#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 12:50:53 +0300 (Thu, 26 Apr 2018) $
#$Revision: 446 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100001.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_8100001
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
_cod_original_formula_sum        'Fe S O8 H7'
_cod_database_code               9008150
_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            R050153.rod
_rod_data_source.block           3500000
_rod_database.code               8100001
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
118.5369 0.0000000E+00
119.0190 0.2892000
119.5011 1.004608
119.9832 1.459175
120.4653 2.658600
120.9474 5.142807
121.4296 8.117264
121.9117 10.92074
122.3938 13.35141
122.8759 15.81875
123.3580 18.25362
123.8401 20.26965
124.3223 21.86189
124.8044 22.96467
125.2865 23.74355
125.7686 24.40685
126.2507 26.09097
126.7328 29.14385
127.2150 32.24338
127.6971 34.72447
128.1792 35.47952
128.6613 35.21070
129.1434 34.38222
129.6255 32.63261
130.1077 29.35487
130.5898 24.60651
131.0719 20.01429
131.5540 15.37754
132.0361 11.02230
132.5182 7.231510
133.0004 4.012936
133.4825 1.419998
133.9646 0.3093260
134.4467 1.398842
134.9288 2.147945
135.4109 2.672630
135.8931 2.956783
136.3752 2.907417
136.8573 2.321922
137.3394 1.641838
137.8215 1.072784
138.3036 0.6141050
138.7858 0.2500310
139.2679 1.7067000E-02
139.7500 5.0896000E-02
140.2321 0.2632830
140.7142 0.7559890
141.1963 1.290527
141.6785 1.853554
142.1606 2.397217
142.6427 2.815407
143.1248 2.900566
143.6069 2.243683
144.0890 2.238884
144.5712 3.111366
145.0533 4.346672
145.5354 5.666512
146.0175 6.968056
146.4996 8.263657
146.9817 9.569717
147.4639 10.81258
147.9460 12.19444
148.4281 14.00109
148.9102 15.87659
149.3923 17.31804
149.8744 18.09141
150.3566 18.49100
150.8387 19.19907
151.3208 20.22873
151.8029 21.40820
152.2850 22.63621
152.7671 23.95569
153.2493 25.50687
153.7314 27.44903
154.2135 29.59128
154.6956 31.58215
155.1777 33.37675
155.6598 35.09327
156.1420 36.86088
156.6241 38.68411
157.1062 40.34226
157.5883 41.74960
158.0704 42.90714
158.5525 43.70884
159.0347 44.04382
159.5168 44.25191
159.9989 44.88992
160.4810 46.12645
160.9631 47.38956
161.4452 48.78287
161.9274 50.01691
162.4095 50.78735
162.8916 50.93202
163.3737 50.58282
163.8558 50.14158
164.3379 49.38283
164.8201 48.84465
165.3022 48.68123
165.7843 48.76264
166.2664 48.84704
166.7485 48.75641
167.2306 48.59207
167.7128 49.26665
168.1949 51.01289
168.6770 53.33684
169.1591 56.17894
169.6412 59.53329
170.1233 63.51273
170.6055 68.27126
171.0876 73.80985
171.5697 78.67271
172.0518 82.58633
172.5339 86.23927
173.0160 90.33788
173.4982 94.64194
173.9803 98.00880
174.4624 99.41181
174.9445 98.77785
175.4266 98.06885
175.9087 96.96957
176.3909 95.94422
176.8730 95.43149
177.3551 95.44942
177.8372 95.94498
178.3193 96.92719
178.8014 98.38342
179.2836 100.3025
179.7657 102.9352
180.2478 105.9520
180.7299 108.8695
181.2120 111.5935
181.6941 114.4222
182.1763 117.7647
182.6584 121.3480
183.1405 124.6169
183.6226 127.1938
184.1047 129.2510
184.5868 131.3398
185.0690 133.2614
185.5511 135.5523
186.0332 138.3744
186.5153 141.6736
186.9974 145.3384
187.4795 149.1344
187.9617 153.1345
188.4438 158.2433
