#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:35:52 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1177 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100055.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100055
loop_
_publ_author_name
'Susse P'
_publ_section_title
;
 Die kristallstruktur des botryogens Locality: Rammelsberg mine near
 Goslar, Germany
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              760
_journal_page_last               767
_journal_paper_doi               10.1107/S0567740868003171
_journal_volume                  24
_journal_year                    1968
_chemical_compound_source        R070581
_chemical_formula_sum            'Fe1.08 H11.25 Mg0.2 Mn0.25 O16 S2 Zn0.47'
_chemical_name_mineral           Zincobotryogen
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.13
_cell_angle_gamma                90
_cell_length_a                   10.526
_cell_length_b                   17.872
_cell_length_c                   7.136
_cell_volume                     1321.502
_cod_original_formula_sum        'Zn.47 Mn.25 Mg.2 Fe1.08 S2 O16 H11.25'
_cod_database_code               9007502
_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            R070581.rod
_rod_data_source.block           3500000
_rod_database.code               2100055
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 9007502 COD http://www.crystallography.net/cod/9007502.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
152.6555 0.0000000E+00
153.1376 14.00195
153.6197 22.35156
154.1018 43.97217
154.5840 76.77393
155.0661 53.11523
155.5482 17.95410
156.0303 5.020996
156.5124 15.08154
156.9945 14.92529
157.4767 6.281738
157.9588 47.43408
158.4409 68.92041
158.9230 39.98682
159.4051 5.105957
159.8872 9.627441
160.3694 0.6230470
160.8515 21.84717
161.3336 47.42578
161.8157 76.81982
162.2978 106.6025
162.7799 136.3018
163.2621 166.2778
163.7442 198.3760
164.2263 233.2964
164.7084 266.9072
165.1905 288.5864
165.6726 278.6025
166.1548 288.0391
166.6369 343.9521
167.1190 413.1694
167.6011 456.1270
168.0832 451.1245
168.5653 411.7646
169.0475 405.4453
169.5296 479.5254
170.0117 538.3906
170.4938 556.5547
170.9759 549.5098
171.4580 545.6182
171.9402 564.5332
172.4223 605.6104
172.9044 637.1060
173.3865 644.2114
173.8686 657.9551
174.3507 698.6147
174.8329 760.1792
175.3150 816.9458
175.7971 846.3325
176.2792 844.8843
176.7613 856.4097
177.2434 898.8779
177.7256 940.7202
178.2077 952.0835
178.6898 931.1812
179.1719 911.6982
179.6540 931.5767
180.1361 992.7563
180.6183 1043.491
181.1004 1067.890
181.5825 1082.871
182.0646 1111.216
182.5467 1159.094
183.0289 1209.815
183.5110 1239.652
183.9931 1251.621
184.4752 1269.193
184.9573 1303.517
185.4394 1349.292
185.9216 1395.249
186.4037 1441.290
186.8858 1483.307
187.3679 1510.493
187.8500 1523.506
188.3321 1552.175
188.8143 1629.711
189.2964 1748.063
189.7785 1841.266
190.2606 1878.742
190.7427 1899.978
191.2248 1935.730
191.7070 1988.189
192.1891 2046.954
192.6712 2103.293
193.1533 2156.910
193.6354 2210.489
194.1175 2271.140
194.5997 2328.077
