#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:29:07 +0300 (Thu, 24 May 2018) $
#$Revision: 711 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100019.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_8100019
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 The crystal structure of amarantite, Fe2(SO4)2O*7H2O Locality: Quetena,
 Chile
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              261
_journal_page_last               275
_journal_volume                  127
_journal_year                    1968
_chemical_compound_source        R050153
_chemical_formula_sum            'Fe4 H28 O32 S4'
_chemical_name_mineral           Amarantite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.65
_cell_angle_beta                 90.36
_cell_angle_gamma                97.20
_cell_formula_units_Z            1
_cell_length_a                   8.976
_cell_length_b                   11.678
_cell_length_c                   6.698
_cell_volume                     693.052
_exptl_crystal_density_diffrn    2.137
_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            R050153.rod
_rod_data_source.block           3500000
_rod_database.code               8100019
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 9008150 COD http://www.crystallography.net/cod/9008150.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
121.7089 0.0000000E+00
122.1910 1.2733000E-02
122.6731 0.2179680
123.1552 0.8827630
123.6373 1.844173
124.1194 2.961948
124.6016 4.104458
125.0837 5.461842
125.5658 6.812790
126.0479 7.390800
126.5300 7.232048
127.0121 7.060200
127.4943 7.499229
127.9764 8.433659
128.4585 10.58360
128.9406 12.76136
129.4227 14.08759
129.9048 14.60091
130.3869 14.60462
130.8691 14.12149
131.3512 12.99448
131.8333 11.05406
132.3154 8.668884
132.7975 6.328712
133.2796 4.137604
133.7618 2.103119
134.2439 0.1378330
134.7260 1.484360
135.2081 2.273933
135.6902 2.235733
136.1723 1.782532
136.6545 1.146645
137.1366 0.3366850
137.6187 1.032127
138.1008 3.266129
138.5829 5.770798
139.0650 7.223579
139.5472 7.543945
140.0293 7.172722
140.5114 6.180275
140.9935 4.338974
141.4756 2.918465
141.9577 2.055862
142.4399 1.674591
142.9220 1.426285
143.4041 1.250351
143.8862 1.295868
144.3683 1.687683
144.8504 2.485329
145.3326 3.471138
145.8147 4.578537
146.2968 5.829880
146.7789 7.308556
147.2610 9.074615
147.7431 11.02687
148.2253 13.12946
148.7074 15.50337
149.1895 17.85664
149.6716 20.27975
150.1537 22.88420
150.6358 24.64494
151.1180 24.57313
151.6001 24.08002
152.0822 24.63042
152.5643 27.25082
153.0464 29.86633
153.5285 31.91146
154.0107 33.04205
154.4928 34.84253
154.9749 37.92192
155.4570 41.57716
155.9391 44.91682
156.4212 47.88358
156.9034 50.52829
157.3855 52.91864
157.8676 55.11595
158.3497 56.82374
158.8318 58.02661
159.3139 58.72516
159.7961 58.93293
160.2782 58.49899
160.7603 57.70319
161.2424 56.63838
161.7245 55.21872
162.2066 53.76435
162.6888 52.29946
163.1709 50.87033
163.6530 49.58052
164.1351 48.95775
164.6172 48.18362
165.0993 46.63870
165.5815 43.75602
166.0636 40.86177
166.5457 38.46103
167.0278 36.51965
167.5099 34.93938
167.9920 33.42263
168.4742 32.35439
168.9563 32.11545
169.4384 33.07731
169.9205 34.52361
170.4026 35.96130
170.8847 37.45470
171.3669 39.25572
171.8490 41.62053
172.3311 44.34570
172.8132 47.20047
173.2953 50.19670
173.7774 53.23684
174.2596 56.25684
174.7417 59.26756
175.2238 62.24776
175.7059 65.41586
176.1880 68.48956
176.6701 70.94488
