#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:45:44 +0300 (Thu, 26 Apr 2018) $
#$Revision: 568 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000113.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_1000113
loop_
_publ_author_name
'Bayliss, P.'
_publ_section_title
;
 Crystal structure refinement of a weakly anisotropic pyrite cubic model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1168
_journal_page_last               1172
_journal_volume                  62
_journal_year                    1977
_chemical_compound_source        R100166
_chemical_formula_sum            'Fe S2'
_chemical_name_mineral           Pyrite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4166
_cell_length_b                   5.4166
_cell_length_c                   5.4166
_cell_volume                     158.921
_exptl_crystal_density_diffrn    5.015
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9000594
_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            R100166.rod
_rod_data_source.block           3500000
_rod_database.code               1000113
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 9000594 COD http://www.crystallography.net/cod/9000594.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
145.5667 0.0000000E+00
146.0488 0.3335190
146.5310 0.9634480
147.0131 1.312675
147.4952 0.9925990
147.9773 0.6789090
148.4594 1.233437
148.9415 2.450317
149.4237 3.563805
149.9058 4.458641
150.3879 5.133064
150.8700 5.527985
151.3521 5.134094
151.8342 3.870132
152.3164 2.858047
152.7985 2.310394
153.2806 1.968460
153.7627 1.673317
154.2448 1.355385
154.7269 0.9501190
155.2091 0.5255430
155.6912 0.1497340
156.1733 0.1697080
156.6554 0.3420030
157.1375 0.2339320
157.6196 0.2328340
158.1018 1.182793
158.5839 1.782639
159.0660 1.893951
159.5481 1.803284
160.0302 1.632523
160.5123 1.459656
160.9945 1.277000
161.4766 1.097130
161.9587 0.7498170
162.4408 0.7477870
162.9229 1.356407
163.4050 2.096710
163.8871 2.472466
164.3693 2.305687
164.8514 1.936905
165.3335 2.171249
165.8156 3.795059
166.2977 4.955826
166.7798 5.157486
167.2620 4.697746
167.7441 3.912148
168.2262 2.750717
168.7083 1.528381
169.1904 1.261391
169.6725 2.318977
170.1547 3.392815
170.6368 4.072853
171.1189 4.406624
171.6010 4.436790
172.0831 4.099068
172.5652 3.662491
173.0474 3.657547
173.5295 4.332222
174.0116 4.917717
174.4937 5.087227
174.9758 4.906990
175.4579 4.626373
175.9401 4.832558
176.4222 5.130989
176.9043 5.030014
177.3864 4.328903
177.8685 3.430840
178.3506 2.837807
178.8328 2.579742
179.3149 2.808250
179.7970 3.608696
180.2791 4.451561
180.7612 5.084396
181.2433 5.375069
181.7255 5.385887
182.2076 5.218513
182.6897 4.804321
183.1718 4.324043
183.6539 3.745682
184.1360 3.152191
184.6181 2.650093
185.1003 2.304512
185.5824 2.062500
186.0645 1.709419
186.5466 0.7135310
187.0287 0.3023990
187.5108 1.230835
187.9930 2.669266
188.4751 3.514984
188.9572 3.120018
189.4393 1.753387
189.9214 0.9157180
190.4035 1.064247
190.8857 1.234932
191.3678 1.273796
191.8499 1.215782
192.3320 1.135201
192.8141 1.071114
193.2962 1.026299
193.7784 1.023727
194.2605 1.195206
194.7426 1.263474
195.2247 0.9723280
195.7068 0.4691240
196.1889 0.1909870
196.6711 0.4502410