188.9259 164.9377
189.4080 172.4397
189.8901 180.5223
190.3722 189.1930
190.8544 198.6910
191.3365 209.5078
191.8186 221.9106
192.3007 231.5925
192.7828 238.5303
193.2649 242.9676
193.7471 244.9041
194.2292 244.3497
194.7113 241.2170
195.1934 235.2684
195.6755 226.1299
196.1576 216.0085
196.6398 203.4629
197.1219 191.3716
197.6040 180.7545
198.0861 171.8497
198.5682 164.6598
199.0503 159.3075
199.5325 156.0725
200.0146 153.9236
200.4967 153.5028
200.9788 153.5722
201.4609 153.5932
201.9430 153.4225
202.4252 152.7299
202.9073 151.1838
203.3894 148.6649
203.8715 145.5542
204.3536 141.7861
204.8357 137.4673
205.3179 132.5411
205.8000 126.9562
206.2821 121.2439
206.7642 115.7846
207.2463 110.5654
207.7284 105.6996
208.2106 101.2034
208.6927 97.07722
209.1748 93.34817
209.6569 90.02368
210.1390 87.02590
210.6211 84.17774
211.1033 81.55576
211.5854 79.52469
212.0675 78.31239
212.5496 77.76662
213.0317 77.66671
213.5138 78.29380
213.9960 78.75890
214.4781 78.30738
214.9602 77.29369
215.4423 76.42733
215.9244 76.03755
216.4065 76.08176
216.8886 76.39635
217.3708 76.92352
217.8529 77.86884
218.3350 79.40640
218.8171 81.35112
219.2992 83.35158
219.7813 85.12834
220.2635 86.76143
220.7456 88.81401
221.2277 91.73354
221.7098 94.54068
222.1919 96.87765
222.6740 98.88289
223.1562 100.8400
223.6383 102.9535
224.1204 105.1937
224.6025 107.1883
225.0846 108.8402
225.5667 110.2960
226.0489 111.6634
226.5310 112.8591
227.0131 113.7770
227.4952 114.3832
227.9773 114.6539
228.4594 114.1637
228.9416 112.4583
229.4237 110.4277
229.9058 108.2279
230.3879 105.8424
230.8700 103.2204
231.3521 100.3107
231.8343 97.11414
232.3164 93.75644
232.7985 90.01287
233.2806 86.36340
233.7627 82.66420
234.2448 79.14636
234.7270 76.25610
235.2091 74.32207
235.6912 73.24483
236.1733 72.11156
236.6554 70.60825
237.1375 69.38071
237.6197 68.76225
238.1018 68.58276
238.5839 68.41512
239.0660 67.97996
239.5481 67.38797
240.0302 67.26265
240.5124 67.86028
240.9945 68.54816
241.4766 69.17725
241.9587 69.72920
242.4408 70.18346
242.9229 70.55499
243.4051 70.79951
243.8872 70.77163
244.3693 70.41927
244.8514 69.88522
245.3335 69.18456
245.8156 68.35280
246.2978 67.51730
246.7799 66.80044
247.2620 66.04655
247.7441 64.89607
248.2262 63.23421
248.7083 61.40440
249.1905 59.54967
249.6726 57.67715
250.1547 55.77168
250.6368 53.84770
251.1189 51.87407
251.6010 49.79174
252.0832 47.56306
252.5653 45.33910
253.0474 43.01620
253.5295 40.70177
254.0116 38.84173
254.4937 37.75259
254.9759 36.97387
255.4580 35.96331
255.9401 34.71527
256.4222 33.44793
256.9043 32.36205
257.3864 31.40471
257.8686 30.27316
258.3507 28.78077
258.8328 27.25061
259.3149 26.00439
259.7970 24.99288
260.2791 23.93038
260.7613 22.55060
261.2434 20.93547
261.7255 19.49025
262.2076 18.25130
262.6897 17.25155
263.1718 16.50053
263.6540 15.95907
264.1361 15.49922
264.6182 15.09241
265.1003 14.71806
265.5824 14.13413
266.0645 13.12968
266.5467 12.25462
267.0288 11.83728
267.5109 11.73956
267.9930 11.65430
268.4751 11.34854
268.9572 10.89858
269.4394 10.65279
269.9215 10.81902
270.4036 10.86565
270.8857 10.48940
271.3678 9.881664
271.8499 9.346458
272.3321 9.051628
272.8142 8.945839
273.2963 8.871418
273.7784 8.769554
274.2605 8.845184
274.7426 9.379723
275.2248 10.02263
