#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:00:49 +0300 (Thu, 26 Apr 2018) $
#$Revision: 598 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000137.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_1000137
loop_
_publ_author_name
'Effenberger, H.'
'Pertlik, F.'
'Zemann, J.'
_publ_section_title
;
 Refinement of the crystal structure of krausite: a mineral with an
 interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond
;
_journal_name_full               'American Mineralogist'
_journal_page_first              202
_journal_page_last               205
_journal_volume                  71
_journal_year                    1986
_chemical_compound_source        R110211
_chemical_formula_sum            'Fe H2 K O9 S2'
_chemical_name_mineral           Krausite
_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                 102.76
_cell_angle_gamma                90
_cell_length_a                   7.920
_cell_length_b                   5.146
_cell_length_c                   9.014
_cell_volume                     358.305
_exptl_crystal_density_diffrn    2.828
_cod_original_formula_sum        'K Fe S2 O9 H2'
_cod_database_code               9000986
_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            R110211.rod
_rod_data_source.block           3500000
_rod_database.code               1000137
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 9000986 COD http://www.crystallography.net/cod/9000986.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
123.4232 0.0000000E+00
123.9053 0.4152980
124.3875 0.5889740
124.8696 0.2361450
125.3517 0.1634830
125.8338 1.018738
126.3159 2.744370
126.7980 4.471817
127.2802 6.250839
127.7623 8.396164
128.2444 11.28406
128.7265 14.95566
129.2086 18.61662
129.6907 22.25511
130.1729 25.81789
130.6550 29.20944
131.1371 32.43803
131.6192 35.61650
132.1013 39.00064
132.5834 43.24022
133.0656 46.32919
133.5477 47.97179
134.0298 48.84943
134.5119 49.38478
134.9940 49.74873
135.4761 49.94569
135.9583 50.00986
136.4404 49.67978
136.9225 49.54262
137.4046 49.72978
137.8867 50.11153
138.3688 50.50211
138.8510 50.81177
139.3331 51.08147
139.8152 51.43985
140.2973 51.83128
140.7794 52.35277
141.2615 53.20790
141.7437 54.29276
142.2258 55.10284
142.7079 55.11571
143.1900 54.81879
143.6721 55.23262
144.1542 56.70403
144.6364 58.52658
145.1185 60.00311
145.6006 61.13300
146.0827 62.45807
146.5648 64.28967
147.0469 66.30255
147.5291 68.27304
148.0112 70.16620
148.4933 71.87733
148.9754 73.17480
149.4575 74.04245
149.9396 74.49603
150.4218 74.61073
150.9039 74.39790
151.3860 73.88927
151.8681 73.11113
152.3502 72.02353
152.8323 70.44664
153.3145 68.18465
153.7966 65.53722
154.2787 62.40083
154.7608 58.89999
155.2429 55.20157
155.7250 51.38046
156.2072 47.41995
156.6893 43.75040
157.1714 40.58653
157.6535 37.43483
158.1356 33.89923
158.6177 30.09447
159.0999 26.52200
159.5820 23.68474
160.0641 21.71786
160.5462 19.66472
161.0283 17.46617
161.5104 15.24005
161.9926 13.03114
162.4747 10.85423
162.9568 8.790451
163.4389 6.967270
163.9210 5.373123
164.4031 3.942642
164.8853 2.701736
165.3674 1.611267
165.8495 0.6404880
166.3316 0.2250520
166.8137 0.9523770
167.2958 1.581177
167.7780 2.096954
168.2601 2.319550
168.7422 2.142395
169.2243 1.596268
169.7064 0.7568210
170.1885 0.5938260
170.6707 1.958679
171.1528 2.896530
171.6349 3.517029
172.1170 4.289520
172.5991 5.620911
173.0812 7.544846
173.5634 9.551651
174.0455 11.56264
174.5276 13.80495
175.0097 16.44566
175.4918 19.48935
175.9739 22.86626
176.4561 26.46004
176.9382 30.14905