177.1523 72.01957
177.6344 72.82409
178.1165 74.75688
178.5986 77.79871
179.0807 81.25529
179.5628 84.44688
180.0450 87.66446
180.5271 91.10306
181.0092 95.11950
181.4913 99.30144
181.9734 103.0811
182.4555 106.4672
182.9377 109.1125
183.4198 110.6687
183.9019 111.2215
184.3840 111.0573
184.8661 110.1914
185.3482 108.7104
185.8304 106.6787
186.3125 104.0609
186.7946 101.2186
187.2767 98.18894
187.7588 95.09866
188.2409 92.84148
188.7231 91.60343
189.2052 91.45021
189.6873 92.64363
190.1694 95.24310
190.6515 98.95492
191.1336 103.6437
191.6158 109.2698
192.0979 115.2359
192.5800 121.7216
193.0621 128.5225
193.5442 134.5788
194.0263 140.1900
194.5085 144.4207
194.9906 145.9510
195.4727 144.7943
195.9548 141.5338
196.4369 135.7609
196.9190 127.6357
197.4012 119.6914
197.8833 111.8185
198.3654 104.3776
198.8475 98.11475
199.3296 92.99671
199.8117 88.98057
200.2939 86.20437
200.7760 84.68288
201.2581 83.65111
201.7402 83.14062
202.2223 83.07710
202.7044 83.62765
203.1866 85.00874
203.6687 85.78203
204.1508 85.10001
204.6329 82.82073
205.1150 80.83492
205.5971 79.48045
206.0793 78.04004
206.5614 74.87304
207.0435 69.60202
207.5256 64.21205
208.0077 59.50368
208.4898 55.49274
208.9720 52.07074
209.4541 49.29260
209.9362 47.04514
210.4183 45.17731
210.9004 43.82938
211.3825 42.48773
211.8647 40.77580
212.3468 38.45427
212.8289 36.84025
213.3110 36.05965
213.7931 35.91619
214.2752 36.04535
214.7574 36.56822
215.2395 37.07170
215.7216 37.29308
216.2037 37.03951
216.6858 37.21616
217.1679 37.85690
217.6500 38.91992
218.1322 40.34163
218.6143 42.26825
219.0964 44.28055
219.5785 46.15961
220.0606 47.88970
220.5427 49.57629
221.0249 51.06750
221.5070 52.58366
221.9891 54.60728
222.4712 57.22021
222.9533 60.22633
223.4354 63.53247
223.9176 67.31804
224.3997 71.05582
224.8818 74.95827
225.3639 78.73275
225.8460 81.75536
226.3281 83.74556
226.8103 85.43363
227.2924 87.13483
227.7745 89.08876
228.2566 90.48507
228.7387 91.30605
229.2208 91.58444
229.7030 91.43899
230.1851 91.12172
230.6672 89.96519
231.1493 87.52381
231.6314 83.11957
232.1135 79.28659
232.5957 76.24491
233.0778 73.66885
233.5599 70.89130
234.0420 67.65885
234.5241 64.63737
235.0062 62.11024
235.4884 60.20375
235.9705 58.47372
236.4526 56.72538
236.9347 55.22162
237.4168 54.50134
237.8989 54.71732
238.3811 55.46960
238.8632 56.71944
239.3453 58.75845
239.8274 60.38589
240.3095 61.35709
240.7916 62.05258
241.2738 63.21828
241.7559 65.11982
242.2380 67.05380
242.7201 68.72859
243.2022 70.00418
243.6843 71.57544
244.1665 73.83501
244.6486 76.17413
245.1307 77.46969
245.6128 77.18454
246.0949 76.76615
246.5770 76.79530
247.0592 77.60545
247.5413 77.48869
248.0234 76.15448
248.5055 74.08698
248.9876 72.09540
249.4697 70.41199
249.9519 68.34907
250.4340 65.64262
250.9161 62.17154
251.3982 58.64838
251.8803 54.99202
252.3624 51.38197
252.8446 48.14203
253.3267 45.33818
253.8088 42.71951
254.2909 40.28426
254.7730 38.09261
255.2551 35.81486
255.7373 33.39331
256.2194 30.83952
256.7015 28.16714
257.1836 25.11214
257.6657 22.55885
258.1478 20.87907
258.6299 20.16360
259.1121 18.98354
259.5942 17.05444
260.0763 14.95607
260.5584 13.25448
261.0405 12.10172
261.5226 10.99934
262.0048 9.802559
262.4869 8.532448
262.9690 7.430885
263.4511 6.589745
263.9332 5.868973
264.4153 5.148239
264.8975 4.421997
265.3796 3.599304
265.8617 2.545380
266.3438 1.331596
266.8259 0.5765760
267.3080 0.4750820
267.7902 0.5452650
268.2723 0.3242490
268.7544 0.3799820
269.2365 0.7096020
