#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:50:47 +0300 (Thu, 24 May 2018) $
#$Revision: 824 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000313.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_1000313
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 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            R110211.rod
_rod_data_source.block           3500000
_rod_database.code               1000313
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
179.2017 0.0000000E+00
179.6838 0.9232790
180.1659 0.2277830
180.6480 6.993103
181.1301 16.78125
181.6122 28.37994
182.0944 41.24194
182.5765 54.61163
183.0586 68.18274
183.5407 81.82788
184.0228 96.76379
184.5049 113.0627
184.9871 128.6500
185.4692 140.4985
185.9513 149.2147
186.4334 157.1496
186.9155 165.0320
187.3976 172.8759
187.8798 181.4100
188.3619 190.8596
188.8440 199.8690
189.3261 205.5213
189.8082 208.1337
190.2903 211.7101
190.7725 218.6205
191.2546 228.6290
191.7367 239.3925
192.2188 250.9147
192.7009 262.8126
193.1830 274.5497
193.6652 286.0125
194.1473 296.7122
194.6294 306.1649
195.1115 314.4073
195.5936 322.0259
196.0757 329.1548
196.5579 335.5737
197.0400 341.1430
197.5221 345.9807
198.0042 349.0392
198.4863 349.4572
198.9684 347.2355
199.4506 344.1184
199.9327 340.0640
200.4148 335.4894
200.8969 331.9280
201.3790 330.0040
201.8611 327.1688
202.3433 321.6245
202.8254 313.2607
203.3075 306.1850
203.7896 301.5450
204.2717 298.5765
204.7538 292.3888
205.2360 283.7611
205.7181 274.9547
206.2002 266.0576
206.6823 258.5355
207.1644 251.9133
207.6465 245.8138
208.1287 239.7126
208.6108 231.6997
209.0929 220.6723
209.5750 208.9457
210.0571 197.8719
210.5392 187.3559
211.0214 178.5366
211.5035 172.2964
211.9856 167.6283
212.4677 160.4278
212.9498 149.5390
213.4319 138.6992
213.9140 130.3255
214.3962 125.2682
214.8783 119.6158
215.3604 113.0089
215.8425 105.5795
216.3246 98.08017
216.8067 90.31854
217.2889 82.70932
217.7710 75.31207
218.2531 67.84384
218.7352 61.36783
219.2173 56.12207
219.6994 51.84509
220.1816 47.70346
220.6637 43.83377
221.1458 39.71689
221.6279 34.97791
222.1100 29.18561
222.5921 23.76968
223.0743 18.74765
223.5564 14.18103
224.0385 10.11227
224.5206 6.681152
225.0027 3.685272
225.4848 1.048706
225.9670 1.113464
226.4491 3.088135
226.9312 4.748596
227.4133 6.214111
227.8954 8.381226
228.3775 12.10757
228.8597 15.21667
229.3418 16.06992
229.8239 13.17715
230.3060 11.57651
230.7881 12.26300
231.2702 14.61829
231.7524 15.50671
232.2345 13.95459
232.7166 12.33746
233.1987 12.22607
233.6808 14.79709
234.1629 16.26593
234.6451 16.16760
235.1272 14.78391
235.6093 13.33414
236.0914 11.82239
236.5735 10.23831
237.0556 8.315247
237.5378 6.774963
238.0199 4.106445
238.5020 0.1113280
238.9841 5.480743
239.4662 10.32379
239.9483 14.68109
240.4305 18.47244
240.9126 21.48602
241.3947 22.75912
241.8768 25.43686
242.3589 30.14313
242.8410 36.30096
243.3232 41.95316
243.8053 46.73059
244.2874 51.47144
244.7695 56.53879
245.2516 62.02399
245.7337 67.67120
246.2159 73.54550
246.6980 79.57413
247.1801 85.42645
247.6622 91.08029
248.1443 96.64703
248.6264 102.0577
249.1086 107.0557
249.5907 112.5658
250.0728 118.6580
250.5549 125.2544
251.0370 132.1317
251.5191 139.2195
252.0013 146.7339
