#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:50:29 +0300 (Thu, 24 May 2018) $
#$Revision: 819 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000309.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_1000309
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
_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            R110160.rod
_rod_data_source.block           3500000
_rod_database.code               1000309
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
177.7553 0.0000000E+00
178.2374 3.284058
178.7195 5.251770
179.2017 4.046143
179.6838 0.3955080
180.1659 1.464355
180.6480 1.480591
181.1301 0.7511600
181.6122 0.5370480
182.0944 0.5963750
182.5765 4.1565001E-02
183.0586 1.557434
183.5407 3.932251
184.0228 7.170776
184.5049 11.32800
184.9871 15.36713
185.4692 17.33582
185.9513 17.68591
186.4334 18.77051
186.9155 21.69324
187.3976 26.17480
187.8798 31.67920
188.3619 38.28992
188.8440 45.26617
189.3261 51.15985
189.8082 56.12567
190.2903 61.61462
190.7725 68.21326
191.2546 75.97510
191.7367 84.76227
192.2188 94.66675
192.7009 105.3453
193.1830 116.0968
193.6652 126.8684
194.1473 137.9329
194.6294 149.0188
195.1115 160.2065
195.5936 172.8654
196.0757 187.3269
196.5579 202.8126
197.0400 217.8120
197.5221 232.2625
198.0042 246.8668
198.4863 262.1403
198.9684 278.0264
199.4506 294.4083
199.9327 311.1216
200.4148 328.2912
200.8969 346.1609
201.3790 365.0333
201.8611 383.8818
202.3433 401.7709
202.8254 418.5006
203.3075 436.9685
203.7896 457.7384
204.2717 479.8286
204.7538 500.1152
205.2360 517.8768
205.7181 536.4064
206.2002 558.0710
206.6823 583.4155
207.1644 607.9584
207.6465 631.0665
208.1287 653.2316
208.6108 676.6882
209.0929 701.7510
209.5750 727.2940
210.0571 752.5742
210.5392 777.8731
211.0214 802.1937
211.5035 825.4127
211.9856 847.5927
212.4677 869.6163
212.9498 891.6288
213.4319 913.3906
213.9140 935.1658
214.3962 957.3620
214.8783 978.4007
215.3604 998.0229
215.8425 1016.417
216.3246 1033.468
216.8067 1049.184
217.2889 1063.811
217.7710 1077.619
218.2531 1090.676
218.7352 1102.712
219.2173 1113.718
219.6994 1123.752
220.1816 1132.756
220.6637 1140.792
221.1458 1147.795
221.6279 1153.839
222.1100 1159.465
222.5921 1162.639
223.0743 1162.543
223.5564 1159.866
224.0385 1157.716
224.5206 1156.634
225.0027 1155.457
225.4848 1153.475
225.9670 1150.494
226.4491 1147.413
226.9312 1144.521
227.4133 1141.638
227.8954 1137.391
228.3775 1131.185
228.8597 1124.699
229.3418 1119.112
229.8239 1115.032
230.3060 1110.383
230.7881 1104.704
231.2702 1098.282
231.7524 1092.799
232.2345 1088.810
232.7166 1085.005
233.1987 1080.780
233.6808 1076.309
234.1629 1070.882
234.6451 1063.718
235.1272 1055.454
235.6093 1048.108
236.0914 1044.217
236.5735 1040.018
237.0556 1033.324
237.5378 1023.002
238.0199 1012.720
238.5020 1002.781
238.9841 993.0640
239.4662 983.6226
239.9483 975.4078
240.4305 966.2023
240.9126 954.5347
241.3947 938.9545
241.8768 924.3549
242.3589 911.6956
242.8410 900.1584
243.3232 886.4650
243.8053 869.9946
244.2874 852.3651
244.7695 834.5302
245.2516 816.4421
245.7337 797.7938
246.2159 778.3534
246.6980 758.1957
247.1801 738.1331
247.6622 718.0316
248.1443 697.8745
248.6264 677.8298
249.1086 657.5578
249.5907 637.9407
250.0728 619.3338
250.5549 601.3072
251.0370 582.5795