195.0818 2375.157
195.5639 2411.035
196.0460 2436.848
196.5281 2448.561
197.0102 2434.858
197.4924 2442.042
197.9745 2486.015
198.4566 2547.331
198.9387 2617.274
199.4208 2693.430
199.9029 2768.035
200.3851 2825.371
200.8672 2854.072
201.3493 2885.218
201.8314 2925.217
202.3135 2968.478
202.7956 3009.467
203.2778 3045.580
203.7599 3079.004
204.2420 3116.647
204.7241 3165.200
205.2062 3209.177
205.6883 3248.544
206.1705 3281.981
206.6526 3309.308
207.1347 3330.598
207.6168 3344.362
208.0989 3343.009
208.5810 3301.836
209.0632 3271.546
209.5453 3270.076
210.0274 3282.990
210.5095 3282.044
210.9916 3253.607
211.4737 3202.749
211.9559 3175.851
212.4380 3199.351
212.9201 3215.787
213.4022 3205.335
213.8843 3175.137
214.3664 3144.543
214.8486 3127.446
215.3307 3122.714
215.8128 3101.906
216.2949 3045.383
216.7770 2995.559
217.2591 2967.488
217.7413 2960.540
218.2234 2969.668
218.7055 2993.229
219.1876 3031.179
219.6697 3068.170
220.1518 3106.826
220.6340 3142.531
221.1161 3171.050
221.5982 3194.012
222.0803 3220.918
222.5624 3259.393
223.0446 3312.499
223.5267 3378.770
224.0088 3459.657
224.4909 3541.850
224.9730 3610.714
225.4551 3670.735
225.9373 3739.222
226.4194 3842.050
226.9015 3976.471
227.3836 4092.083
227.8657 4174.381
228.3478 4250.131
228.8300 4340.022
229.3121 4444.103
229.7942 4566.216
230.2763 4728.213
230.7584 4918.647
231.2405 5075.707
231.7227 5172.306
232.2048 5239.569
232.6869 5313.396
233.1690 5397.400
233.6511 5478.357
234.1332 5536.314
234.6154 5580.567
235.0975 5639.789
235.5796 5754.963
236.0617 5877.225
236.5438 5925.895
237.0259 5883.289
237.5081 5818.610
237.9902 5786.468
238.4723 5772.857
238.9544 5748.354
239.4365 5705.502
239.9186 5645.015
240.4008 5564.201
240.8829 5456.786
241.3650 5343.885
241.8471 5239.711
242.3292 5141.190
242.8113 5041.109
243.2935 4939.787
243.7756 4834.141
244.2577 4716.136
244.7398 4584.019
245.2219 4442.312
245.7040 4290.271
246.1862 4131.180
246.6683 3973.352
247.1504 3824.017
247.6325 3678.840
248.1146 3521.743
248.5967 3342.552
249.0789 3172.951
249.5610 3039.682
250.0431 2928.950
250.5252 2810.660
251.0073 2663.083
251.4894 2496.164
251.9716 2345.016
252.4537 2214.791
252.9358 2092.688
253.4179 1970.715
253.9000 1850.597
254.3821 1735.971
254.8643 1628.492
255.3464 1528.597
255.8285 1436.165
256.3106 1348.376
256.7927 1275.049
257.2748 1224.921
257.7570 1189.283
258.2391 1151.160
258.7212 1096.471
259.2033 1032.169
259.6854 986.3140
260.1675 967.4419
260.6497 954.9224
261.1318 940.6250
261.6139 925.6523
262.0960 911.5928
262.5781 897.9243
263.0602 886.1587
263.5424 883.7119
264.0245 894.8403
264.5066 909.4717
264.9887 934.9678
265.4708 959.4639
265.9529 961.9062
266.4351 922.8320
266.9172 856.9541
267.3993 822.4780
267.8814 845.1826
268.3635 859.0859
268.8456 843.3511
269.3278 806.3306
269.8099 758.0063
270.2920 700.2749
270.7741 637.9297
271.2562 589.7188
271.7383 568.3125
272.2205 540.1963
272.7026 494.1582
273.1847 437.0186
273.6668 376.4702
274.1489 315.2046
274.6310 255.2778
275.1132 202.7681
275.5953 158.2036
276.0774 121.7158
