#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:00:30 +0300 (Thu, 26 Apr 2018) $
#$Revision: 593 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000133.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_1000133
loop_
_publ_author_name
'Fanfani, L.'
'Nunzi, A.'
'Zanazzi, P. F.'
_publ_section_title
;
 The crystal structure of butlerite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              751
_journal_page_last               757
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        R110160
_chemical_formula_sum            'Fe H3 O7 S'
_chemical_name_mineral           Butlerite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.38
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.50
_cell_length_b                   7.37
_cell_length_c                   5.84
_cell_volume                     265.493
_exptl_crystal_density_diffrn    2.539
_cod_original_formula_sum        'Fe S O7 H3'
_cod_database_code               9000225
_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            R110160.rod
_rod_data_source.block           3500000
_rod_database.code               1000133
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 9000225 COD http://www.crystallography.net/cod/9000225.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
193.3301 0.0000000E+00
193.8123 0.4956050
194.2944 1.149780
194.7765 2.100891
195.2586 1.496826
195.7407 0.1221920
196.2228 1.130005
196.7050 1.387695
197.1871 0.2860720
197.6692 3.768311
198.1513 7.251160
198.6334 9.974915
199.1155 12.89667
199.5977 16.58594
200.0798 21.08289
200.5619 26.17047
201.0440 31.72675
201.5261 37.81226
202.0082 44.10284
202.4904 50.40564
202.9725 57.04242
203.4546 64.20691
203.9367 71.92120
204.4188 80.11841
204.9009 88.66034
205.3831 97.44714
205.8652 106.8743
206.3473 117.6536
206.8294 128.4728
207.3115 138.4032
207.7936 147.3531
208.2758 156.0250
208.7579 165.3494
209.2400 175.6319
209.7221 185.9048
210.2042 195.9752
210.6863 206.1295
211.1685 216.7456
211.6506 227.8288
212.1327 238.9347
212.6148 249.4827
213.0969 259.0534
213.5790 268.7265
214.0612 279.1899
214.5433 289.3102
215.0254 298.2491
215.5075 305.7623
215.9896 312.3381
216.4717 318.5419
216.9539 324.1645
217.4360 329.9296
217.9181 336.6906
218.4002 343.1890
218.8823 348.0639
219.3644 350.9678
219.8466 352.8910
220.3287 355.1523
220.8108 357.9218
221.2929 360.0950
221.7750 361.5720
222.2571 362.3500
222.7393 362.2554
223.2214 361.1768
223.7035 359.7310
224.1856 358.8156
224.6677 358.4068
225.1498 357.4973
225.6320 355.8529
226.1141 353.5443
226.5962 350.5623
227.0783 346.7491
227.5604 342.7026
228.0425 338.8692
228.5247 335.2597
229.0068 331.8350
229.4889 328.8614
229.9710 326.1135
230.4531 322.9306
230.9352 319.1120
231.4174 315.1516
231.8995 311.3560
232.3816 307.6865
232.8637 304.1714
233.3458 300.9915
233.8279 297.9973
234.3101 294.4537
234.7922 289.8048
235.2743 285.5868
235.7564 282.8396
236.2385 281.1102
236.7206 279.4316
