#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:49:03 +0300 (Thu, 24 May 2018) $
#$Revision: 796 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000291.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_1000291
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 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            R100166.rod
_rod_data_source.block           3500000
_rod_database.code               1000291
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
171.5487 0.0000000E+00
172.0309 0.5777050
172.5130 8.3200000E-03
172.9951 5.4016002E-02
173.4772 0.8809470
173.9593 1.807034
174.4414 3.338303
174.9236 4.887878
175.4057 5.030067
175.8878 3.987255
176.3699 2.763088
176.8520 1.603577
177.3341 0.7477990
177.8163 0.2757450
178.2984 0.4768220
178.7805 1.178196
179.2626 2.112865
179.7447 3.194412
180.2268 4.126152
180.7090 5.309410
181.1911 4.702454
181.6732 3.878727
182.1553 2.871853
182.6374 1.858990
183.1195 1.406166
183.6017 1.603012
184.0838 1.995281
184.5659 1.992373
185.0480 1.695442
185.5301 1.430958
186.0123 1.208731
186.4944 1.109961
186.9765 1.728874
187.4586 3.347994
187.9407 4.830601
188.4228 4.062784
188.9050 1.301102
189.3871 0.8957370
189.8692 0.7245330
190.3513 1.307625
190.8334 2.545778
191.3155 2.734804
191.7977 2.434467
192.2798 2.506659
192.7619 2.939209
193.2440 3.313658
193.7261 3.730917
194.2082 4.187603
194.6904 4.113544
195.1725 3.304764
195.6546 2.242290
196.1367 1.967043
196.6188 2.535929
197.1009 3.170010
197.5831 3.484940
198.0652 3.486687
198.5473 3.368458
199.0294 3.100842
199.5115 2.777809
199.9937 2.551653
200.4758 2.417221
200.9579 2.439926
201.4400 2.794340
201.9221 3.537329
202.4042 3.910631
202.8864 3.463732
203.3685 2.598862
203.8506 2.554525
204.3327 3.561836
204.8148 4.471474
205.2969 4.516989
205.7791 3.561253
206.2612 3.001343
206.7433 3.056574
207.2254 3.462133
207.7075 3.506788
208.1896 3.087334
208.6718 2.634720
209.1539 2.380825
209.6360 2.363667
210.1181 2.393337
210.6002 2.584396
211.0823 2.792568
211.5645 2.515514
212.0466 1.627481
212.5287 0.7572080
213.0108 0.2099300
213.4929 1.9125000E-02
213.9750 8.8457003E-02
214.4572 0.6159130
214.9393 1.431717
215.4214 2.206398
215.9035 3.076973
216.3856 3.631617
216.8678 3.511675
217.3499 2.375502
217.8320 1.706394
218.3141 1.692087
218.7962 2.161997
219.2783 2.653606
219.7605 3.303244
220.2426 3.715843
220.7247 3.555021
221.2068 2.426027
221.6889 1.882669
222.1710 2.222521
222.6532 3.133486
223.1353 3.646818
223.6174 3.414829
224.0995 3.106871
224.5816 3.075848
225.0637 3.565308
225.5459 3.684113
226.0280 3.207918
226.5101 2.390324
226.9922 2.077354
227.4743 2.585588
227.9564 3.133709
228.4386 3.257620
228.9207 2.772490
229.4028 2.439526
229.8849 2.220980
230.3670 2.090336
230.8492 2.005505
231.3313 2.119232
231.8134 2.056376
232.2955 1.542469
232.7776 9.5247000E-02
233.2597 0.6293160
233.7419 0.3537290
234.2240 0.5764690
234.7061 1.277269
235.1882 1.535166
235.6703 1.745499
236.1524 2.105194
236.6346 2.706535
237.1167 3.292967
237.5988 4.098198
238.0809 4.809910
238.5630 4.584608
239.0451 2.709633
239.5273 0.9822240
240.0094 0.1765540
240.4915 0.6955640
240.9736 1.080009
241.4557 1.283941
241.9378 1.384480
242.4200 1.548018
242.9021 1.867325
243.3842 2.148895
243.8663 2.224699
244.3484 2.003618
244.8306 1.872448
245.3127 1.844526
245.7948 1.894444
246.2769 1.999805
246.7590 2.191187
247.2411 2.283541
247.7233 2.402948
248.2054 2.744951
248.6875 2.542091
249.1696 1.302757
249.6517 0.1625040
250.1338 0.4019170
250.6160 1.380415
251.0981 2.962948
251.5802 3.595600
252.0623 3.096209
252.5444 2.585428
253.0265 1.960220
253.5087 1.407816
253.9908 1.279085
254.4729 1.880266
254.9550 2.279240
255.4371 2.060623
255.9192 1.068296
256.4014 0.8193780
256.8835 1.745756
257.3656 2.986279
257.8477 3.444593
258.3298 2.705500
258.8120 2.125519
259.2941 2.118277