177.4203 34.25444
177.9024 39.20633
178.3845 44.34163
178.8666 49.14041
179.3488 53.28894
179.8309 57.35735
180.3130 61.88214
180.7951 66.88393
181.2772 71.73428
181.7593 76.60542
182.2415 81.39247
182.7236 86.06618
183.2057 90.62119
183.6878 94.91365
184.1699 98.71744
184.6520 101.7386
185.1342 104.7952
185.6163 107.9820
186.0984 111.1678
186.5805 114.2838
187.0626 117.3246
187.5447 120.1304
188.0269 122.2737
188.5090 123.5439
188.9911 125.1336
189.4732 127.3988
189.9553 130.1379
190.4374 133.0223
190.9196 136.0339
191.4017 139.0526
191.8838 141.8916
192.3659 144.5146
192.8480 147.2464
193.3301 150.4579
193.8123 153.9489
194.2944 157.0369
194.7765 159.6264
195.2586 161.5722
195.7407 163.0087
196.2228 163.9373
196.7050 164.0861
197.1871 163.1313
197.6692 161.1028
198.1513 158.6386
198.6334 155.6329
199.1155 152.3776
199.5977 149.1299
200.0798 145.8849
200.5619 142.4316
201.0440 138.4979
201.5261 133.9934
202.0082 129.4482
202.4904 124.7973
202.9725 120.1930
203.4546 115.7535
203.9367 111.4664
204.4188 107.1488
204.9009 102.5244
205.3831 97.39036
205.8652 92.60667
206.3473 88.34483
206.8294 84.30125
207.3115 80.28159
207.7936 76.28479
208.2758 72.47681
208.7579 69.18872
209.2400 66.87299
209.7221 64.08308
210.2042 60.21853
210.6863 56.39027
211.1685 53.41768
211.6506 51.42342
212.1327 49.87047
212.6148 47.96366
213.0969 45.46912
213.5790 43.12903
214.0612 40.98639
214.5433 38.96535
215.0254 37.04897
215.5075 35.23109
215.9896 33.34880
216.4717 31.17390
216.9539 28.50081
217.4360 25.98372
217.9181 23.59483
218.4002 21.37946
218.8823 19.39470
219.3644 17.66283
219.8466 16.07482
220.3287 14.51221
220.8108 12.97393
221.2929 11.41406
221.7750 9.655731
222.2571 7.937622
222.7393 6.620949
223.2214 5.822464
223.7035 5.188263
224.1856 4.273445
224.6677 3.098602
225.1498 1.952965
225.6320 0.8804320
226.1141 0.1032330
226.5962 0.9733050
227.0783 1.722801
227.5604 2.333984
228.0425 2.798279
228.5247 3.139252
229.0068 3.373016
229.4889 3.476006
229.9710 3.473778
230.4531 3.394524
230.9352 3.176857
231.4174 3.019630
231.8995 3.130325
232.3816 3.425507
232.8637 3.680702
233.3458 3.931702
233.8279 4.075974
234.3101 3.683983
234.7922 2.352783
235.2743 1.155693
235.7564 0.9300690
236.2385 1.267288
236.7206 1.331009
237.2028 0.5276410
237.6849 0.9350970
238.1670 2.157623
238.6491 2.930038
239.1312 3.775894
239.6133 4.911560
240.0955 6.255920
240.5776 7.713142
241.0597 9.299988
241.5418 10.93269
242.0239 12.13609
242.5060 12.49971
242.9882 12.98901
243.4703 13.89721
243.9524 15.09705
244.4345 16.42564
244.9166 17.81740
245.3987 19.23391
245.8809 20.46936
246.3630 21.47135
246.8451 22.32941
247.3272 22.84374
247.8093 23.29399
248.2914 24.03617
248.7736 25.27084
249.2557 26.90847
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250.7020 31.94866
251.1841 33.66953
251.6663 35.54489
252.1484 37.81995
252.6305 40.63113
253.1126 43.79549
253.5947 46.80333
254.0768 49.34377
254.5590 52.07299
255.0411 55.04781
255.5232 58.22386
256.0053 61.55042
256.4874 64.99651
256.9695 68.62292
257.4517 72.57143
257.9338 77.62074
258.4159 82.06108
258.8980 85.87605
259.3801 89.08903
259.8622 91.79463
260.3444 94.01868
260.8265 95.65570
261.3086 96.50302
261.7907 96.39017
262.2728 95.58797
262.7549 94.20174
263.2371 92.07317
263.7192 88.86208
264.2013 84.50129
264.6834 79.56795
265.1655 74.87126
265.6476 70.47027
266.1298 66.26154
266.6119 62.07958
267.0940 58.15828
267.5761 54.80199
268.0582 52.04190
268.5403 49.58394
269.0225 47.01225
269.5046 44.19022
269.9867 42.16585
270.4688 41.40065