237.2028 277.5398
237.6849 275.3647
238.1670 272.4996
238.6491 268.9945
239.1312 264.5982
239.6133 258.8717
240.0955 252.3549
240.5776 245.8131
241.0597 239.7253
241.5418 234.0286
242.0239 228.6245
242.5060 223.8341
242.9882 218.8926
243.4703 213.6868
243.9524 208.1671
244.4345 202.2328
244.9166 195.8289
245.3987 189.0090
245.8809 182.2328
246.3630 175.7897
246.8451 169.0536
247.3272 161.5891
247.8093 153.8731
248.2914 146.6505
248.7736 140.2361
249.2557 134.4289
249.7378 128.3452
250.2199 121.3449
250.7020 114.7282
251.1841 108.5924
251.6663 102.8510
252.1484 96.90646
252.6305 90.39609
253.1126 83.72186
253.5947 77.94693
254.0768 74.15576
254.5590 70.14438
255.0411 65.42194
255.5232 60.53769
256.0053 56.04797
256.4874 52.20352
256.9695 48.87146
257.4517 45.74857
257.9338 42.78906
258.4159 40.13220
258.8980 37.84756
259.3801 35.85541
259.8622 34.07919
260.3444 32.48865
260.8265 31.00415
261.3086 29.45645
261.7907 27.41666
262.2728 26.01437
262.7549 25.88278
263.2371 26.16159
263.7192 25.98505
264.2013 25.09650
264.6834 23.71820
265.1655 22.11481
265.6476 20.00540
266.1298 18.48822
266.6119 17.74597
267.0940 17.43060
267.5761 17.45096
268.0582 17.74756
268.5403 17.85745
269.0225 17.11798
269.5046 15.21576
269.9867 13.98062
270.4688 13.88602
270.9509 14.21466
271.4330 14.44443
271.9152 14.49988
272.3973 14.41183
272.8794 14.19391
273.3615 13.82721
273.8436 13.47293
274.3257 12.96072
274.8079 12.55469
275.2900 12.59293
275.7721 13.04507
276.2542 13.44482
276.7363 13.47162
277.2184 13.15158
277.7006 12.77213
278.1827 11.91229
278.6648 11.34314
279.1469 11.88989
279.6290 13.40799
280.1111 14.71240
280.5933 15.01132
281.0754 14.57919
281.5575 14.48639
282.0396 14.83545
282.5217 15.39432
283.0038 16.20633
283.4860 17.18558
283.9681 17.85126
284.4502 17.90274
284.9323 17.55978
285.4144 17.28015
285.8965 16.97980
286.3787 16.92358
286.8608 17.54428
287.3429 18.60065
287.8250 19.14371
288.3071 18.67767
288.7892 17.82053
289.2714 17.48312
289.7535 17.71094
290.2356 17.98267
290.7177 18.26624
291.1998 18.41721
291.6819 17.95609
292.1641 16.58588
292.6462 14.94116
293.1283 13.64902
293.6104 12.67700
294.0925 11.91714
294.5746 11.48804
295.0568 11.22327
295.5389 10.75861
296.0210 9.990479
296.5031 9.211243
296.9852 8.777283
297.4673 8.549896
297.9495 8.117371
298.4316 7.141083
298.9137 5.968781
299.3958 5.140076
299.8779 4.713074
300.3600 4.406708
300.8422 4.186920
301.3243 3.942078
301.8064 3.458069
302.2885 2.511536
302.7706 1.461426
303.2527 0.7256770
303.7349 0.3159180
304.2170 3.7415002E-02
304.6991 0.5623320
305.1812 1.038910
305.6633 1.118240
306.1454 0.6131900
306.6276 6.0791001E-02
307.1097 5.2292001E-02
307.5918 0.2507630
308.0739 0.6097560
308.5560 0.9796750
309.0381 1.275253
309.5203 1.361023
310.0024 1.209320
310.4845 1.136902
310.9666 1.396545
311.4487 1.933228
311.9308 2.497330
312.4130 3.123062
312.8951 3.629639
313.3772 3.828125
313.8593 3.758148
314.3414 3.629822
314.8235 3.453094
