115 4.070358
332.1936 2.792656
332.6757 1.247036
333.1578 1.140095
333.6399 2.512424
334.1220 3.438953
334.6042 2.152847
335.0863 0.5697590
335.5684 1.725357
336.0505 4.5200000E-03
336.5326 2.067009
337.0147 2.854015
337.4969 2.538857
337.9790 1.938801
338.4611 1.222023
338.9432 0.6458090
339.4253 0.8239750
339.9074 2.062916
340.3896 3.156715
340.8717 3.661049
341.3538 3.693558
341.8359 3.449890
342.3180 2.953369
342.8001 2.274883
343.2822 1.394024
343.7643 0.2604480
344.2465 0.6083600
344.7286 1.202038
345.2107 1.432884
345.6928 1.039566
346.1749 5.0000002E-04
346.6570 1.093536
347.1392 1.698551
347.6213 1.780334
348.1034 1.927444
348.5855 2.177399
349.0676 2.457058
349.5497 2.694279
350.0319 2.909954
350.5140 3.246822
350.9961 3.875977
351.4782 4.645931
351.9603 4.840435
352.4424 4.109501
352.9246 3.338211
353.4067 2.601971
353.8888 2.042412
354.3709 2.005291
354.8530 2.667328
355.3351 3.651310
355.8173 4.309807
356.2994 4.917385
356.7815 4.544109
357.2636 1.710716
357.7457 1.366943
358.2278 2.146523
358.7100 0.3404050
359.1921 1.966770
359.6742 2.467415
360.1563 0.7601010
360.6384 0.4656070
361.1205 1.307068
361.6027 1.645851
362.0848 1.053036
362.5669 0.1667820
363.0490 1.058929
363.5311 0.8672410
364.0132 0.1700100
364.4954 6.3766003E-02
364.9775 2.817646
365.4596 4.842335
365.9417 4.785805
366.4238 3.597309
366.9059 2.493690
367.3881 1.969707
367.8702 1.895149
368.3523 2.019379
368.8344 2.572742
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369.7986 3.448555
370.2808 3.589882
370.7629 2.636158
371.2450 0.7092360
371.7271 1.108685
372.2092 1.532074
372.6913 0.2689550
373.1735 0.4443470
373.6556 2.7629999E-02
374.1377 0.3244820
374.6198 0.1104770
375.1019 0.4945760
375.5840 1.065960
376.0662 1.337193
376.5483 1.356144
377.0304 1.371662
377.5125 1.431255
377.9946 1.411915
378.4767 1.133095
378.9589 0.8505780
379.4410 0.9245190
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380.4052 2.026058
380.8873 1.979267
381.3694 1.114460
381.8516 0.2873840
382.3337 0.7826540
382.8158 1.518368
383.2979 1.423782
383.7800 0.6287800
384.2621 0.2521860
384.7443 0.7980160
385.2264 1.009773
385.7085 0.7853390
386.1906 0.5099030
386.6727 1.295761
387.1548 0.4140660
387.6370 1.186493
388.1191 1.995613
388.6012 1.204399
389.0833 0.3410840
389.5654 1.229588
390.0475 1.436573
390.5297 1.096901
391.0118 0.4494480
391.4939 2.132542
391.9760 3.121395
392.4581 3.298092
392.9402 2.916351
393.4224 1.672852
393.9045 3.3600000E-04
394.3866 0.3459240
394.8687 1.682106
395.3508 3.727440
395.8329 3.610683
396.3151 1.906746
396.7972 0.4470560
397.2793 8.9748003E-02
397.7614 0.2999610
398.2435 0.1944730
398.7256 0.2868420
399.2078 0.3215480
399.6899 0.8777120
400.1720 2.721149
400.6541 3.939213
401.1362 4.394337
401.6183 4.369164
402.1005 3.732292
402.5826 2.695080
403.0647 1.711853
403.5468 0.7812350
404.0289 0.5064770
404.5110 2.397041
404.9932 6.826809
405.4753 9.195164
405.9574 6.654591
406.4395 2.928917
406.9216 1.879581
407.4037 3.671940
407.8859 5.742523
408.3680 6.058266
408.8501 4.796326
409.3322 4.374294
409.8143 5.198090
410.2964 6.263222
410.7786 7.493443
411.2607 8.675640
411.7428 9.396942
412.2249 9.469345
412.7070 9.241276
413.1891 9.419926
413.6713 10.57688
414.1534 11.08306
414.6355 9.950413
415.1176 8.919666
415.5997 9.589645
416.0818 11.80424
416.5640 13.94059
417.0461 14.16179
417.5282 12.40122
418.0103 11.88018
418.4924 13.64098
418.9745 15.48141
419.4567 17.37643
419.9388 19.02607
420.4209 19.65496
420.9030 18.80309
421.3851 17.77897
421.8672 19.62106
422.3494 26.09597
422.8315 30.98580
423.3136 32.83832
423.7957 33.71769
424.2778 33.97159
424.7599 34.14286
425.2421 35.79689
425.7242 41.13060
426.2063 49.61317
426.6884 55.69901
427.1705 58.04974
427.6526 60.17156
428.1348 62.83519
428.6169 66.47108
429.0990 71.83445
429.5811 79.29518
430.0632 88.10423
430.5453 97.20106
431.0275 106.5037
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