270.9509 41.17995
271.4330 40.88882
271.9152 40.45848
272.3973 40.20082
272.8794 40.41886
273.3615 41.17061
273.8436 42.10043
274.3257 43.24967
274.8079 44.54539
275.2900 45.87746
275.7721 47.25778
276.2542 48.84056
276.7363 50.74983
277.2184 53.00204
277.7006 55.46205
278.1827 58.33520
278.6648 61.23606
279.1469 63.72656
279.6290 65.87948
280.1111 68.34222
280.5933 71.57690
281.0754 75.41965
281.5575 79.14838
282.0396 82.58428
282.5217 86.10107
283.0038 89.93924
283.4860 94.05238
283.9681 98.29021
284.4502 102.6203
284.9323 107.0385
285.4144 111.5513
285.8965 116.2966
286.3787 120.8399
286.8608 124.5686
287.3429 127.8093
287.8250 131.9528
288.3071 137.9088
288.7892 144.3439
289.2714 149.3176
289.7535 152.7213
290.2356 155.7048
290.7177 158.8788
291.1998 162.0511
291.6819 164.7639
292.1641 166.9439
292.6462 168.7244
293.1283 170.2137
293.6104 171.3767
294.0925 172.0750
294.5746 172.2493
295.0568 172.0043
295.5389 171.4100
296.0210 170.3467
296.5031 169.0924
296.9852 167.7534
297.4673 166.3954
297.9495 165.2248
298.4316 164.4840
298.9137 163.9046
299.3958 162.9463
299.8779 161.4556
300.3600 160.2746
300.8422 160.1841
301.3243 160.7722
301.8064 161.3619
302.2885 161.6925
302.7706 162.0988
303.2527 162.9675
303.7349 164.3074
304.2170 165.9281
304.6991 167.8476
305.1812 169.9771
305.6633 172.1741
306.1454 174.3946
306.6276 176.7621
307.1097 179.3448
307.5918 182.1433
308.0739 185.2446
308.5560 188.7318
309.0381 192.4256
309.5203 196.1121
310.0024 199.8227
310.4845 203.5677
310.9666 207.4711
311.4487 211.4313
311.9308 214.9000
312.4130 217.5569
312.8951 219.9355
313.3772 222.7832
313.8593 225.9642
314.3414 228.3941
314.8235 229.4921
315.3057 229.4844
315.7878 228.8950
316.2699 227.7617
316.7520 225.9958
317.2341 223.5728
317.7162 220.5206
318.1984 216.7249
318.6805 212.1511
319.1626 206.8615
319.6447 200.7958
320.1268 193.8438
320.6089 186.6301
321.0911 179.4121
321.5732 172.1473
322.0553 164.7788
322.5374 157.2005
323.0195 149.4765
323.5016 141.7727
323.9838 134.0656
324.4659 126.5030
324.9480 119.0338
325.4301 111.8934
325.9122 105.3884
326.3943 99.49464
326.8765 93.96490
327.3586 88.64397
327.8407 83.52069
328.3228 78.67019
328.8049 74.15200
329.2870 69.87589
329.7692 65.73430
330.2513 61.73401
330.7334 57.90965
331.2155 54.21008
331.6976 50.71896
332.1797 47.70563
332.6619 45.31906
333.1440 43.07218
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421.3713 83.05066
421.8535 82.91188
422.3356 82.80759
422.8177 82.76205
423.2998 82.92469
423.7819 83.25259
424.2640 83.43169
424.7462 83.07243
425.2283 82.10235
425.7104 81.28870
426.1925 80.74057
426.6746 80.26110
427.1567 80.03815
427.6389 79.80402
428.1210 79.15079
428.6031 77.86665
429.0852 76.13457
429.5673 74.33993
430.0494 72.51713
430.5316 70.42842
431.0137 68.02486
431.4958 65.33670
431.9779 62.37084
432.4600 59.13413
432.9421 55.66835
433.4243 51.78589
433.9064 47.64619
434.3885 43.95036
434.8706 40.77597
435.3527 37.93002
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436.3170 32.69172
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438.2454 27.57653
438.7275 26.85542
439.2097 26.47472
439.6918 26.58980
440.1739 26.98396
440.6560 27.31258
441.1381 27.55893
441.6202 28.00217
442.1024 28.70621
442.5845 29.61894
443.0666 30.75492
443.5487 32.09800
444.0308 33.44765
444.5129 34.62877
444.9951 35.67435
445.4772 36.94148
445.9593 38.45258
446.4414 40.11194
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450.2983 60.06709
450.7805 63.14886
451.2626 66.44616
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