#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:42:30 +0300 (Thu, 07 Jun 2018) $
#$Revision: 942 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100037.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_2100037
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 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            R070581.rod
_rod_data_source.block           3500000
_rod_database.code               2100037
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
154.9511 0.0000000E+00
155.4332 31.73877
155.9154 41.27148
156.3975 15.96729
156.8796 0.6860350
157.3617 49.46973
157.8438 67.53711
158.3259 67.64062
158.8080 13.77002
159.2902 25.71436
159.7723 31.07568
160.2544 2.921387
160.7365 29.86572
161.2186 67.33350
161.7007 101.8359
162.1829 125.5112
162.6650 121.0825
163.1471 116.6812
163.6292 126.5928
164.1113 155.1450
164.5934 182.1890
165.0756 195.1460
165.5577 201.0151
166.0398 212.3945
166.5219 236.0981
167.0040 265.8262
167.4861 300.4482
167.9683 350.1138
168.4504 384.6934
168.9325 367.1440
169.4146 313.5410
169.8967 280.7168
170.3788 323.8726
170.8610 395.7188
171.3431 445.8037
171.8252 445.3677
172.3073 431.1201
172.7894 431.6514
173.2715 446.0352
173.7537 463.8643
174.2358 476.6484
174.7179 487.9990
175.2000 504.0503
175.6821 525.6177
176.1642 554.0454
176.6464 595.2969
177.1285 650.8940
177.6106 704.1948
178.0927 740.2402
178.5748 761.4648
179.0569 775.3149
179.5390 774.9326
180.0212 771.9653
180.5033 790.7930
180.9854 840.4531
181.4675 893.9497
181.9496 914.4023
182.4317 905.7759
182.9139 891.5464
183.3960 885.2095
183.8781 884.4443
184.3602 882.3438
184.8423 874.5444
185.3244 868.1479
185.8066 878.1094
186.2887 904.1021
186.7708 933.1772
187.2529 951.8271
187.7350 962.9834
188.2171 978.6675
188.6993 1001.221
189.1814 1031.072
189.6635 1073.373
190.1456 1130.402
190.6277 1187.326
191.1098 1222.840
191.5920 1239.373
192.0741 1264.124
192.5562 1312.288
193.0383 1379.725
193.5204 1441.214
194.0025 1497.302
194.4847 1547.927
194.9668 1589.551
195.4489 1621.645
195.9310 1658.731
196.4131 1711.046
196.8952 1777.322
197.3774 1837.904
197.8595 1889.598
198.3416 1936.756
198.8237 1988.397
199.3058 2043.838
199.7879 2102.064
200.2701 2162.046
200.7522 2223.628
201.2343 2286.074
201.7164 2349.729
202.1985 2413.734
202.6806 2474.250
203.1628 2529.010
203.6449 2586.052
204.1270 2654.325
204.6091 2736.870
205.0912 2811.522
205.5733 2873.416
206.0555 2923.840
206.5376 2973.265
207.0197 3024.423
207.5018 3070.095
207.9839 3101.060
208.4660 3113.814
208.9482 3127.358
209.4303 3147.261
209.9124 3173.846
210.3945 3198.613
210.8766 3221.624
211.3587 3242.680
211.8409 3261.248
212.3230 3276.255
212.8051 3287.557
213.2872 3299.494
213.7693 3311.767
214.2514 3326.478
214.7336 3343.375
215.2157 3363.421
215.6978 3388.852
216.1799 3424.471
216.6620 3454.855
217.1441 3470.418