276.5595 99.90869
277.0416 82.69434
277.5237 56.43506
278.0059 13.14600
278.4880 37.06934
278.9701 69.13623
279.4522 72.44482
279.9343 76.60254
280.4164 105.8755
280.8986 164.0229
281.3807 114.6904
281.8628 83.22461
282.3449 68.65527
282.8270 121.3979
283.3091 87.37500
283.7913 88.22314
284.2734 90.56494
284.7555 44.52148
285.2376 57.42432
285.7198 73.04541
286.2019 97.13281
286.6840 102.1479
287.1661 78.93506
287.6482 60.33838
288.1303 54.64258
288.6125 54.06982
289.0946 53.75195
289.5767 52.26709
290.0588 49.50732
290.5409 45.20410
291.0230 39.03906
291.5052 32.21826
291.9873 26.01660
292.4694 18.46973
292.9515 5.739746
293.4336 12.31543
293.9157 28.12451
294.3979 29.25000
294.8800 10.64209
295.3621 1.459961
295.8442 14.89258
296.3263 32.02295
296.8084 42.46484
297.2906 45.31006
297.7727 47.30273
298.2548 56.73633
298.7369 75.02637
299.2190 88.54590
299.7011 89.31689
300.1833 90.57617
300.6654 101.5103
301.1475 120.5562
301.6296 137.0522
302.1117 139.8901
302.5938 128.7793
303.0760 120.3979
303.5581 113.3579
304.0402 111.6328
304.5223 121.5127
305.0044 139.1748
305.4865 152.5581
305.9687 146.2603
306.4508 124.0264
306.9329 123.9199
307.4150 163.5146
307.8971 202.7837
308.3792 221.9180
308.8614 226.8081
309.3435 230.5850
309.8256 241.9028
310.3077 257.8945
310.7898 267.3237
311.2719 265.7036
311.7541 265.6558
312.2362 267.6660
312.7183 275.5088
313.2004 297.2197
313.6825 343.2856
314.1646 399.5693
314.6468 436.1558
315.1289 448.2734
315.6110 453.3735
316.0931 450.3315
316.5752 447.6729
317.0573 456.5479
317.5395 483.1016
318.0216 517.8296
318.5037 547.7021
318.9858 571.8467
319.4679 596.1182
319.9500 619.6929
320.4322 646.2954
320.9143 682.1167
321.3964 730.9468
321.8785 779.2280
322.3606 809.8164
322.8427 822.5474
323.3249 841.0376
323.8070 874.3799
324.2891 915.4424
324.7712 955.5020
325.2533 993.5547
325.7354 1035.387
326.2176 1089.561
326.6997 1153.121
327.1818 1206.905
327.6639 1241.011
328.1460 1271.680
328.6281 1317.980
329.1103 1379.546
329.5924 1439.498
330.0745 1488.671
330.5566 1530.411
331.0387 1571.442
331.5208 1610.188
332.0030 1654.475
332.4851 1718.626
332.9672 1798.333
333.4493 1869.808
333.9314 1924.410
334.4135 1967.212
334.8957 1998.509
335.3778 2015.808
335.8599 2043.836
336.3420 2110.248
336.8241 2206.083
337.3062 2282.092
337.7884 2322.618
338.2705 2346.886
338.7526 2365.708
339.2347 2386.965
339.7168 2416.646
340.1989 2459.530
340.6811 2509.253
341.1632 2559.269
341.6453 2621.017
342.1274 2667.510
342.6095 2676.611
343.0916 2656.884
343.5738 2645.284
344.0559 2660.130
344.5380 2693.634
345.0201 2720.698
345.5022 2744.733
345.9843 2758.287
346.4665 2751.564
346.9486 2734.761
347.4307 2726.854
347.9128 2735.419
348.3949 2745.893
348.8770 2731.575
349.3592 2678.541
349.8413 2628.600
350.3234 2589.638
350.8055 2552.142
351.2876 2504.123
351.7697 2443.993
352.2519 2383.737
352.7340 2339.320
353.2161 2318.758
353.6982 2284.024
354.1803 2233.957
354.6624 2171.741
355.1446 2091.140
355.6267 1999.405
356.1088 1916.173
356.5909 1853.589
357.0730 1809.002
357.5551 1774.849
358.0373 1771.755