252.4834 154.8044
252.9655 163.2063
253.4476 172.6136
253.9297 183.3265
254.4118 194.9009
254.8940 206.5200
255.3761 217.8560
255.8582 229.8729
256.3403 243.0603
256.8224 257.8539
257.3046 272.2278
257.7867 286.0171
258.2688 299.3405
258.7509 312.5855
259.2330 326.3457
259.7151 338.5273
260.1973 348.4261
260.6794 355.8286
261.1615 361.2877
261.6436 365.2139
262.1257 366.8092
262.6078 364.4905
263.0900 357.6398
263.5721 348.4519
264.0542 337.5463
264.5363 324.6188
265.0184 311.0245
265.5005 296.2923
265.9827 281.2203
266.4648 266.2837
266.9469 250.9421
267.4290 237.7305
267.9111 228.0955
268.3932 222.4286
268.8754 213.8221
269.3575 200.5195
269.8396 186.9635
270.3217 179.2415
270.8038 178.4185
271.2859 179.3106
271.7681 180.7345
272.2502 182.6760
272.7323 185.2686
273.2144 188.5523
273.6965 192.3139
274.1786 196.0519
274.6608 199.5370
275.1429 204.4774
275.6250 211.5176
276.1071 220.4003
276.5892 229.4638
277.0714 238.4069
277.5535 247.9967
278.0356 259.2051
278.5177 272.2037
278.9998 284.9195
279.4819 296.6148
279.9641 307.7978
280.4462 320.2390
280.9283 334.1110
281.4104 348.6127
281.8925 363.0877
282.3746 377.4998
282.8568 392.9908
283.3389 409.9793
283.8210 427.9525
284.3031 445.2942
284.7852 461.9800
285.2673 479.2130
285.7495 498.5040
286.2316 519.5639
286.7137 539.5925
287.1958 558.1708
287.6779 576.2742
288.1600 595.4465
288.6422 615.5640
289.1243 635.6080
289.6064 655.3106
290.0885 674.6586
290.5706 691.6445
291.0527 705.7295
291.5349 717.7193
292.0170 729.6171
292.4991 741.2342
292.9812 750.9328
293.4633 757.3578
293.9454 761.0195
294.4276 763.1912
294.9097 763.7971
295.3918 763.5017
295.8739 763.2118
296.3560 762.9359
296.8381 762.2011
297.3203 760.1405
297.8024 757.4240
298.2845 755.4572
298.7666 754.2830
299.2487 753.5866
299.7308 752.8454
300.2130 752.2808
300.6951 752.5370
301.1772 753.6040
301.6593 755.7509
302.1414 759.4394
302.6235 764.6281
303.1057 771.1074
303.5878 779.0556
304.0699 788.1269
304.5520 797.4750
305.0341 806.9679
305.5162 816.5898
305.9984 826.0078
306.4805 835.3440
306.9626 845.9186
307.4447 858.6115
307.9268 873.0425
308.4089 888.7076
308.8911 905.9733
309.3732 923.5394
309.8553 940.9496
310.3374 957.8776
310.8195 973.5637
311.3016 986.4450
311.7838 998.1956
312.2659 1010.716
312.7480 1025.240
313.2301 1038.426
313.7122 1048.919
314.1943 1056.770
314.6765 1061.865
315.1586 1063.545
315.6407 1062.907
316.1228 1061.232
316.6049 1059.450
317.0870 1053.313
317.5692 1039.730
318.0513 1021.029
318.5334 1000.508
319.0155 980.0467
319.4976 957.2512
319.9797 930.5629
320.4619 899.6051
320.9440 868.2955
321.4261 838.5971
321.9082 808.9584
322.3903 778.0244
322.8724 744.6455
323.3546 710.9460
323.8367 677.2263
324.3188 643.4597
324.8009 610.0082
325.2830 576.8286
325.7651 544.5123
326.2473 513.5233
326.7294 483.8497
327.2115 455.6016
327.6936 428.1525
328.1757 402.0797
328.6578 378.9566
329.1400 361.1724
329.6221 344.3329
330.1042 326.3446
330.5863 305.2281
331.0684 286.1550
331.5505 269.7408
332.0327 255.3340
332.5148 241.6769
332.9969 228.4330
333.4790 216.3305
333.9611 205.7022
334.4432 197.1350
334.9254 187.4708
335.4075 176.1490
335.8896 164.2877
336.3717 153.3524
336.8538 143.3862
337.3359 134.4783
337.8180 126.8394
338.3001 120.4877