251.5191 562.3699
252.0013 542.7430
252.4834 524.3926
252.9655 507.9315
253.4476 491.6921
253.9297 475.5637
254.4118 459.7091
254.8940 443.9301
255.3761 427.6600
255.8582 412.4849
256.3403 399.3448
256.8224 388.9648
257.3046 378.1648
257.7867 366.9330
258.2688 355.3203
258.7509 343.3247
259.2330 330.5269
259.7151 318.7346
260.1973 308.6533
260.6794 300.8728
261.1615 293.0497
261.6436 285.3527
262.1257 277.6620
262.6078 269.6860
263.0900 261.2208
263.5721 253.2862
264.0542 246.3433
264.5363 240.3661
265.0184 234.7528
265.5005 229.6224
265.9827 224.7025
266.4648 219.3635
266.9469 213.4649
267.4290 207.8372
267.9111 202.5367
268.3932 197.5706
268.8754 192.8434
269.3575 188.4570
269.8396 184.2503
270.3217 180.1542
270.8038 176.2100
271.2859 172.1357
271.7681 167.7933
272.2502 163.2258
272.7323 159.0912
273.2144 155.7130
273.6965 152.3824
274.1786 148.2349
274.6608 142.9625
275.1429 138.0026
275.6250 133.7434
276.1071 130.1081
276.5892 126.3493
277.0714 122.6051
277.5535 118.7977
278.0356 114.8900
278.5177 110.8827
278.9998 106.8384
279.4819 102.7242
279.9641 98.56927
280.4462 94.69720
280.9283 91.08875
281.4104 87.77484
281.8925 84.88898
282.3746 82.44513
282.8568 79.66895
283.3389 76.27911
283.8210 72.62659
284.3031 69.76270
284.7852 67.76300
285.2673 65.95538
285.7495 63.79193
286.2316 61.32343
286.7137 59.12982
287.1958 57.36963
287.6779 55.80780
288.1600 53.85138
288.6422 51.48804
289.1243 49.28345
289.6064 47.77448
290.0885 46.79724
290.5706 45.61829
291.0527 44.12250
291.5349 42.47693
292.0170 40.97546
292.4991 39.60266
292.9812 38.10699
293.4633 36.25360
293.9454 34.17133
294.4276 32.33075
294.9097 30.80945
295.3918 29.39111
295.8739 27.66559
296.3560 25.76349
296.8381 24.20636
297.3203 23.67847
297.8024 23.61084
298.2845 22.64423
298.7666 20.66724
299.2487 18.64606
299.7308 17.83673
300.2130 17.79572
300.6951 17.25598
301.1772 15.29840
301.6593 12.75812
302.1414 10.72321
302.6235 9.203613
303.1057 8.041565
303.5878 7.343933
304.0699 6.900757
304.5520 6.337646
305.0341 5.502380
305.5162 4.528259
305.9984 3.511169
306.4805 2.463318
306.9626 1.415955
307.4447 0.4656370
307.9268 0.4890140
308.4089 1.592773
308.8911 2.994446
309.3732 4.382080
309.8553 5.572632
310.3374 6.556396
310.8195 7.309082
311.3016 7.523254
311.7838 7.649963
312.2659 8.160706
312.7480 9.357422
313.2301 10.44684
313.7122 10.99194
314.1943 11.09137
314.6765 10.95160
315.1586 10.04999
315.6407 9.369141
316.1228 9.692993
316.6049 11.39374
317.0870 12.92590
317.5692 13.42181
318.0513 13.37268
318.5334 13.46582
319.0155 13.92749
319.4976 14.57104
319.9797 15.53314
320.4619 16.88983
320.9440 17.66443
321.4261 17.02240
321.9082 15.91052
322.3903 15.23096
322.8724 15.22827
323.3546 15.63641
323.8367 16.76929
324.3188 18.56976
324.8009 19.59448
325.2830 18.93799
325.7651 17.84717
326.2473 17.12860
326.7294 17.25543
327.2115 17.26819
327.6936 16.98474
328.1757 16.47400
328.6578 16.04285
329.1400 15.64948
329.6221 15.34515
330.1042 15.16754
330.5863 15.55341
331.0684 15.32098
331.5505 14.40247
332.0327 12.90045
332.5148 11.02802
332.9969 8.515381
333.4790 6.022339
333.9611 3.797974
334.4432 2.052856
334.9254 0.2628170
335.4075 3.472290
335.8896 6.893799
336.3717 9.466431
336.8538 10.65417
337.3359 12.14996
337.8180 14.31689
338.3001 17.13293