358.5194 1763.300
359.0015 1734.697
359.4836 1691.469
359.9657 1644.081
360.4478 1596.589
360.9300 1550.964
361.4121 1516.755
361.8942 1500.875
362.3763 1489.246
362.8584 1486.684
363.3405 1483.488
363.8227 1466.949
364.3048 1433.492
364.7869 1397.271
365.2690 1384.466
365.7511 1405.212
366.2333 1419.605
366.7154 1417.184
367.1975 1411.492
367.6796 1411.589
368.1617 1418.951
368.6439 1429.542
369.1260 1438.982
369.6081 1447.077
370.0902 1458.609
370.5723 1480.970
371.0544 1499.461
371.5366 1500.856
372.0187 1490.943
372.5008 1488.243
372.9829 1503.904
373.4650 1536.266
373.9471 1582.750
374.4293 1654.654
374.9114 1716.419
375.3935 1736.336
375.8756 1736.933
376.3577 1754.444
376.8398 1808.639
377.3220 1876.625
377.8041 1932.874
378.2862 1977.683
378.7683 2004.685
379.2504 1999.514
379.7325 1980.253
380.2147 1974.319
380.6968 1986.293
381.1789 2003.750
381.6610 2018.513
382.1431 2032.120
382.6252 2053.104
383.1074 2089.832
383.5895 2123.729
384.0716 2124.764
384.5537 2092.468
385.0358 2055.567
385.5179 2014.317
386.0001 1976.098
386.4822 1955.649
386.9643 1955.262
387.4464 1951.455
387.9285 1921.146
388.4106 1860.865
388.8928 1803.167
389.3749 1740.485
389.8570 1686.551
390.3391 1657.622
390.8212 1646.533
391.3033 1627.793
391.7855 1584.012
392.2676 1520.326
392.7497 1470.434
393.2318 1455.312
393.7139 1427.815
394.1960 1367.625
394.6782 1293.948
395.1603 1233.705
395.6424 1196.711
396.1245 1171.776
396.6066 1137.993
397.0887 1096.395
397.5709 1042.905
398.0530 960.2930
398.5351 880.2378
399.0172 825.6597
399.4993 797.4028
399.9814 780.1265
400.4636 760.9575
400.9457 740.5903
401.4278 710.1875
401.9099 656.5054
402.3920 606.1123
402.8741 570.6279
403.3563 544.7476
403.8384 516.2407
404.3205 476.8184
404.8026 431.5713
405.2847 394.2920
405.7668 365.7725
406.2490 343.3726
406.7311 336.4355
407.2132 330.2153
407.6953 307.9316
408.1774 263.1260
408.6595 213.5059
409.1417 176.0376
409.6238 150.2681
410.1059 126.9634
410.5880 103.1870
411.0701 82.29980
411.5522 71.79639
412.0344 71.38379
412.5165 60.82471
412.9986 15.82031
413.4807 40.00781
413.9628 60.28955
414.4449 36.34961
414.9271 11.26514
415.4092 22.65381
415.8913 66.75293
416.3734 99.86914
416.8555 118.9438
417.3376 127.5791
417.8198 124.0791
418.3019 111.2749
418.7840 97.19189
419.2661 85.63428
419.7482 75.94092
420.2303 66.13916
420.7125 50.54297
421.1946 42.61377
421.6767 52.61719
422.1588 66.77295
422.6409 70.89355
423.1230 61.48682
423.6052 43.52246
424.0873 22.56689
424.5694 2.477051
425.0515 26.50635
425.5336 52.89307
426.0157 75.39209
426.4979 84.77441
426.9800 87.50098
427.4621 99.29785
427.9442 131.7749
428.4263 181.7192
428.9084 233.7397
429.3906 288.9121
429.8727 345.0396
430.3548 397.3735
430.8369 452.3203
431.3190 518.3120
431.8011 598.7871
432.2833 682.9775
432.7654 752.9287
433.2475 807.4272
433.7296 875.9961
434.2117 970.0679
434.6938 1074.258
435.1760 1173.173
435.6581 1267.930
436.1402 1372.351
436.6223 1492.039
437.1044 1626.144
437.5865 1777.508
438.0687 1948.032
438.5508 2122.643
439.0329 2292.716
439.5150 2457.705
439.9971 2617.040