338.7823 114.6890
339.2644 109.6968
339.7465 104.9098
340.2286 99.76938
340.7107 94.30087
341.1928 88.58612
341.6750 82.55249
342.1571 76.39157
342.6392 71.21881
343.1213 67.06454
343.6034 63.51743
344.0855 60.74100
344.5677 58.68356
345.0498 54.99167
345.5319 48.82327
346.0140 41.87201
346.4961 37.59390
346.9782 35.91458
347.4604 34.62173
347.9425 32.37354
348.4246 29.48672
348.9067 27.28796
349.3888 25.93716
349.8709 24.82526
350.3531 23.18451
350.8352 21.14230
351.3173 19.18463
351.7994 17.48676
352.2815 15.99121
352.7636 14.68231
353.2458 13.55481
353.7279 12.31165
354.2100 10.21478
354.6921 7.894531
355.1742 6.517151
355.6563 7.077667
356.1385 8.016907
356.6206 7.873383
357.1027 6.785156
357.5848 5.468506
358.0669 4.086395
358.5490 2.801453
359.0312 1.833618
359.5133 1.391968
359.9954 0.8687440
360.4775 0.5315250
360.9596 2.270477
361.4417 3.188385
361.9239 1.845825
362.4060 0.3090520
362.8881 0.2409670
363.3702 0.4687190
363.8523 1.345764
364.3344 2.009460
364.8166 2.661957
365.2987 3.543152
365.7808 5.316345
366.2629 6.686737
366.7450 7.113098
367.2271 6.597961
367.7093 6.287292
368.1914 6.646362
368.6735 7.047241
369.1556 7.080566
369.6377 6.131500
370.1198 5.575378
370.6020 5.731171
371.0841 6.360046
371.5662 6.587952
372.0483 6.256592
372.5304 5.719879
373.0125 5.076996
373.4947 4.221222
373.9768 3.573578
374.4589 3.115814
374.9410 2.874756
375.4231 2.961182
375.9052 3.539246
376.3874 3.966614
376.8695 3.999023
377.3516 3.642822
377.8337 3.409912
378.3158 3.375763
378.7979 3.230865
379.2801 2.446381
379.7622 0.9554440
380.2443 0.1922300
380.7264 0.7466130
381.2085 1.938049
381.6906 1.772339
382.1728 0.2298280
382.6549 1.378174
383.1370 1.927673
383.6191 1.740265
384.1012 2.094666
384.5833 3.157074
385.0655 4.634186
385.5476 6.283600
386.0297 8.055664
386.5118 9.702728
386.9939 10.75311
387.4760 11.76755
387.9582 13.85788
388.4403 17.07455
388.9224 20.03928
389.4045 21.41992
389.8866 21.89264
390.3687 22.38678
390.8509 22.96072
391.3330 23.92209
391.8151 25.67130
392.2972 28.06207
392.7793 30.50858
393.2614 32.68015
393.7436 34.81296
394.2257 37.08563
394.7078 39.44864
395.1899 42.10745
395.6720 45.06845
396.1541 48.37616
396.6363 52.10385
397.1184 56.60159
397.6005 61.20700
398.0826 65.91257
398.5647 70.81802
399.0468 74.88889
399.5290 76.66711
400.0111 78.33142
400.4932 81.64346
400.9753 87.92435
401.4574 94.11227
401.9395 99.85291
402.4217 105.2664
402.9038 110.7766
403.3859 116.3112
403.8680 122.0539
404.3501 128.1440
404.8322 134.6119
405.3144 141.1234
405.7965 147.5277
406.2786 154.0643
406.7607 161.0817
407.2428 168.6090
407.7249 176.5056
408.2071 184.8183
408.6892 193.4547
409.1713 201.4792
409.6534 208.8138
410.1355 216.1642
410.6176 223.9558
411.0998 232.2664
411.5819 241.6234
412.0640 252.6431
412.5461 263.9011
413.0282 273.1510
413.5103 280.5934
413.9925 287.6368
414.4746 294.9707
414.9567 302.5541
415.4388 310.3675
415.9209 318.5377
416.4030 326.3742
416.8852 333.4530
417.3673 339.8741
417.8494 345.8285
418.3315 352.2600
418.8136 357.4868
419.2957 360.1290
419.7779 360.6062
420.2600 360.9262
420.7421 362.2340
421.2242 363.4611
421.7063 363.8476
422.1884 363.2180
422.6706 361.8904
423.1527 359.8087
423.6348 357.0172
424.1169 353.7318
424.5990 350.8919
425.0811 346.8152