269.7186 0.4227140
270.2007 0.3331680
270.6829 0.7029420
271.1650 0.6278530
271.6471 0.4147640
272.1292 0.2543140
272.6113 0.1240620
273.0934 6.6044003E-02
273.5756 7.1456999E-02
274.0577 0.1838720
274.5398 0.6159860
275.0219 1.486858
275.5040 2.317314
275.9861 2.713551
276.4683 2.604607
276.9504 2.691383
277.4325 3.065380
277.9146 3.658169
278.3967 4.302429
278.8788 4.991802
279.3610 5.768089
279.8431 6.663559
280.3252 7.676018
280.8073 8.760777
281.2894 9.925148
281.7715 11.14945
282.2537 12.40371
282.7358 13.69111
283.2179 14.98980
283.7000 16.24004
284.1821 17.45678
284.6642 18.87183
285.1464 20.51340
285.6285 22.31029
286.1106 24.25001
286.5927 26.33300
287.0748 28.23769
287.5569 29.82697
288.0391 31.11737
288.5212 32.19099
289.0033 33.05161
289.4854 33.69864
289.9675 34.16164
290.4496 34.43094
290.9318 34.40519
291.4139 34.04669
291.8960 33.36214
292.3781 32.34716
292.8602 30.97602
293.3423 29.43278
293.8245 27.83540
294.3066 26.19285
294.7887 24.53403
295.2708 22.86018
295.7529 21.20052
296.2350 19.61891
296.7172 18.12331
297.1993 16.71725
297.6814 15.48330
298.1635 14.33222
298.6456 12.99736
299.1277 11.23440
299.6099 9.440788
300.0920 8.399906
300.5741 8.005203
301.0562 7.638081
301.5383 6.679062
302.0204 5.459869
302.5026 4.666660
302.9847 4.542755
303.4668 4.616154
303.9489 4.349689
304.4310 3.818409
304.9131 3.262379
305.3953 2.711555
305.8774 2.266380
306.3595 2.145329
306.8416 2.464073
307.3237 2.763142
307.8058 2.583157
308.2880 2.073936
308.7701 1.576042
309.2522 1.155006
309.7343 0.8725620
310.2164 0.8972780
310.6985 1.289383
311.1807 1.511879
311.6628 0.9694600
312.1449 5.5851001E-02
312.6270 0.6066320
313.1091 0.4979740
313.5912 0.2732850
314.0734 0.3517110
314.5555 0.7463300
315.0376 1.209690
315.5197 1.705418
316.0018 2.174374
316.4839 2.537025
316.9661 2.739979
317.4482 2.868099
317.9303 2.954407
318.4124 2.996561
318.8945 2.983665
319.3766 2.772230
319.8588 2.582706
320.3409 2.586533
320.8230 3.062185
321.3051 3.418457
321.7872 3.455414
322.2693 3.244600
322.7515 3.004457
323.2336 2.671568
323.7157 2.408310
324.1978 2.316523
324.6799 2.548868
325.1620 2.672445
325.6442 2.641006
326.1263 2.463438
326.6084 2.158464
327.0905 1.436905
327.5726 0.8478950
328.0547 0.6336360
328.5369 1.014317
329.0190 1.082138
329.5011 0.6012120
329.9832 9.8403998E-02
330.4653 0.6495880
330.9474 1.013306
331.4296 1.274647
331.9117 1.364292
332.3938 1.260933
332.8759 1.457029
333.3580 2.132286
333.8401 2.940069
334.3223 3.595989
334.8044 4.024876
335.2865 4.466921
335.7686 4.970974
336.2507 5.515495
336.7328 5.943375
337.2150 6.190481
337.6971 6.439980
338.1792 6.788029
338.6613 7.220387
339.1434 7.819214
339.6255 8.673758
340.1077 9.628342
340.5898 10.32025
341.0719 10.67875
341.5540 11.02314
342.0361 11.55217
342.5182 12.28409
343.0003 12.73986
343.4825 12.84772
343.9646 12.84172
344.4467 13.07064
344.9288 13.53402
345.4109 13.99022
345.8930 14.42885
346.3752 14.79221
346.8573 14.77967
347.3394 14.36602
347.8215 13.78596
348.3036 13.19435
348.7857 12.61084
349.2679 12.14097
349.7500 11.84618
350.2321 11.64188
350.7142 11.39978
351.1963 11.12144
351.6784 10.80881
352.1606 10.33949
352.6427 9.859385
353.1248 9.686152
353.6069 9.941635
354.0890 10.30811
354.5711 10.46306
355.0533 10.45073
355.5354 10.39729
356.0175 10.32138
356.4996 10.26557
356.9817 10.25232
357.4638 10.27629
357.9460 10.41540
358.4281 10.79639
358.9102 11.31369
359.3923 11.80769
359.8744 12.23132
360.3565 12.60069