197.1532 1.139679
197.6353 1.665192
198.1174 2.172050
198.5995 2.414925
199.0816 2.134224
199.5638 1.394569
200.0459 0.6460720
200.5280 8.5205004E-02
201.0101 0.2521440
201.4922 0.3480910
201.9743 4.4250000E-02
202.4565 0.4472430
202.9386 0.3049390
203.4207 0.2737200
203.9028 0.6754230
204.3849 0.3077850
204.8670 0.4244610
205.3492 0.9517060
205.8313 1.140732
206.3134 1.123512
206.7955 1.026047
207.2776 0.8284910
207.7597 0.6357880
208.2419 0.4090500
208.7240 0.2467580
209.2061 0.2824170
209.6882 0.5902630
210.1703 1.046562
210.6524 1.546822
211.1346 2.296494
211.6167 2.514130
212.0988 1.403893
212.5809 6.4713001E-02
213.0630 0.9315190
213.5451 0.7694020
214.0273 1.2367000E-02
214.5094 0.5004730
214.9915 0.4681930
215.4736 0.6020050
215.9557 1.160675
216.4378 1.855042
216.9200 2.423615
217.4021 2.767227
217.8842 2.917633
218.3663 2.920654
218.8484 2.598145
219.3305 2.338402
219.8127 2.179276
220.2948 2.105408
220.7769 2.088066
221.2590 2.110504
221.7411 2.189590
222.2232 2.407608
222.7054 2.992065
223.1875 3.450584
223.6696 3.678596
224.1517 3.792183
224.6338 3.956303
225.1159 4.247757
225.5980 4.568062
226.0802 4.630234
226.5623 3.890961
227.0444 3.544327
227.5265 4.007324
228.0086 4.828400
228.4907 5.440872
228.9729 5.605518
229.4550 5.445835
229.9371 5.262779
230.4192 5.056736
230.9013 4.829514
231.3834 4.514084
231.8656 4.194897
232.3477 3.969505
232.8298 3.859001
233.3119 3.910851
233.7940 4.316517
234.2761 5.272991
234.7583 6.029316
235.2404 6.311363
235.7225 6.272148
236.2046 6.159176
236.6867 6.017204
237.1688 5.949436
237.6510 6.275143
238.1331 7.128307
238.6152 7.607475
239.0973 6.951706
239.5794 5.730480
240.0615 5.260757
240.5437 6.087814
241.0258 7.355606
241.5079 8.009357
241.9900 8.099007
242.4721 7.822472
242.9542 7.027527
243.4364 5.957695
243.9185 5.143497
244.4006 4.706356
244.8827 4.412243
245.3648 4.063644
245.8469 3.666183
246.3290 3.265190
246.8112 2.805340
247.2933 2.347885
247.7754 2.086632
248.2575 2.104229
248.7396 2.253593
249.2217 2.468369
249.7039 2.720715
250.1860 2.911087
250.6681 3.048927
251.1502 3.093575
251.6323 2.842300
252.1144 2.079140
252.5966 1.364014
253.0787 1.021656
253.5608 0.9609950
254.0429 0.9878310
254.5250 1.027370
255.0071 1.082973
255.4893 1.143509
255.9714 1.146561
256.4535 1.263916
256.9356 1.725578
257.4177 2.309246
257.8998 2.617542
258.3820 2.302628
258.8641 1.601227
259.3462 1.480183
259.8283 2.531467
260.3104 3.243603
260.7925 2.986851
261.2747 2.166397
261.7568 1.298233
262.2389 0.6349300
262.7210 0.2225990
263.2031 0.1731300
263.6852 0.6857030
264.1674 1.234138
264.6495 1.911339
265.1316 2.467495
265.6137 2.572151
266.0958 2.064888
266.5779 1.205475
267.0601 0.5907290
267.5422 0.2431450
268.0243 0.1540680
268.5064 0.3912090
268.9885 0.7967410
269.4706 1.323418
269.9528 1.935158
270.4349 2.427689
270.9170 2.328197
271.3991 1.172684
271.8812 0.5868760
272.3633 1.124893
272.8455 1.826416
273.3276 1.907551
273.8097 1.209522
274.2918 0.1943050
274.7739 0.4773030
275.2560 0.8205950
275.7382 0.7332570
276.2202 0.2803990
276.7024 1.262058
277.1845 1.519142
277.6666 1.014221
278.1487 0.2673800
278.6308 8.7162003E-02
279.1129 9.5965996E-02
279.5951 0.1798590
280.0772 3.5296999E-02
