#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:23 +0300 (Thu, 26 Apr 2018) $
#$Revision: 457 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100003.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_8100003
loop_
_publ_author_name
'Edenharter, A.'
'Nowacki, W.'
'Takeuchi, Y.'
_publ_section_title
;
 Verfeinerung der kristallstruktur von bournonit
 [SbS3)2|Cu(IV)2PB(VII)Pb(VIII)] und von seligmannit
 [(AsS3)2)|Cu(IV)2Pb(VII)PB(VIII)] Locality: Kanton Graubunden
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              397
_journal_page_last               417
_journal_volume                  131
_journal_year                    1970
_chemical_compound_source        R050364
_chemical_formula_sum            'Cu Pb S3 Sb'
_chemical_name_mineral           Bournonite
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P -2 -2bc'
_symmetry_space_group_name_H-M   'P n 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.153
_cell_length_b                   8.692
_cell_length_c                   7.793
_cell_volume                     552.258
_exptl_crystal_density_diffrn    5.878
_cod_original_formula_sum        'Pb Sb Cu S3'
_cod_database_code               9008197
_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            R050364.rod
_rod_data_source.block           3500000
_rod_database.code               8100003
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 9008197 COD http://www.crystallography.net/cod/9008197.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
159.5376 0.0000000E+00
160.0198 1.4690000E-03
160.5019 3.9946001E-02
160.9840 0.2528170
161.4661 0.3378720
161.9482 0.1846680
162.4303 2.6528999E-02
162.9125 5.8240999E-02
163.3946 0.2711330
163.8767 0.4311160
164.3588 0.3892560
164.8409 0.1694720
165.3230 2.6489001E-02
165.8052 1.7077999E-02
166.2873 7.6573998E-02
166.7694 0.1388190
167.2515 0.2171760
167.7336 0.2497650
168.2157 0.1322500
168.6979 2.5991000E-02
169.1800 8.3530001E-02
169.6621 5.5929001E-02
170.1442 0.3076930
170.6263 0.4242020
171.1084 0.3081260
171.5906 0.2045690
172.0727 0.1541390
172.5548 0.1695840
173.0369 0.2787760
173.5190 0.5172600
174.0011 0.8619920
174.4833 1.118065
174.9654 1.196442
175.4475 1.266474
175.9296 1.371782
176.4117 1.495636
176.8938 1.593079
177.3760 1.621527
177.8581 1.578175
178.3402 1.664082
178.8223 1.975452
179.3044 2.301212
179.7865 2.589899
180.2687 2.831738
180.7508 3.019697
181.2329 3.136925
181.7150 3.173750
182.1971 3.281719
182.6792 3.501274
183.1614 3.746283
183.6435 3.977592
184.1256 4.189665
184.6077 4.387810
185.0898 4.583307
185.5719 4.772669
186.0541 4.906189
186.5362 4.892033
187.0183 4.873516
187.5004 5.013796
187.9825 5.338089
188.4646 5.672400
188.9468 5.818378
189.4289 5.827467
189.9110 5.916553
190.3931 6.263695
190.8752 6.681227
191.3573 6.842348
191.8395 6.660530
192.3216 6.479843
192.8037 6.478565
193.2858 6.610376
193.7679 6.737749
194.2500 6.807608
194.7322 6.781717
195.2143 6.826443
195.6964 7.047642
196.1785 7.161423
196.6606 6.946457
197.1427 6.481544
197.6249 6.079617
198.1070 5.850426
198.5891 5.807554
199.0712 5.772259
199.5533 5.812632
200.0354 5.793093
200.5176 5.649897
200.9997 5.402615
201.4818 5.085896
201.9639 4.710506
202.4460 4.270807
202.9281 3.888700
203.4103 3.570568
203.8924 3.316122
204.3745 3.173763
204.8566 3.104239
205.3387 3.016430
205.8208 2.815588
206.3030 2.473261
206.7851 2.283810
207.2672 2.457031
207.7493 2.571243
208.2314 2.397167
208.7135 1.992451
209.1957 1.586563
209.6778 1.392262
210.1599 1.444885
210.6420 1.450046
211.1241 1.373532
211.6062 1.289379
212.0884 1.236598
212.5705 1.214494
213.0526 1.201036
213.5347 1.183154
214.0168 1.161813
214.4989 1.082354
214.9811 0.8788550
215.4632 0.6730840
215.9453 0.5456430
216.4274 0.4997870
216.9095 0.4903440
217.3916 0.4930590
217.8737 0.4989360
218.3559 0.4980710
218.8380 0.4895080