259.7762 2.734585
260.2583 3.047445
260.7404 3.008554
261.2225 2.728132
261.7047 2.246807
262.1868 1.373327
262.6689 0.8139380
263.1510 0.7928490
263.6331 1.292645
264.1152 1.715479
264.5974 2.107916
265.0795 2.346575
265.5616 2.235168
266.0437 1.606365
266.5258 1.191391
267.0079 1.214272
267.4901 1.603029
267.9722 1.656334
268.4543 1.224714
268.9364 0.7600290
269.4185 0.6860810
269.9006 1.129171
270.3828 1.363297
270.8649 1.137501
271.3470 0.6282350
271.8291 0.8580110
272.3112 2.199751
272.7933 3.328924
273.2755 2.982155
273.7576 0.8260730
274.2397 0.4617460
274.7218 0.3731630
275.2039 0.6771910
275.6860 1.541618
276.1682 2.278936
276.6503 2.654612
277.1324 2.337868
277.6145 1.250732
278.0966 0.5707780
278.5787 0.4908330
279.0609 0.7455650
279.5430 0.7174090
280.0251 0.3564340
280.5072 5.3566001E-02
280.9893 6.9614001E-02
281.4715 0.4028240
281.9536 0.6583160
282.4357 0.8388210
282.9178 0.8999460
283.3999 0.6218760
283.8820 2.9587001E-02
284.3642 0.4152720
284.8463 1.1925000E-02
285.3284 1.081665
285.8105 1.578123
286.2926 1.353710
286.7747 0.9152180
287.2569 1.012699
287.7390 1.623320
288.2211 2.162704
288.7032 2.369305
289.1853 2.307957
289.6674 2.328808
290.1496 2.468439
290.6317 2.434139
291.1138 1.578241
291.5959 0.1293720
292.0780 0.6918160
292.5602 0.2872540
293.0423 0.8792150
293.5244 1.650995
294.0065 2.013128
294.4886 2.253517
294.9707 2.709362
295.4529 3.282679
295.9350 3.598970
296.4171 3.492857
296.8992 3.146791
297.3813 2.879740
297.8634 2.677906
298.3456 2.425299
298.8277 2.005898
299.3098 1.458664
299.7919 0.7947060
300.2740 0.1526010
300.7561 0.9001810
301.2383 0.5384560
301.7204 0.7548310
302.2025 1.909389
302.6846 2.500132
303.1667 2.614906
303.6488 2.227100
304.1310 1.158085
304.6131 0.1445410
305.0952 4.2305000E-02
305.5773 0.6095850
306.0594 1.190607
306.5415 1.490944
307.0237 1.604403
307.5058 1.576982
307.9879 1.404049
308.4700 1.282736
308.9521 1.292269
309.4343 1.389673
309.9164 1.501001
310.3985 1.613100
310.8806 1.714985
311.3627 1.791681
311.8448 1.843651
312.3270 1.898203
312.8091 2.109325
313.2912 2.285765
313.7733 2.199286
314.2554 1.447348
314.7375 0.6977980
315.2197 0.3011210
315.7018 0.2279090
316.1839 0.2391490
316.6660 5.9156001E-02
317.1481 4.6919999E-03
317.6302 0.3624380
318.1124 1.759830
318.5945 2.881788
319.0766 3.212845
319.5587 2.898706
320.0408 2.457205
320.5229 1.854794
321.0051 1.305635
321.4872 0.9260270
321.9693 0.7514970
322.4514 0.7164130
322.9335 0.6978090
323.4156 0.8179470
323.8978 1.312658
324.3799 2.617237
324.8620 3.959137
325.3441 5.030586
325.8262 5.657318
326.3083 6.462608
326.7905 7.634583
327.2726 8.968241
327.7547 10.19543
328.2368 11.42849
328.7189 12.43625
329.2010 13.21920
329.6832 13.79273
330.1653 13.92719
330.6474 13.10476
331.1295 12.21464
331.6116 11.97338
332.0938 12.61446
332.5759 13.51711
333.0580 14.78420
333.5401 16.31278
334.0222 17.41690
334.5043 18.04622
334.9865 18.33519
335.4686 18.16669
335.9507 16.90659
336.4328 16.97589
336.9149 18.82868
337.3970 21.94828
337.8792 24.78637
338.3613 27.09698
338.8434 29.92822
339.3255 34.02101
339.8076 39.66393
340.2898 44.48169
340.7719 48.19933
341.2540 51.60933
341.7361 55.99230
342.2182 61.31614
342.7003 67.22722
343.1825 74.81985
343.6646 83.22395
344.1467 86.09542
344.6288 83.20117
345.1109 76.09634
345.5930 64.21882
346.0752 48.34396
346.5573 34.79866
347.0394 25.07808
347.5215 18.53680
348.0036 13.98762
348.4857 11.42996
348.9679 9.790813
349.4500 8.508614
349.9321 7.486095
350.4142 6.593275
350.8963 5.778122
351.3784 5.077528
351.8606 4.568434
352.3427 4.244801
352.8248 4.076519
353.3069 4.279760
353.7890 4.542253
354.2711 4.437132
354.7533 3.841421
355.2354 3.090853
355.7175 2.407755
356.1996 1.830837
356.6817 1.427795
357.1638 1.566608
357.6460 1.643963
358.1281 0.8499510
358.6102 0.7392100
359.0923 1.686800
359.5744 0.5561120
360.0565 1.294992