425.5633 340.0846
426.0454 329.8870
426.5275 322.5049
427.0096 320.2370
427.4917 318.9745
427.9738 315.2823
428.4560 308.4206
428.9381 300.4648
429.4202 291.4152
429.9023 281.6424
430.3844 271.9932
430.8665 262.9128
431.3487 252.8741
431.8308 240.7372
432.3129 226.4248
432.7950 212.5271
433.2771 199.1104
433.7592 186.0386
434.2414 172.8601
434.7235 159.6537
435.2056 146.9689
435.6877 134.5367
436.1698 123.0535
436.6519 113.9433
437.1341 107.2175
437.6162 102.1592
438.0983 98.56265
438.5804 95.98880
439.0625 93.64349
439.5446 91.30414
440.0268 89.87900
440.5089 89.83539
440.9910 91.19717
441.4731 94.05078
441.9552 100.0051
442.4373 106.2315
442.9195 110.3557
443.4016 112.4016
443.8837 115.7990
444.3658 122.8934
444.8479 131.4055
445.3300 139.4553
445.8122 145.8363
446.2943 152.9072
446.7764 161.3809
447.2585 170.8658
447.7406 180.3605
448.2227 189.0453
448.7049 198.4985
449.1870 209.3226
449.6691 221.5484
450.1512 234.4267
450.6333 247.7590
451.1154 261.7985
451.5976 276.7777
452.0797 292.5569
452.5618 309.3755
453.0439 327.6882
453.5260 346.7886
454.0081 365.7184
454.4903 384.6261
454.9724 402.9020
455.4545 420.7444
455.9366 437.8692
456.4187 453.6211
456.9008 467.9791
457.3830 480.3349
457.8651 489.9096
458.3472 496.6849
458.8293 500.2153
459.3114 500.6184
459.7935 497.5922
460.2757 489.9081
460.7578 478.0316
461.2399 464.3181
461.7220 448.4150
462.2041 432.2926
462.6862 417.9086
463.1684 405.5948
463.6505 394.9315
464.1326 385.9478
464.6147 378.6281
465.0968 372.8108
465.5789 368.2613
466.0611 365.6858
466.5432 365.6519
467.0253 367.9948
467.5074 371.0456
467.9895 374.6570
468.4716 378.8915
468.9538 383.8780
469.4359 390.2490
469.9180 396.0176
470.4001 401.0964
470.8822 405.6823
471.3643 410.4309
471.8465 416.1554
472.3286 419.4531
472.8107 419.1688
473.2928 415.8243
473.7749 412.0358
474.2570 407.9995
474.7392 402.2302
475.2213 393.6819
475.7034 382.3430
476.1855 368.3904
476.6676 351.5956
477.1497 333.4749
477.6319 315.9333
478.1140 298.8153
478.5961 281.9628
479.0782 265.1854
479.5603 248.8569
480.0424 233.1879
480.5246 218.0892
481.0067 203.8185
481.4888 190.7394
481.9709 178.5233
482.4530 166.8239
482.9352 155.2724
483.4173 144.9356
483.8994 136.9855
484.3815 130.3303
484.8636 123.3969
485.3457 114.9606
485.8279 107.1467
486.3100 100.4132
486.7921 94.73993
487.2742 90.07071
487.7563 87.41470
488.2384 84.74963
488.7206 80.77365
489.2027 74.45639
489.6848 69.73792
490.1669 67.06705
490.6490 65.59052
491.1311 64.14233
491.6133 62.84009
492.0954 60.80255
492.5775 57.51541
493.0596 53.34225
493.5417 49.53094
494.0238 46.09488
494.5060 42.88855
494.9881 39.65149
495.4702 36.58237
495.9523 34.15457
496.4344 32.51273
496.9165 31.23416
497.3987 30.15094
497.8808 29.07816
498.3629 27.72263
498.8450 25.54251
499.3271 23.40540
499.8092 22.09146
500.2914 21.41428
500.7735 20.47626
501.2556 18.51089
501.7377 16.46155
502.2198 14.92935
502.7019 14.21387
503.1841 13.37842
503.6662 12.14838
504.1483 10.80872
504.6304 9.692047
505.1125 8.782318
505.5946 8.171356
506.0768 8.099762
506.5589 8.352936
507.0410 7.617859
507.5231 5.333252
508.0052 3.631836
508.4873 4.052704
508.9695 6.618683
509.4516 8.082153
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1303.016 0.0000000E+00