315.3057 3.299408
315.7878 3.370193
316.2699 3.718842
316.7520 4.204071
317.2341 4.965439
317.7162 5.792587
318.1984 6.159592
318.6805 5.454788
319.1626 4.370895
319.6447 4.176086
320.1268 5.096100
320.6089 5.756607
321.0911 4.840256
321.5732 3.327347
322.0553 2.636917
322.5374 3.362076
323.0195 4.469528
323.5016 4.892960
323.9838 4.637665
324.4659 4.317886
324.9480 4.121094
325.4301 3.999741
325.9122 3.903214
326.3943 3.836380
326.8765 3.763565
327.3586 3.643845
327.8407 3.488037
328.3228 3.374741
328.8049 3.340378
329.2870 3.325317
329.7692 3.281052
330.2513 3.210114
330.7334 3.107712
331.2155 3.014847
331.6976 2.885925
332.1797 2.595657
332.6619 2.094681
333.1440 1.528732
333.6261 0.8555300
334.1082 0.1881410
334.5903 0.1426240
335.0724 0.3055270
335.5546 0.9786680
336.0367 1.144073
336.5188 0.7652890
337.0009 0.2244110
337.4830 0.3531800
337.9651 0.9259190
338.4473 1.413177
338.9294 1.781219
339.4115 2.097015
339.8936 2.426239
340.3757 2.761078
340.8578 2.985367
341.3400 2.937149
341.8221 2.892242
342.3042 3.260391
342.7863 4.086166
343.2684 5.024338
343.7505 5.971100
344.2327 6.904922
344.7148 7.743195
345.1969 8.426376
345.6790 9.126190
346.1611 10.10216
346.6432 11.30353
347.1254 12.44736
347.6075 13.37628
348.0896 14.25058
348.5717 15.27313
349.0538 16.47241
349.5359 17.64243
350.0181 18.53738
350.5002 19.27902
350.9823 20.37418
351.4644 21.95822
351.9465 23.80994
352.4286 25.96033
352.9108 28.31781
353.3929 30.47491
353.8750 32.17084
354.3571 33.58087
354.8392 35.16479
355.3214 36.98924
355.8035 38.80301
356.2856 40.48373
356.7677 42.07721
357.2498 43.67346
357.7319 45.30499
358.2141 46.95813
358.6962 48.59955
359.1783 50.17996
359.6604 52.05804
360.1425 54.49606
360.6246 57.09155
361.1068 59.53409
361.5889 61.81326
362.0710 63.88397
362.5531 65.68872
363.0352 67.23181
363.5173 68.67676
363.9995 69.74988
364.4816 71.08801
364.9637 73.02087
365.4458 75.40518
365.9279 77.98672
366.4100 80.68039
366.8922 83.37186
367.3743 85.60953
367.8564 87.00464
368.3385 88.56320
368.8206 90.39362
369.3027 92.41626
369.7849 94.58450
370.2670 96.86130
370.7491 99.20532
371.2312 101.6260
371.7133 104.3579
372.1954 106.3502
372.6776 106.7384
373.1597 107.1601
373.6418 108.6945
374.1239 111.2373
374.6060 114.0219
375.0881 116.4903
375.5703 118.6324
376.0524 120.7361
376.5345 122.5717
377.0166 124.8177
377.4987 128.0950
377.9808 131.6289
378.4630 134.3479
378.9451 135.8457
379.4272 136.6989
379.9093 138.0990
380.3914 140.0258
380.8735 142.3745
381.3557 145.4057
381.8378 148.7179
382.3199 152.0595
382.8020 155.3706
383.2841 158.6573
383.7662 161.9086
384.2484 165.1325
384.7305 168.3552
385.2126 171.3675
385.6947 174.6133
386.1768 178.2478
386.6589 182.2202
387.1411 186.5112
387.6232 191.2365
388.1053 196.1282
388.5874 200.0932
389.0695 202.5318
389.5516 205.1459
390.0338 208.0943
390.5159 211.5434
390.9980 215.8913
391.4801 221.2415
391.9622 226.6400
392.4443 230.7491
392.9265 233.3597
393.4086 236.4726