360.5387 2.547924
361.0208 2.307234
361.5029 2.069263
361.9850 2.415384
362.4671 3.271955
362.9492 4.419386
363.4314 6.169344
363.9135 7.908894
364.3956 9.321106
364.8777 10.36580
365.3598 11.08175
365.8419 11.16936
366.3241 11.00226
366.8062 11.14073
367.2883 11.87452
367.7704 12.71664
368.2526 13.64401
368.7347 14.73952
369.2168 15.41004
369.6989 15.15257
370.1810 14.77903
370.6631 14.96733
371.1453 16.13252
371.6274 17.23876
372.1095 18.07743
372.5916 18.73335
373.0737 19.67498
373.5558 20.67603
374.0380 22.30653
374.5201 24.99753
375.0022 29.01313
375.4843 33.14096
375.9664 37.39636
376.4485 41.69570
376.9307 45.93017
377.4128 49.99821
377.8949 54.28104
378.3770 58.91306
378.8591 63.86316
379.3412 69.83967
379.8234 77.66266
380.3055 83.44913
380.7876 82.26585
381.2697 74.35955
381.7518 63.94953
382.2339 50.87991
382.7161 37.03205
383.1982 26.44965
383.6803 19.18236
384.1624 14.12841
384.6445 11.36434
385.1266 10.24032
385.6088 9.199503
386.0909 8.038343
386.5730 6.830700
387.0551 5.581944
387.5372 4.358862
388.0193 3.331154
388.5015 2.500975
388.9836 1.970831
389.4657 2.044630
389.9478 2.761196
390.4299 3.297554
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391.3942 1.920807
391.8763 1.369225
392.3584 1.889446
392.8405 2.382813
393.3226 2.074295
393.8047 1.171856
394.2869 0.6270620
394.7690 1.389759
395.2511 2.230324
395.7332 2.317715
396.2154 1.048409
396.6975 2.0463999E-02
397.1796 0.4237710
397.6617 0.4215810
398.1438 0.2178920
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405.8577 1.172445
406.3398 1.067215
406.8219 0.8358800
407.3040 0.4198970
407.7862 2.7612999E-02
408.2683 1.2211000E-02
408.7504 0.3094060
409.2325 0.7051510
409.7146 1.234138
410.1967 1.726036
410.6789 1.413000
411.1610 0.2595230
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414.0537 0.3860780
414.5358 0.1178130
415.0179 4.0833000E-02
415.5000 0.2162170
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416.4643 1.819317
416.9464 2.269602
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417.9106 2.350977
418.3927 2.505116
418.8748 2.627661
419.3570 2.466301
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430.9278 5.836061
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449.2482 5.2205998E-02
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450.2125 1.529621
450.6946 1.744965
451.1767 1.535873
451.6588 1.786814
452.1409 2.754471
452.6230 3.593330
453.1052 3.617556
453.5873 2.760420
454.0694 1.876217
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455.5158 6.5805003E-02
455.9979 0.5864770
456.4800 1.064405
456.9621 1.174160
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457.9264 0.9367920
458.4085 0.8563180
458.8906 0.8803460
459.3727 1.306263
459.8548 1.839970
460.3369 1.962234
460.8191 1.444302
461.3012 0.7771550
461.7833 0.2243600
462.2654 0.1829030
462.7475 0.3790780
463.2296 0.3051410
463.7118 4.0413000E-02
464.1939 0.5245570
464.6760 1.404676
465.1581 1.941500
465.6402 1.529568
466.1223 0.9410900
466.6045 0.7280880
467.0866 1.482309
467.5687 1.968561
468.0508 2.009819
468.5329 1.751865
469.0150 1.507132
469.4972 1.210684
469.9793 0.9709400
470.4614 0.8468570
470.9435 0.8116870
471.4256 0.7323230
471.9077 0.6104160
472.3899 0.4417970
472.8720 0.1761670
473.3541 0.2100890
473.8362 0.4573590
474.3183 0.5687960
474.8004 0.4677350
475.2826 0.1896500
475.7647 1.356236
476.2468 2.332018
476.7289 2.682806
477.2110 2.606264
477.6931 2.591154
478.1753 2.641150
478.6574 2.440891
479.1395 1.308989
479.6216 0.1218510
480.1037 0.8851810
480.5858 0.5394040
481.0680 0.1621800
481.5501 0.8377700
482.0322 1.484468
482.5143 2.089792
482.9964 2.972809
483.4786 3.534828
483.9607 3.241440
484.4428 1.979187
484.9249 1.239338
485.4070 1.698523
485.8892 2.540096
486.3713 3.211008
486.8534 4.040260
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