280.5593 7.8056000E-02
281.0414 4.4209999E-03
281.5235 0.2409900
282.0056 0.5332600
282.4878 0.7512280
282.9699 0.8789710
283.4520 1.050949
283.9341 1.296116
284.4162 1.551285
284.8983 1.856636
285.3805 2.160748
285.8626 2.320980
286.3447 2.201031
286.8268 1.809963
287.3089 1.658421
287.7910 2.088715
288.2732 2.373684
288.7553 2.130901
289.2374 1.599468
289.7195 1.308590
290.2016 1.616936
290.6837 2.340405
291.1659 2.431080
291.6480 1.088387
292.1301 5.2361000E-02
292.6122 0.3120880
293.0943 0.2213400
293.5764 2.5474999E-02
294.0586 0.2943340
294.5407 0.6120000
295.0228 1.053562
295.5049 1.992901
295.9870 2.590656
296.4691 2.543465
296.9513 2.258339
297.4334 2.253025
297.9155 2.680779
298.3976 3.165955
298.8797 3.065361
299.3618 1.967300
299.8440 0.9974630
300.3261 5.8369000E-02
300.8082 0.8521730
301.2903 0.9957120
301.7724 0.4599380
302.2545 0.3501890
302.7367 1.005051
303.2188 1.531300
303.7009 1.679066
304.1830 1.032684
304.6651 0.3787990
305.1472 0.2712100
305.6294 0.6772120
306.1115 1.170353
306.5936 1.386566
307.0757 1.307480
307.5578 1.286007
308.0399 1.280983
308.5221 1.359764
309.0042 1.602642
309.4863 1.957867
309.9684 2.309711
310.4505 2.597923
310.9326 2.813404
311.4148 2.862179
311.8969 2.496868
312.3790 2.276825
312.8611 2.518021
313.3432 2.959480
313.8253 3.142792
314.3075 2.845066
314.7896 2.272591
315.2717 1.944782
315.7538 1.878960
316.2359 2.033989
316.7180 2.162464
317.2001 2.619392
317.6823 3.814884
318.1644 5.864464
318.6465 8.557133
319.1286 11.59269
319.6107 14.95797
320.0928 18.78244
320.5750 23.56241
321.0571 28.46294
321.5392 33.46798
322.0213 38.26271
322.5034 41.55406
322.9855 41.79956
323.4677 38.43095
323.9498 35.90316
324.4319 34.13722
324.9140 33.11824
325.3961 32.83197
325.8782 33.28381
326.3604 34.57983
326.8425 36.83350
327.3246 39.90633
327.8067 42.81260
328.2888 45.43983
328.7709 48.06218
329.2531 50.89666
329.7352 53.73682
330.2173 56.12546
330.6994 57.81079
331.1815 59.18349
331.6636 61.32916
332.1458 64.38440
332.6279 68.11144
333.1100 72.10683
333.5921 76.97290
334.0742 83.30021
334.5563 91.18111
335.0385 100.5391
335.5206 111.2060
336.0027 123.3989
336.4848 136.7217
336.9669 152.3345
337.4490 168.1612
337.9312 188.1465
338.4133 209.2058
338.8954 218.9848
339.3775 204.7477
339.8596 164.2412
340.3417 127.2585
340.8239 89.70148
341.3060 59.23108
341.7881 40.44234
342.2702 30.74619
342.7523 25.39522
343.2344 21.67566
343.7166 19.46494
344.1987 18.08773
344.6808 18.81914
345.1629 18.89606
345.6450 17.95955
346.1271 16.27562
346.6093 13.93285
347.0914 11.03009
347.5735 8.016464
348.0556 5.791740
348.5377 4.649132
349.0198 3.828197
349.5020 3.457840
349.9841 3.256184
350.4662 3.035683
350.9483 2.779163
351.4304 2.606487
351.9125 2.676018
352.3947 3.023537
352.8768 3.455261
353.3589 4.092709
353.8410 4.694050
354.3231 4.958508
354.8052 5.116268
355.2874 5.649319
355.7695 6.904259
356.2516 8.778633
356.7337 10.75980
357.2158 13.33271
357.6979 15.30296
358.1800 16.32523
358.6621 16.70521
359.1443 16.80857
359.6264 16.80647
360.1085 16.64948
360.5906 16.15038
361.0727 14.98223
361.5548 14.33831
362.0370 14.43693
362.5191 14.97469
363.0012 15.90418
363.4833 17.16254
363.9654 18.53178
364.4475 19.78781
364.9297 20.91830