275.7069 10.33226
276.1890 10.08480
276.6711 9.462231
277.1532 8.901726
277.6353 8.316330
278.1175 7.984661
278.5996 7.986801
279.0817 8.199692
279.5638 8.556000
280.0459 9.032505
280.5280 9.532291
281.0102 9.853565
281.4923 9.886471
281.9744 9.968777
282.4565 10.11153
282.9386 10.32604
283.4207 10.69465
283.9029 11.21410
284.3850 11.70169
284.8671 11.82214
285.3492 11.30310
285.8313 11.09783
286.3134 11.62009
286.7956 12.13641
287.2777 12.13427
287.7598 11.59155
288.2419 10.89606
288.7240 10.51277
289.2061 10.56556
289.6883 10.49370
290.1704 10.39253
290.6525 10.10070
291.1346 9.457603
291.6167 8.519810
292.0988 7.499496
292.5810 6.581387
293.0631 5.770836
293.5452 5.030609
294.0273 4.485287
294.5094 3.883469
294.9915 3.038410
295.4737 2.063736
295.9558 1.216579
296.4379 0.6965330
296.9200 0.4793320
297.4021 0.2241170
297.8842 0.1931990
298.3664 0.5166400
298.8485 0.6207200
299.3306 0.6094280
299.8127 0.6618690
300.2948 0.8867230
300.7769 1.203896
301.2591 1.278908
301.7412 0.7608180
302.2233 0.4109310
302.7054 0.3426820
303.1875 0.4565930
303.6696 0.7052610
304.1518 1.061161
304.6339 1.401779
305.1160 1.454567
305.5981 0.9385720
306.0802 0.5353390
306.5623 0.2125020
307.0445 2.3975000E-02
307.5266 6.2804997E-02
308.0087 0.3306390
308.4908 0.6913720
308.9729 0.9540710
309.4550 1.090740
309.9372 1.188087
310.4193 1.220123
310.9014 1.243065
311.3835 1.277649
311.8656 1.333282
312.3477 1.418583
312.8299 1.537201
313.3120 1.688145
313.7941 1.904209
314.2762 2.221714
314.7583 2.561199
315.2404 2.974993
315.7226 3.393795
316.2047 3.664082
316.6868 3.659698
317.1689 3.397892
317.6510 3.145834
318.1331 2.810551
318.6153 2.587999
319.0974 2.594347
319.5795 2.726954
320.0616 2.858532
320.5437 2.928226
321.0258 2.908327
321.5080 2.699787
321.9901 1.991392
322.4722 1.482882
322.9543 1.290745
323.4364 1.273787
323.9185 1.338964
324.4007 1.441483
324.8828 1.513924
325.3649 1.423367
325.8470 1.015511
326.3291 0.7374440
326.8112 0.7145820
327.2934 0.7102110
327.7755 0.5351720
328.2576 0.1831440
328.7397 0.1925930
329.2218 0.4067960
329.7039 0.3917160
330.1861 0.5536820
330.6682 1.069479
331.1503 1.569622
331.6324 1.861708
332.1145 1.998739
332.5966 2.149216
333.0788 2.441767
333.5609 2.868736
334.0430 3.298786
334.5251 3.802912
335.0072 4.234184
335.4893 4.468349
335.9715 4.633287
336.4536 4.923220
336.9357 5.438393
337.4178 6.100639
337.8999 6.659130
338.3820 7.006893
338.8642 7.409674
339.3463 7.959583
339.8284 8.531057
340.3105 9.015884
340.7926 9.384260
341.2747 9.667883
341.7568 9.902103
342.2390 10.04250
342.7211 10.24513
343.2032 10.55885
343.6853 10.88455
344.1674 11.23159
344.6495 11.55733
345.1317 11.74566
345.6138 11.66512
346.0959 11.29846
346.5780 10.95667
347.0601 10.43281
347.5422 10.15206
348.0244 10.39326
348.5065 10.94881
348.9886 11.45448
349.4707 11.68714
349.9528 11.70438
350.4349 11.72630
350.9171 11.71459
351.3992 11.77415
351.8813 11.90265
352.3634 12.11118
352.8455 12.44761
353.3276 12.92646
353.8098 13.43311
354.2919 13.75631
354.7740 13.82109
355.2561 13.93054
355.7382 14.08573
356.2203 14.31019
356.7025 14.64906
357.1846 15.09418
357.6667 15.57323
358.1488 16.02041
358.6309 16.42732
359.1130 16.82358
359.5952 17.22169
360.0773 17.63352
360.5594 17.94967
361.0415 18.27407