338.7823 20.72308
339.2644 25.30695
339.7465 30.14032
340.2286 34.43549
340.7107 38.01721
341.1928 41.85504
341.6750 45.88855
342.1571 50.32556
342.6392 55.76727
343.1213 62.40704
343.6034 69.40845
344.0855 76.20966
344.5677 82.76874
345.0498 89.90015
345.5319 97.62219
346.0140 105.9756
346.4961 115.2699
346.9782 125.4223
347.4604 135.6810
347.9425 144.7440
348.4246 153.4160
348.9067 164.4590
349.3888 178.2430
349.8709 193.2953
350.3531 208.0776
350.8352 222.6760
351.3173 237.3320
351.7994 252.2223
352.2815 267.3504
352.7636 282.6411
353.2458 298.0880
353.7279 314.3179
354.2100 332.2775
354.6921 351.3083
355.1742 370.1896
355.6563 388.6125
356.1385 406.9565
356.6206 425.7688
357.1027 445.0217
357.5848 464.0017
358.0669 481.8997
358.5490 499.7554
359.0312 518.6137
359.5133 539.4288
359.9954 560.0803
360.4775 579.6139
360.9596 598.2668
361.4417 616.1505
361.9239 632.9913
362.4060 649.5962
362.8881 666.1937
363.3702 682.6578
363.8523 699.9500
364.3344 719.5476
364.8166 739.7327
365.2987 758.7390
365.7808 775.0886
366.2629 790.6746
366.7450 805.7482
367.2271 820.3279
367.7093 834.8109
368.1914 849.1747
368.6735 863.5142
369.1556 878.0554
369.6377 893.0477
370.1198 907.3591
370.6020 920.3870
371.0841 932.5652
371.5662 945.6096
372.0483 959.8440
372.5304 974.3383
373.0125 988.8314
373.4947 1003.238
373.9768 1017.277
374.4589 1030.609
374.9410 1043.903
375.4231 1058.148
375.9052 1073.915
376.3874 1089.588
376.8695 1104.250
377.3516 1118.213
377.8337 1133.383
378.3158 1150.159
378.7979 1167.795
379.2801 1185.200
379.7622 1202.557
380.2443 1220.860
380.7264 1240.411
381.2085 1261.170
381.6906 1283.575
382.1728 1307.474
382.6549 1331.981
383.1370 1356.185
383.6191 1380.425
384.1012 1404.500
384.5833 1428.225
385.0655 1453.062
385.5476 1481.182
386.0297 1512.248
386.5118 1543.367
386.9939 1572.992
387.4760 1602.289
387.9582 1633.521
388.4403 1667.028
388.9224 1700.353
389.4045 1731.073
389.8866 1760.228
390.3687 1789.464
390.8509 1818.499
391.3330 1848.289
391.8151 1880.731
392.2972 1914.937
392.7793 1948.017
393.2614 1978.350
393.7436 2006.908
394.2257 2035.116
394.7078 2063.279
395.1899 2090.278
395.6720 2116.229
396.1541 2140.632
396.6363 2162.705
397.1184 2181.884
397.6005 2199.003
398.0826 2214.434
398.5647 2228.265
399.0468 2239.695
399.5290 2249.589
400.0111 2256.488
400.4932 2259.236
400.9753 2255.678
401.4574 2250.946
401.9395 2246.333
402.4217 2241.112
402.9038 2231.772
403.3859 2217.694
403.8680 2200.440
404.3501 2180.656
404.8322 2158.606
405.3144 2133.702
405.7965 2106.252
406.2786 2075.920
406.7607 2042.162
407.2428 2004.795
407.7249 1964.682
408.2071 1921.874
408.6892 1876.629
409.1713 1832.026
409.6534 1788.140
410.1355 1743.288
410.6176 1695.854
411.0998 1645.890
411.5819 1594.570
412.0640 1541.398
412.5461 1488.026
413.0282 1436.445
413.5103 1386.492
413.9925 1336.183
414.4746 1282.805
414.9567 1228.238
415.4388 1176.472
415.9209 1127.578
416.4030 1079.530
416.8852 1029.056
417.3673 978.0166
417.8494 929.2794
418.3315 884.8485
418.8136 841.9545
419.2957 797.8732
419.7779 753.3239
420.2600 710.2561
420.7421 670.5829
421.2242 632.3552
421.7063 595.0916
422.1884 557.5836
422.6706 521.8961
423.1527 488.1725
423.6348 456.4011
424.1169 426.4015
424.5990 398.2659
425.0811 371.3573
425.5633 345.4454