217.6263 3465.496
218.1084 3465.930
218.5905 3469.792
219.0726 3479.231
219.5547 3504.735
220.0368 3559.998
220.5190 3607.662
221.0011 3620.204
221.4832 3571.165
221.9653 3556.998
222.4474 3595.583
222.9295 3677.100
223.4117 3745.726
223.8938 3801.137
224.3759 3848.788
224.8580 3889.840
225.3401 3918.746
225.8222 3959.094
226.3043 4010.701
226.7865 4074.372
227.2686 4169.752
227.7507 4313.415
228.2328 4466.812
228.7149 4594.896
229.1970 4683.688
229.6792 4775.827
230.1613 4883.246
230.6434 5006.879
231.1255 5119.043
231.6076 5207.580
232.0897 5291.316
232.5719 5393.752
233.0540 5522.698
233.5361 5655.429
234.0182 5791.396
234.5003 5935.159
234.9824 6061.334
235.4646 6168.010
235.9467 6256.196
236.4288 6326.234
236.9109 6367.224
237.3930 6410.332
237.8751 6471.692
238.3573 6569.137
238.8394 6628.731
239.3215 6643.299
239.8036 6623.540
240.2857 6587.759
240.7678 6527.740
241.2500 6464.981
241.7321 6412.632
242.2142 6395.405
242.6963 6322.430
243.1784 6164.575
243.6605 5957.374
244.1427 5795.081
244.6248 5705.752
245.1069 5621.570
245.5890 5510.450
246.0711 5361.969
246.5532 5208.087
247.0353 5049.694
247.5175 4885.924
247.9996 4716.616
248.4817 4535.632
248.9638 4356.297
249.4459 4187.488
249.9280 4037.403
250.4102 3880.410
250.8923 3709.703
251.3744 3527.898
251.8565 3363.703
252.3386 3223.340
252.8207 3088.881
253.3029 2948.184
253.7850 2798.374
254.2671 2647.582
254.7492 2495.271
255.2313 2341.887
255.7134 2199.997
256.1956 2071.311
256.6777 1953.841
257.1598 1844.655
257.6419 1741.397
258.1240 1651.854
258.6061 1581.993
259.0883 1530.514
259.5704 1459.604
260.0525 1345.710
260.5346 1242.242
261.0167 1212.073
261.4988 1300.273
261.9810 1350.349
262.4631 1317.776
262.9452 1200.585
263.4273 1122.882
263.9094 1098.713
264.3915 1096.020
264.8737 1077.764
265.3558 1032.468
265.8379 1004.135
266.3200 1010.764
266.8021 1054.655
267.2842 1073.132
267.7664 1053.488
268.2485 1025.537
268.7306 1029.167
269.2127 1078.302
269.6948 1117.039
270.1769 1129.681
270.6591 1115.284
271.1412 1090.825
271.6233 1055.625
272.1054 1011.369
272.5875 955.8203
273.0696 884.8101
273.5518 818.6245
274.0339 764.9116
274.5160 724.9380
274.9981 681.8057
275.4802 636.7588
275.9623 586.5225
276.4445 524.1045
276.9266 445.1152
277.4087 374.1055
277.8908 324.8179
278.3729 298.3306
278.8550 259.5479
279.3372 205.8755
279.8193 144.2661
280.3014 80.69531
280.7835 11.96924
281.2656 37.94287
281.7477 49.50146
282.2298 21.64502
282.7119 16.76123
283.1941 39.94141
283.6762 76.70020
284.1583 107.3994
284.6404 132.7959
285.1225 145.9722
285.6046 136.8662
286.0868 107.5098
286.5689 90.70850
287.0510 88.90283
287.5331 96.01562
288.0152 105.2920
288.4973 116.6694
288.9795 123.5400
289.4616 120.2100
289.9437 108.3457
290.4258 97.38477
290.9079 86.68896
291.3900 79.45166
291.8722 86.27832
292.3543 105.8691
292.8364 116.8555
293.3185 102.2778
293.8006 68.83105