393.8907 240.7296
394.3728 245.2385
394.8549 249.6107
395.3370 253.7896
395.8192 257.6755
396.3013 261.4005
396.7834 264.7896
397.2655 267.0460
397.7476 267.7148
398.2297 268.4191
398.7119 270.2545
399.1940 272.5620
399.6761 274.5671
400.1582 276.1732
400.6403 277.2158
401.1224 277.5670
401.6046 277.2271
402.0867 276.0460
402.5688 273.6126
403.0509 270.6882
403.5330 268.2658
404.0151 266.3577
404.4973 264.2523
404.9794 261.6454
405.4615 258.6385
405.9436 255.4861
406.4257 252.2814
406.9078 248.5714
407.3900 243.9434
407.8721 238.4599
408.3542 232.5746
408.8363 226.2122
409.3184 219.5698
409.8005 212.7963
410.2827 205.8763
410.7648 198.8026
411.2469 191.5317
411.7290 184.1976
412.2111 177.1311
412.6932 170.3594
413.1754 163.7493
413.6575 157.3800
414.1396 151.1164
414.6217 144.7345
415.1038 138.2288
415.5859 131.8253
416.0681 125.8075
416.5502 120.2495
417.0323 114.2111
417.5144 107.0487
417.9965 100.1587
418.4786 93.91125
418.9608 88.38281
419.4429 83.65598
419.9250 79.80209
420.4071 76.58707
420.8892 73.38425
421.3713 70.46515
421.8535 67.13721
422.3356 62.90079
422.8177 58.60056
423.2998 54.89273
423.7819 51.84711
424.2640 49.14853
424.7462 46.42532
425.2283 43.62521
425.7104 41.43988
426.1925 40.45044
426.6746 39.48318
427.1567 37.87903
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428.1210 35.15762
428.6031 35.37137
429.0852 36.30380
429.5673 36.93048
430.0494 37.06659
430.5316 37.56857
431.0137 38.49960
431.4958 39.98599
431.9779 42.32672
432.4600 45.47281
432.9421 48.78815
433.4243 51.63235
433.9064 54.21133
434.3885 57.45041
434.8706 61.49231
435.3527 65.99728
435.8348 70.81027
436.3170 75.93390
436.7991 81.47583
437.2812 87.38254
437.7633 93.79413
438.2454 100.8575
438.7275 108.5729
439.2097 116.7489
439.6918 125.2471
440.1739 134.2302
440.6560 143.9530
441.1381 154.4131
441.6202 165.3958
442.1024 177.1841
442.5845 189.2698
443.0666 200.8417
443.5487 211.8799
444.0308 223.1534
444.5129 235.3415
444.9951 248.2762
445.4772 260.8555
445.9593 273.2281
446.4414 285.0769
446.9235 296.4797
447.4056 307.2460
447.8878 317.0771
448.3699 325.9068
448.8520 334.0111
449.3341 341.8722
449.8162 349.7908
450.2983 356.1372
450.7805 360.1724
451.2626 363.6181
451.7447 367.4570
452.2268 371.5269
452.7089 375.0408
453.1910 377.3357
453.6732 378.7211
454.1553 380.7114
454.6374 383.7378
455.1195 386.7858
455.6016 389.2116
456.0837 391.9087
456.5659 395.4298
457.0480 399.9629
457.5301 405.5884
458.0122 412.3338
458.4943 420.2272
458.9764 429.5463
459.4586 440.9008
459.9407 452.8319
460.4228 464.2688
460.9049 475.6949
461.3870 488.0560
461.8691 501.8977
462.3513 516.4297
462.8334 530.9521
463.3155 545.4332
463.7976 559.1393
464.2797 572.2701
464.7618 583.9289
465.2440 593.1717
465.7261 600.0970
466.2082 605.2085
466.6903 609.0378
467.1724 610.9869
467.6545 610.2710
468.1367 606.8602
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469.1009 593.8524
469.5830 584.5272
470.0651 572.5415