360.8387 12.85260
361.3208 13.00658
361.8029 13.29445
362.2850 13.97080
362.7671 14.74986
363.2492 15.38696
363.7314 15.56591
364.2135 15.90582
364.6956 16.72845
365.1777 17.88439
365.6598 18.90116
366.1419 19.53808
366.6241 20.10885
367.1062 20.75241
367.5883 21.50193
368.0704 22.27954
368.5525 23.09548
369.0346 23.93164
369.5168 24.76571
369.9989 25.44135
370.4810 26.21097
370.9631 27.24517
371.4452 28.60503
371.9273 29.78426
372.4095 30.58045
372.8916 31.30967
373.3737 32.26543
373.8558 33.59779
374.3379 34.87709
374.8200 36.07881
375.3022 37.21283
375.7843 38.25793
376.2664 39.20765
376.7485 40.12611
377.2306 41.03122
377.7127 41.90217
378.1949 42.90980
378.6770 44.01939
379.1591 45.25471
379.6412 46.65117
380.1233 48.25145
380.6054 49.93881
381.0876 51.73144
381.5697 53.58631
382.0518 55.26470
382.5339 56.70475
383.0160 58.09904
383.4981 59.57434
383.9803 61.16634
384.4624 62.95038
384.9445 65.03670
385.4266 67.27390
385.9087 69.45094
386.3908 71.51956
386.8730 73.49819
387.3551 75.31568
387.8372 77.13092
388.3193 79.24555
388.8014 81.77845
389.2835 84.35325
389.7657 86.53802
390.2478 88.48920
390.7299 90.54594
391.2120 93.12495
391.6941 95.74468
392.1762 97.99246
392.6584 99.80704
393.1405 101.3989
393.6226 102.6289
394.1047 103.7899
394.5868 105.1769
395.0689 107.1360
395.5511 109.0842
396.0332 110.6906
396.5153 112.0522
396.9974 113.6947
397.4795 116.2129
397.9616 118.7166
398.4438 120.6878
398.9259 121.6356
399.4080 122.8226
399.8901 124.6451
400.3722 126.7412
400.8543 128.4115
401.3365 129.3111
401.8186 130.2092
402.3007 131.3437
402.7828 132.7686
403.2649 133.9563
403.7470 134.8655
404.2292 135.5841
404.7113 136.1972
405.1934 136.7599
405.6755 137.0757
406.1576 137.1064
406.6397 136.8755
407.1219 136.4935
407.6040 136.0023
408.0861 135.1848
408.5682 133.9142
409.0503 132.2084
409.5324 129.9551
410.0146 127.0771
410.4967 123.8803
410.9788 120.8117
411.4609 117.8629
411.9430 114.7022
412.4251 111.0659
412.9073 107.2185
413.3894 103.6496
413.8715 100.3377
414.3536 96.94923
414.8357 93.08102
415.3178 88.91470
415.8000 84.82036
416.2821 80.77103
416.7642 76.94036
417.2463 73.67384
417.7284 70.75515
418.2105 67.70605
418.6927 63.80285
419.1748 59.96577
419.6569 56.97662
420.1390 54.97770
420.6211 53.01314
421.1032 50.54914
421.5854 47.87325
422.0675 45.29707
422.5496 42.73421
423.0317 40.43190
423.5138 38.51225
423.9959 36.94391
424.4781 35.40386
424.9602 33.92035
425.4423 32.42818
425.9244 30.86357
426.4065 29.06104
426.8886 27.52405
427.3708 26.42847
427.8529 25.51199
428.3350 24.32802
428.8171 22.63360
429.2992 21.12121
429.7813 20.02360
430.2635 19.32926
430.7456 18.46347
431.2277 17.31064
431.7098 16.25209
432.1919 15.70137
432.6740 15.71769
433.1562 15.47271
433.6383 14.79197
434.1204 13.90794
434.6025 13.24350
435.0846 12.79773
435.5667 12.54003
436.0489 12.60373
436.5310 12.84473
437.0131 12.77029
437.4952 12.35451
437.9773 11.87852
438.4594 11.61021
438.9415 11.48371
439.4236 11.35655
439.9058 11.15714
440.3879 10.97586
440.8700 10.94765
441.3521 11.02375
441.8342 11.03079
442.3163 10.76528
442.7985 10.46289
443.2806 10.31055
443.7627 10.35616
444.2448 10.45443
444.7269 10.58448
445.2090 10.71992
445.6912 10.82888
446.1733 10.88913
446.6554 10.93485
447.1375 10.94738
447.6196 10.93454
448.1017 10.99004
448.5839 11.05977
449.0660 11.25080
449.5481 11.65695
450.0302 12.61668
450.5123 13.07306
450.9944 12.80786
451.4766 12.18638
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