294.2827 41.96387
294.7649 23.51318
295.2470 11.08398
295.7291 2.507813
296.2112 2.556152
296.6933 6.649414
297.1754 12.45410
297.6576 18.35938
298.1397 17.32910
298.6218 5.729492
299.1039 2.752441
299.5860 15.32617
300.0681 54.45166
300.5503 90.63525
301.0324 111.7520
301.5145 120.3379
301.9966 118.2466
302.4787 103.4907
302.9608 86.32910
303.4430 76.73877
303.9251 74.03906
304.4072 76.01367
304.8893 84.84424
305.3714 96.42578
305.8535 104.7007
306.3357 108.1162
306.8178 111.4819
307.2999 121.3115
307.7820 134.9819
308.2641 145.5757
308.7462 143.9683
309.2284 140.1870
309.7105 145.7925
310.1926 163.9282
310.6747 184.0493
311.1568 195.8560
311.6389 203.5664
312.1211 216.2393
312.6032 248.6548
313.0853 281.4468
313.5674 296.2026
314.0495 285.1323
314.5316 277.5640
315.0138 291.0078
315.4959 319.6372
315.9780 352.9526
316.4601 392.6758
316.9422 430.8398
317.4243 461.5522
317.9065 482.8428
318.3886 503.2036
318.8707 522.3975
319.3528 543.5801
319.8349 571.8486
320.3170 620.7661
320.7992 667.1816
321.2813 696.6343
321.7634 700.2192
322.2455 716.3384
322.7276 768.9995
323.2097 837.4092
323.6919 892.6509
324.1740 906.1724
324.6561 924.3164
325.1382 965.7451
325.6203 1038.538
326.1024 1106.203
326.5845 1164.634
327.0667 1215.073
327.5488 1259.230
328.0309 1288.870
328.5130 1319.802
328.9951 1354.279
329.4772 1390.512
329.9594 1438.027
330.4415 1508.514
330.9236 1585.485
331.4057 1649.229
331.8878 1679.457
332.3699 1722.248
332.8521 1794.807
333.3342 1904.896
333.8163 1983.437
334.2984 2006.073
334.7805 2016.544
335.2626 2064.996
335.7448 2181.580
336.2269 2278.131
336.7090 2329.149
337.1911 2333.404
337.6732 2364.360
338.1553 2431.121
338.6375 2512.030
339.1196 2587.138
339.6017 2659.834
340.0838 2727.881
340.5659 2790.007
341.0480 2843.880
341.5302 2881.708
342.0123 2898.522
342.4944 2913.572
342.9765 2944.466
343.4586 2992.970
343.9407 3054.218
344.4229 3134.071
344.9050 3220.347
345.3871 3259.727
345.8692 3246.387
346.3513 3225.760
346.8334 3241.450
347.3156 3289.708
347.7977 3325.173
348.2798 3335.308
348.7619 3331.876
349.2440 3344.306
349.7261 3371.346
350.2083 3389.776
350.6904 3376.947
351.1725 3343.904
351.6546 3321.518
352.1367 3319.759
352.6188 3320.977
353.1010 3298.499
353.5831 3255.555
354.0652 3211.031
354.5473 3173.664
355.0294 3143.151
355.5115 3122.217
355.9937 3117.901
356.4758 3105.297
356.9579 3056.297
357.4400 2981.312
357.9221 2906.157
358.4042 2834.038
358.8864 2774.128
359.3685 2740.878
359.8506 2744.192
360.3327 2743.369
360.8148 2702.580
361.2969 2642.554
361.7791 2600.913
362.2612 2614.522
362.7433 2634.755
363.2254 2629.396
363.7075 2586.942
364.1896 2551.034
364.6718 2539.459
365.1539 2544.453
365.6360 2555.471
366.1181 2568.028
366.6002 2584.393
367.0823 2606.162
367.5645 2634.604
368.0466 2664.406
368.5287 2681.591
369.0108 2703.812
369.4929 2748.418
369.9750 2856.752