361.5236 18.84052
362.0057 19.87727
362.4879 21.16985
362.9700 22.08943
363.4521 22.52532
363.9342 22.91959
364.4163 23.21913
364.8984 23.63808
365.3806 24.48726
365.8627 25.90170
366.3448 27.42741
366.8269 28.45343
367.3090 28.93118
367.7911 29.48572
368.2733 30.32471
368.7554 31.24563
369.2375 32.07634
369.7196 32.82125
370.2017 33.62204
370.6838 34.55773
371.1660 35.62571
371.6481 36.85400
372.1302 38.37430
372.6123 39.79609
373.0944 40.78651
373.5765 41.48439
374.0587 42.21125
374.5408 43.06744
375.0229 44.06495
375.5050 45.23203
375.9871 46.58562
376.4692 47.95730
376.9514 49.21041
377.4335 50.42725
377.9156 51.72861
378.3977 53.11859
378.8798 54.64114
379.3619 56.38034
379.8441 58.33316
380.3262 60.32725
380.8083 62.29034
381.2904 64.28708
381.7725 66.45421
382.2546 68.77200
382.7368 71.03613
383.2189 73.16306
383.7010 75.25319
384.1831 77.39711
384.6652 79.60033
385.1473 81.80461
385.6295 83.88290
386.1116 85.94766
386.5937 88.58337
387.0758 92.39527
387.5579 96.19859
388.0400 99.23557
388.5222 101.6731
389.0043 104.0662
389.4864 106.6226
389.9685 109.3199
390.4506 112.1259
390.9327 115.0503
391.4149 118.0745
391.8970 121.2733
392.3791 124.5326
392.8612 127.7622
393.3433 130.9273
393.8254 133.9427
394.3076 136.6541
394.7897 138.9731
395.2718 141.4888
395.7539 144.2995
396.2360 147.2099
396.7181 150.0721
397.2003 152.9261
397.6824 155.9161
398.1645 159.1884
398.6466 162.6091
399.1287 165.6007
399.6108 167.9825
400.0930 170.1052
400.5751 171.9837
401.0572 173.6329
401.5393 175.0427
402.0214 176.2177
402.5035 177.2545
402.9857 178.3331
403.4678 179.6373
403.9499 180.4229
404.4320 180.7186
404.9141 180.5583
405.3962 179.9043
405.8784 178.7993
406.3605 177.3364
406.8426 175.5929
407.3247 173.5568
407.8068 171.2224
408.2889 168.7186
408.7711 165.6889
409.2532 161.8742
409.7353 157.6428
410.2174 153.3953
410.6995 149.2781
411.1816 145.0921
411.6638 140.4412
412.1459 135.2249
412.6280 130.2162
413.1101 125.7733
413.5922 121.3690
414.0743 116.6965
414.5565 111.8132
415.0386 106.9755
415.5207 102.3354
416.0028 97.89619
416.4849 93.69090
416.9670 89.76967
417.4492 85.96324
417.9313 82.29617
418.4134 78.65284
418.8955 74.82700
419.3776 70.64183
419.8597 66.55611
420.3419 62.89477
420.8240 59.66619
421.3061 57.02722
421.7882 55.30251
422.2703 53.83276
422.7524 51.76603
423.2346 49.10828
423.7167 46.61339
424.1988 44.65308
424.6809 42.96512
425.1630 41.14867
425.6451 39.17195
426.1273 37.30957
426.6094 35.78554
427.0915 34.56825
427.5736 33.36896
428.0557 32.04398
428.5378 30.88866
429.0200 30.16746
429.5021 29.69950
429.9842 29.06393
430.4663 28.08305
430.9484 27.06823
431.4305 26.58898
431.9127 27.11300
432.3948 26.98891
432.8769 25.47379
433.3590 23.86778
433.8411 23.20058
434.3232 23.39421
434.8054 23.68191
435.2875 23.48565
435.7696 22.84568
436.2517 22.17014
436.7338 21.33322
437.2159 20.60713
437.6981 19.97716
438.1802 19.50297
438.6623 19.33524
439.1444 19.49767
439.6265 19.71248
440.1086 19.53626
440.5908 18.83437
441.0729 18.18370
441.5550 17.43990
442.0371 16.87821
442.5192 16.70445
443.0013 16.82175
443.4835 16.99900
443.9656 17.12956
444.4477 17.17754
444.9298 16.97844
445.4119 16.38332
445.8940 15.92028
446.3762 15.83774
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