426.0454 320.4227
426.5275 296.7269
427.0096 274.0186
427.4917 252.6101
427.9738 232.7623
428.4560 215.0513
428.9381 197.7260
429.4202 180.5858
429.9023 163.9159
430.3844 147.5629
430.8665 131.2039
431.3487 116.3751
431.8308 104.1180
432.3129 94.58093
432.7950 85.44043
433.2771 76.55530
433.7592 68.53027
434.2414 62.13098
434.7235 57.29895
435.2056 53.17822
435.6877 49.18140
436.1698 45.97534
436.6519 45.09546
437.1341 46.50745
437.6162 49.18396
438.0983 52.79663
438.5804 57.07715
439.0625 61.31396
439.5446 65.05493
440.0268 69.90344
440.5089 77.23291
440.9910 86.76160
441.4731 97.77356
441.9552 111.2018
442.4373 125.2948
442.9195 138.6409
443.4016 151.2616
443.8837 165.3438
444.3658 182.1106
444.8479 200.4772
445.3300 219.3645
445.8122 238.5918
446.2943 258.5527
446.7764 279.3293
447.2585 300.9291
447.7406 323.4161
448.2227 348.2450
448.7049 372.5315
449.1870 395.3424
449.6691 415.9960
450.1512 438.2479
450.6333 462.6057
451.1154 487.6450
451.5976 511.8347
452.0797 534.4219
452.5618 558.2911
453.0439 584.1057
453.5260 611.1656
454.0081 638.7733
454.4903 666.9451
454.9724 696.5546
455.4545 728.2759
455.9366 761.9495
456.4187 798.3949
456.9008 837.4551
457.3830 878.8972
457.8651 920.6630
458.3472 963.8369
458.8293 1010.166
459.3114 1061.730
459.7935 1115.631
460.2757 1169.294
460.7578 1222.691
461.2399 1276.880
461.7220 1333.022
462.2041 1390.066
462.6862 1446.831
463.1684 1503.387
463.6505 1557.969
464.1326 1610.510
464.6147 1659.646
465.0968 1704.433
465.5789 1746.007
466.0611 1780.558
466.5432 1807.405
467.0253 1826.435
467.5074 1838.096
467.9895 1842.457
468.4716 1839.388
468.9538 1828.753
469.4359 1810.221
469.9180 1785.273
470.4001 1753.299
470.8822 1714.970
471.3643 1670.850
471.8465 1620.334
472.3286 1565.389
472.8107 1504.935
473.2928 1440.836
473.7749 1378.795
474.2570 1319.342
474.7392 1260.803
475.2213 1201.553
475.7034 1141.930
476.1855 1084.120
476.6676 1028.289
477.1497 974.3781
477.6319 922.6416
478.1140 873.1667
478.5961 827.0129
479.0782 787.0172
479.5603 749.1265
480.0424 707.7105
480.5246 663.2065
481.0067 620.8077
481.4888 584.4794
481.9709 551.2590
482.4530 518.6230
482.9352 485.6379
483.4173 454.2972
483.8994 425.6394
484.3815 398.9231
484.8636 373.3469
485.3457 348.7449
485.8279 325.3116
486.3100 303.2422
486.7921 282.4855
487.2742 262.6051
487.7563 243.3779
488.2384 225.0390
488.7206 207.9438
489.2027 192.5425
489.6848 177.3458
490.1669 161.9834
490.6490 147.2173
491.1311 134.1393
491.6133 123.1182
492.0954 112.0807
492.5775 99.93976
493.0596 87.40863
493.5417 77.23944
494.0238 69.49481
494.5060 62.27942
494.9881 54.05249
495.4702 45.33496
495.9523 37.02734
496.4344 29.22681
496.9165 22.19763
497.3987 16.48120
497.8808 11.66614
498.3629 7.148132
498.8450 2.860229
499.3271 1.378052
499.8092 5.575317
500.2914 9.807251
500.7735 13.92712
501.2556 18.63788
501.7377 22.80865
502.2198 25.61786
502.7019 26.40668
503.1841 27.44507
503.6662 29.48004
504.1483 31.71332
504.6304 33.15619
505.1125 33.32312
505.5946 33.41425
506.0768 33.68097
506.5589 34.00635
507.0410 33.98309
507.5231 33.72052
508.0052 32.74304
508.4873 30.55048
508.9695 27.12683
509.4516 24.44055
509.9337 22.77014
510.4158 20.78021
510.8979 16.56604
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1303.016 0.0000000E+00