370.4571 2945.334
370.9392 2992.032
371.4214 2994.353
371.9035 3015.680
372.3856 3064.049
372.8677 3122.473
373.3498 3179.716
373.8319 3237.420
374.3141 3290.303
374.7962 3335.144
375.2783 3373.730
375.7604 3418.789
376.2425 3471.271
376.7246 3528.743
377.2068 3591.891
377.6889 3665.501
378.1710 3724.883
378.6531 3760.236
379.1352 3784.098
379.6173 3838.793
380.0995 3933.322
380.5816 4019.469
381.0637 4061.384
381.5458 4061.062
382.0279 4081.679
382.5100 4134.177
382.9922 4197.031
383.4743 4234.247
383.9564 4246.394
384.4385 4251.494
384.9206 4263.157
385.4027 4275.123
385.8849 4265.146
386.3670 4228.272
386.8491 4188.789
387.3312 4186.939
387.8133 4208.007
388.2954 4207.554
388.7776 4154.022
389.2597 4073.643
389.7418 3995.554
390.2239 3921.112
390.7060 3845.659
391.1881 3764.957
391.6703 3680.174
392.1524 3593.775
392.6345 3502.367
393.1166 3412.032
393.5987 3329.617
394.0808 3254.189
394.5630 3175.679
395.0451 3095.100
395.5272 3005.927
396.0093 2904.278
396.4914 2764.810
396.9735 2638.784
397.4557 2548.838
397.9378 2486.900
398.4199 2417.962
398.9020 2329.405
399.3841 2236.392
399.8662 2146.544
400.3484 2062.903
400.8305 1979.069
401.3126 1892.117
401.7947 1804.912
402.2768 1724.317
402.7589 1657.868
403.2411 1588.480
403.7232 1508.705
404.2053 1413.094
404.6874 1329.243
405.1695 1263.053
405.6516 1203.062
406.1338 1131.282
406.6159 1042.458
407.0980 957.4302
407.5801 881.3862
408.0622 813.8271
408.5443 759.0376
409.0265 720.5908
409.5086 681.7778
409.9907 618.6465
410.4728 531.5254
410.9549 461.2217
411.4370 422.0542
411.9192 402.7505
412.4013 375.8691
412.8834 341.6714
413.3655 304.1118
413.8476 265.4238
414.3297 225.9722
414.8119 185.6353
415.2939 143.9448
415.7761 101.8936
416.2582 52.70312
416.7403 0.8364260
417.2224 36.30615
417.7045 34.83252
418.1866 21.14746
418.6688 23.92188
419.1509 50.05908
419.6330 79.04492
420.1151 104.0977
420.5972 122.3643
421.0793 129.4106
421.5615 106.1235
422.0436 85.58203
422.5257 89.26514
423.0078 121.0176
423.4899 142.7163
423.9720 135.4678
424.4542 116.9634
424.9363 103.2773
425.4184 105.8003
425.9005 102.9868
426.3826 88.43311
426.8647 63.05469
427.3469 41.32373
427.8290 24.39014
428.3111 9.880859
428.7932 1.883301
429.2753 2.099609
429.7574 18.87305
430.2396 58.06982
430.7217 112.6406
431.2038 163.7881
431.6859 209.7593
432.1680 258.6465
432.6501 317.4741
433.1323 387.3232
433.6144 445.8857
434.0965 490.0864
434.5786 530.0249
435.0607 571.9478
435.5428 617.0464
436.0250 686.0137
436.5071 803.7197
436.9892 946.8599
437.4713 1046.874
437.9534 1103.118
438.4355 1161.828
438.9177 1268.402
439.3998 1407.365
439.8819 1545.315
440.3640 1676.054
440.8461 1800.846
441.3282 1915.067
441.8104 2022.458
442.2925 2137.896
442.7746 2268.455
443.2567 2411.926
443.7388 2566.393
444.2209 2736.030
444.7031 2906.978
445.1852 3070.196
445.6673 3231.133
446.1494 3399.939