440.4792 2758.196
440.9614 2905.347
441.4435 3072.064
441.9256 3256.230
442.4077 3452.160
442.8898 3660.897
443.3719 3876.421
443.8541 4087.544
444.3362 4288.721
444.8183 4498.636
445.3004 4729.018
445.7825 4963.180
446.2646 5193.131
446.7468 5415.064
447.2289 5621.712
447.7110 5804.838
448.1931 5964.334
448.6753 6119.432
449.1574 6312.479
449.6395 6454.198
450.1216 6493.087
450.6037 6474.269
451.0858 6465.393
451.5680 6499.377
452.0501 6547.516
452.5322 6553.417
453.0143 6510.571
453.4964 6446.967
453.9785 6352.478
454.4607 6248.750
454.9428 6152.315
455.4249 6063.146
455.9070 5959.838
456.3891 5827.516
456.8712 5669.676
457.3534 5490.127
457.8355 5279.223
458.3176 5075.234
458.7997 4913.832
459.2818 4778.221
459.7639 4631.569
460.2461 4460.411
460.7282 4284.343
461.2103 4116.446
461.6924 3954.668
462.1745 3789.820
462.6566 3616.420
463.1388 3444.935
463.6209 3296.924
464.1030 3181.643
464.5851 3055.665
465.0672 2899.119
465.5493 2741.020
466.0315 2607.618
466.5136 2500.935
466.9957 2405.929
467.4778 2310.447
467.9599 2214.794
468.4420 2118.782
468.9242 2016.771
469.4063 1921.225
469.8884 1836.213
470.3705 1759.001
470.8526 1687.506
471.3347 1619.380
471.8169 1549.776
472.2990 1463.418
472.7811 1348.904
473.2632 1264.827
473.7453 1245.757
474.2274 1233.846
474.7096 1196.354
475.1917 1136.094
475.6738 1075.722
476.1559 1025.496
476.6380 985.5879
477.1201 958.0459
477.6023 944.4478
478.0844 933.7764
478.5665 919.0063
479.0486 903.6035
479.5307 896.0884
480.0128 906.0264
480.4950 907.8555
480.9771 874.6313
481.4592 827.5928
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1245.132 19.10254
1245.615 31.53906
1246.097 37.36670
1246.579 36.89136
1247.061 29.21973
1247.543 12.43433
1248.025 6.712891
1248.507 18.48926
1248.989 32.18384
1249.471 49.92749
1249.953 62.10522
1250.436 61.57935
1250.918 60.98438
1251.400 75.61914
1251.882 97.48608
1252.364 97.91870
1252.846 77.85596
1253.328 72.00830
1253.810 80.14111
1254.293 93.87915
1254.775 110.3149
1255.257 118.7168
1255.739 113.1959
1256.221 108.2117
1256.703 122.3105
1257.185 142.0264
1257.667 146.9526
1258.150 146.3579
1258.632 145.8058
1259.114 143.6985
1259.596 144.7937
1260.078 143.4543
1260.560 138.5470
1261.042 137.0634
1261.524 129.2013
1262.006 129.0309
1262.489 129.2568
1262.971 112.8274
1263.453 98.95386
1263.935 97.84619
1264.417 106.8079
1264.899 108.3059
1265.381 98.19824
1265.863 85.92969
1266.345 69.51538
1266.828 75.41016
1267.310 107.3921
1267.792 124.3633
1268.274 113.1985
1268.756 93.86792
1269.238 89.50806
1269.720 95.51831
1270.202 102.9688
1270.685 110.7463
1271.167 113.2627
1271.649 109.5029
1272.131 97.48022
1272.613 79.65039
1273.095 60.19409
1273.577 39.89307
1274.059 29.74585
1274.542 49.78955
1275.024 65.66821
1275.506 58.74243
1275.988 47.65381
1276.470 38.84155
1276.952 33.43652
1277.434 33.51221
1277.916 37.57642
1278.398 38.93408
1278.880 36.76880
1279.363 30.94946
1279.845 21.91968
1280.327 14.51074
1280.809 9.857666
1281.291 5.526611
1281.773 0.1113280
1282.255 0.7153320
1282.737 12.41309
1283.220 20.18506
1283.702 0.0000000E+00