470.5472 556.9717
471.0294 540.4528
471.5115 523.7505
471.9936 506.4561
472.4757 487.7393
472.9578 467.5018
473.4399 446.5451
473.9221 425.7889
474.4042 405.2617
474.8863 384.8187
475.3684 363.7776
475.8505 343.3400
476.3326 323.7784
476.8148 305.2143
477.2969 287.8850
477.7790 272.0328
478.2611 257.2483
478.7432 242.9023
479.2253 229.0390
479.7075 215.6718
480.1896 202.7687
480.6717 190.4615
481.1538 178.9309
481.6359 168.1318
482.1180 157.7449
482.6002 147.3489
483.0823 137.3089
483.5644 128.7550
484.0465 122.1846
484.5286 115.4223
485.0107 106.9907
485.4929 98.14261
485.9750 90.31451
486.4571 83.79855
486.9392 77.82425
487.4213 71.99600
487.9034 66.36023
488.3856 61.13742
488.8677 56.35394
489.3498 51.69202
489.8319 46.80341
490.3140 41.75323
490.7961 37.32294
491.2783 33.68466
491.7604 30.43097
492.2425 27.41827
492.7246 24.63232
493.2067 22.12723
493.6888 19.93417
494.1710 17.75458
494.6531 15.09732
495.1352 11.53552
495.6173 8.900635
496.0994 7.737152
496.5815 6.829559
497.0637 5.817841
497.5458 4.589752
498.0279 2.985321
498.5100 0.8703000
498.9921 1.461151
499.4742 3.329346
499.9564 4.680878
500.4385 5.682373
500.9206 6.192261
501.4027 6.508209
501.8848 6.726257
502.3669 6.889313
502.8491 7.075684
503.3312 7.337158
503.8133 7.661041
504.2954 7.992615
504.7775 8.305695
505.2596 8.758606
505.7418 9.794647
506.2239 10.78207
506.7060 10.74362
507.1881 9.388275
507.6702 7.966309
508.1523 7.009949
508.6345 6.415558
509.1166 6.241272
509.5987 6.503723
510.0808 6.396667
510.5629 5.122955
511.0450 2.805084
511.5272 0.9895020
512.0093 4.2693999E-02
512.4914 0.9146420
512.9735 1.997009
513.4556 3.315277
513.9377 5.015350
514.4199 7.105103
514.9020 9.478546
515.3841 12.03442
515.8662 14.80215
516.3483 17.52817
516.8304 20.34525
517.3126 23.01218
517.7947 25.07660
518.2768 27.02118
518.7589 29.58292
519.2410 33.07089
519.7231 37.06201
520.2053 41.06491
520.6874 45.09418
521.1695 48.88995
521.6516 52.05688
522.1337 55.40976
522.6158 59.49460
523.0980 64.17856
523.5801 69.13120
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1263.147 4.689056
1263.629 4.303108
1264.111 3.783928
1264.594 3.722855
1265.076 4.009338
1265.558 4.049782
1266.040 3.728722
1266.522 3.254326
1267.004 2.669807
1267.486 2.735001
1267.968 3.484726
1268.450 3.800346
1268.932 3.874733
1269.415 3.582909
1269.897 3.201996
1270.379 3.041672
1270.861 2.704262
1271.343 2.700600
1271.825 2.164581
1272.307 2.377136
1272.789 2.314964
1273.271 1.932922
1273.754 1.490883
1274.236 1.095741
1274.718 0.9621120
1275.200 1.534828
1275.682 1.914848
1276.164 1.299057
1276.646 0.4974900
1277.128 8.1490003E-02
1277.611 6.6924997E-02
1278.093 8.2801998E-02
1278.575 3.1470999E-02
1279.057 0.4726180
1279.539 1.346214
1280.021 1.686447
1280.503 1.236839
1280.985 0.9880070
1281.468 1.087830
1281.950 1.074936
1282.432 0.8728100
1282.914 0.7431110
1283.396 0.9646150
1283.878 1.254646
1284.360 0.9603200
1284.842 0.3068160
1285.324 0.0000000E+00