446.6315 3589.386
447.1136 3775.455
447.5958 3945.656
448.0779 4092.108
448.5600 4254.054
449.0421 4460.971
449.5242 4668.219
450.0063 4835.371
450.4885 4930.428
450.9706 5036.291
451.4527 5174.909
451.9348 5337.608
452.4169 5467.172
452.8990 5561.048
453.3812 5630.132
453.8633 5677.691
454.3454 5702.487
454.8275 5719.918
455.3096 5732.287
455.7917 5736.031
456.2739 5725.152
456.7560 5699.701
457.2381 5659.517
457.7202 5604.609
458.2023 5534.721
458.6844 5445.799
459.1666 5334.354
459.6487 5223.458
460.1308 5131.877
460.6129 5056.337
461.0950 4988.106
461.5771 4939.550
462.0592 4886.366
462.5414 4804.052
463.0235 4694.699
463.5056 4571.000
463.9877 4417.473
464.4698 4265.956
464.9519 4144.319
465.4341 4080.305
465.9162 4008.806
466.3983 3904.980
466.8804 3778.397
467.3625 3651.307
467.8446 3516.189
468.3268 3388.960
468.8089 3281.556
469.2910 3205.332
469.7731 3102.090
470.2552 2949.942
470.7373 2785.657
471.2195 2645.938
471.7016 2542.397
472.1837 2438.688
472.6658 2325.158
473.1479 2206.176
473.6300 2108.492
474.1122 2036.250
474.5943 1967.179
475.0764 1883.833
475.5585 1790.570
476.0406 1711.876
476.5227 1652.402
477.0049 1598.971
477.4870 1527.979
477.9691 1443.782
478.4512 1371.705
478.9333 1328.344
479.4154 1306.174
479.8976 1290.593
480.3797 1279.744
480.8618 1271.582
481.3439 1263.237
481.8260 1260.638
482.3081 1270.919
482.7903 1312.269
483.2724 1346.342
483.7545 1340.594
484.2366 1308.975
484.7187 1300.496
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1248.391 38.55371
1248.873 47.57983
1249.355 47.43262
1249.837 42.67896
1250.319 33.94482
1250.802 32.19141
1251.284 45.53442
1251.766 67.32153
1252.248 105.6733
1252.730 143.7490
1253.212 149.8113
1253.694 124.2793
1254.176 117.2686
1254.659 132.3516
1255.141 154.9109
1255.623 187.9705
1256.105 211.3003
1256.587 204.1013
1257.069 184.1558
1257.551 188.6912
1258.033 214.9768
1258.516 232.1414
1258.998 233.7271
1259.480 238.3049
1259.962 269.8337
1260.444 295.0271
1260.926 288.8523
1261.408 256.5591
1261.890 237.7327
1262.372 236.6453
1262.854 219.5718
1263.337 191.1975
1263.819 165.3374
1264.301 170.8828
1264.783 181.7500
1265.265 171.1260
1265.747 143.8069
1266.229 135.5083
1266.711 147.3608
1267.194 152.8289
1267.676 138.1006
1268.158 131.9861
1268.640 157.0750
1269.122 177.5217
1269.604 171.8970
1270.086 153.1982
1270.568 148.5610
1271.051 148.8315
1271.533 143.3176
1272.015 114.0183
1272.497 97.33789
1272.979 99.10205
1273.461 107.5818
1273.943 122.6150
1274.425 137.5063
1274.907 124.8010
1275.390 90.40576
1275.872 66.53516
1276.354 65.21582
1276.836 73.31665
1277.318 95.57861
1277.800 110.1489
1278.282 86.42505
1278.764 45.62866
1279.246 27.24731
1279.729 28.64038
1280.211 37.14673
1280.693 62.55737
1281.175 64.59985
1281.657 31.78345
1282.139 1.107178
1282.621 19.95459
1283.103 56.73047
1283.586 44.21362
1284.068 0.0000000E+00