365.4118 22.14147
365.8939 23.53801
366.3760 24.94322
366.8581 26.06947
367.3402 27.15695
367.8224 28.72974
368.3045 31.22601
368.7866 34.29351
369.2687 36.70352
369.7508 37.70583
370.2329 39.75701
370.7151 44.06017
371.1972 49.54409
371.6793 55.44374
372.1614 61.55734
372.6435 67.61423
373.1256 73.58806
373.6078 79.57216
374.0899 84.27548
374.5720 90.29343
375.0541 91.87837
375.5362 83.20905
376.0183 65.12329
376.5005 46.27894
376.9826 31.11094
377.4647 19.52817
377.9468 11.37918
378.4289 7.413746
378.9110 5.290272
379.3932 4.073170
379.8753 3.454552
380.3574 2.898174
380.8395 2.186623
381.3216 1.510487
381.8037 1.197052
382.2859 0.7664856
382.7680 1.148548
383.2501 0.3814280
383.7322 0.5019530
384.2143 0.6019440
384.6964 0.3197820
385.1786 1.241570
385.6607 1.584515
386.1428 1.478889
386.6249 1.225094
387.1070 0.8428730
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390.9640 0.4620900
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393.3745 0.5314640
393.8567 0.2921710
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394.8209 1.046680
395.3030 1.222755
395.7851 0.8535960
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399.6420 1.307320
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402.5347 0.8779220
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403.4990 0.4309580
403.9811 0.1778530
404.4632 2.0290000E-02
404.9453 0.2205540
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405.9095 1.623978
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406.8738 1.220394
407.3559 0.2236860
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417.9625 3.303814
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425.6763 3.843246
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426.6406 4.629631
427.1227 5.012619
427.6048 5.049522
428.0869 4.664452
428.5690 4.288040
429.0511 4.303238
429.5333 4.733360
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430.4975 6.227325
430.9796 6.932667
431.4617 6.803257
431.9438 6.063873
432.4260 5.307804
432.9081 4.819962
433.3902 4.434559
433.8723 3.799755
434.3544 2.380302
434.8365 1.636818
435.3187 2.205463
435.8008 3.076267
436.2829 3.408020
436.7650 3.125023
437.2471 2.675827
437.7292 2.488758
438.2114 2.573822
438.6935 2.458027
439.1756 1.699059
439.6577 1.236267
440.1398 1.555210
440.6219 2.207016
441.1040 2.548531
441.5862 2.281487
442.0683 1.750401
442.5504 1.596039
443.0325 1.910442
443.5146 2.175465
443.9967 2.279469
444.4789 2.381523
444.9610 2.726109
445.4431 3.185219
445.9252 3.287979
446.4073 2.468773
446.8894 1.049271
447.3716 0.3085290
447.8537 0.4005360
448.3358 0.7948070
448.8179 1.568085
449.3000 2.387459
449.7821 2.832809
450.2643 2.751698
450.7464 2.609409
451.2285 2.905441
451.7106 3.524208
452.1927 3.849072
452.6748 3.693913
453.1570 3.343475
453.6391 2.981941
454.1212 2.629967
454.6033 2.437103
455.0854 2.640015
455.5675 2.889397
456.0497 2.796535
456.5318 2.399761
457.0139 2.193596
457.4960 2.461922
457.9781 3.006943
458.4602 3.385254
458.9424 3.665730
459.4245 3.645748
459.9066 2.977760
460.3887 2.168678
460.8708 1.801708
461.3529 1.947956
461.8351 2.189201
462.3172 2.087669
462.7993 1.613869
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