219.3201 0.4733130
219.8022 0.4483060
220.2843 0.4144450
220.7664 0.3754370
221.2486 0.3301810
221.7307 0.2811570
222.2128 0.2413840
222.6949 0.2420730
223.1770 0.2378440
223.6591 0.1508150
224.1413 3.8086001E-02
224.6234 0.1907470
225.1055 0.1673970
225.5876 3.7907001E-02
226.0697 8.0297001E-02
226.5518 0.1824140
227.0340 0.2402500
227.5161 0.1931410
227.9982 1.7170000E-03
228.4803 0.1675830
228.9624 0.1494890
229.4445 5.0783001E-02
229.9267 7.9979999E-03
230.4088 9.1305003E-02
230.8909 0.2402100
231.3730 0.3438850
231.8551 0.3989140
232.3372 0.4137220
232.8194 0.3871610
233.3015 0.3289030
233.7836 0.2316690
234.2657 6.6924997E-02
234.7478 9.8126002E-02
235.2299 9.6662998E-02
235.7121 0.3399910
236.1942 9.5527999E-02
236.6763 5.3353000E-02
237.1584 0.1118090
237.6405 0.1906970
238.1227 2.7372001E-02
238.6048 5.0893001E-02
239.0869 8.2167000E-02
239.5690 0.1464300
240.0511 0.1041330
240.5332 0.1201700
241.0154 2.1000000E-02
241.4975 3.1573001E-02
241.9796 0.1998280
242.4617 0.4423630
242.9438 0.5412910
243.4259 0.3692580
243.9081 0.2484520
244.3902 0.1801990
244.8723 0.1892050
245.3544 0.3533350
245.8365 0.6960040
246.3186 1.081515
246.8008 1.183708
247.2829 0.6359400
247.7650 0.3342160
248.2471 0.4678720
248.7292 0.7693440
249.2113 1.010032
249.6935 1.107945
250.1756 1.110645
250.6577 1.107715
251.1398 1.053587
251.6219 1.066506
252.1040 1.110416
252.5862 1.235739
253.0683 1.561974
253.5504 2.102843
254.0325 2.659481
254.5146 2.893581
254.9967 2.530041
255.4789 2.334847
255.9610 2.366380
256.4431 2.529511
256.9252 2.764486
257.4073 3.052593
257.8894 3.371120
258.3716 3.695012
258.8537 4.038683
259.3358 4.340343
259.8179 4.593468
260.3000 4.809961
260.7821 4.946051
261.2643 5.006980
261.7464 5.146004
262.2285 5.557722
262.7106 6.327046
263.1927 6.992754
263.6748 7.508421
264.1570 7.941660
264.6391 8.300093
265.1212 8.595058
265.6033 8.934304
266.0854 9.418107
266.5675 10.05956
267.0497 10.73669
267.5318 11.44142
268.0139 12.18172
268.4960 12.96880
268.9781 13.80077
269.4602 14.66379
269.9424 15.55799
270.4245 16.47690
270.9066 17.37763
271.3887 18.23687
271.8708 19.09778
272.3529 20.03351
272.8351 21.03266
273.3172 21.93052
273.7993 22.59263
274.2814 23.08199
274.7635 23.63844
275.2456 24.27427
275.7278 24.96562
276.2099 25.71074
276.6920 26.50496
277.1741 27.31016
277.6562 28.10087
278.1383 28.89581
278.6205 29.71949
279.1026 30.59370
279.5847 31.46592
280.0668 32.31276
280.5489 33.13548
281.0310 33.91313
281.5132 34.60994
281.9953 35.27932
282.4774 36.03522
282.9595 36.92378
283.4416 37.71279
283.9237 38.25113
284.4059 38.56112
284.8880 38.75816
285.3701 38.87016
285.8522 38.85499
286.3343 38.68322
286.8164 38.37259
287.2986 37.97073
287.7807 37.54674
288.2628 37.04309
288.7449 36.29919
289.2270 35.28007
289.7091 34.03245
290.1913 32.51963
290.6734 30.81089
291.1555 29.09666
291.6376 27.49182
292.1197 25.95984
292.6018 24.34623
293.0840 22.58135
293.5661 20.86486
294.0482 19.36752
294.5303 18.05150
295.0124 16.85929
295.4945 15.77619
295.9767 14.81856
296.4588 13.95388
296.9409 13.17056
297.4230 12.52816
297.9051 12.09979
298.3872 11.80405
298.8694 11.51367
299.3515 11.15770
299.8336 10.86329
300.3157 10.81448
300.7978 11.03942
301.2799 11.33487
301.7621 11.63765
302.2442 11.97396
302.7263 12.37974
303.2084 12.86907
303.6905 13.39045
304.1726 13.89654
304.6548 14.38487
305.1369 14.88376
305.6190 15.40682
306.1011 15.94194
306.5832 16.46808
307.0653 16.98456
307.5475 17.53568
308.0296 18.18768
308.5117 18.91111
308.9938 19.61803
309.4759 20.21436
309.9580 20.91333
310.4402 21.86880
310.9223 23.03282
311.4044 24.18085
311.8865 25.14742
312.3686 25.98388
312.8507 26.80391
313.3329 27.63766
313.8150 28.43295
314.2971 29.14569
314.7792 29.81577
315.2613 30.51567
315.7434 31.29749
316.2256 32.12941
316.7077 32.97548
317.1898 33.90417
317.6719 34.67136
318.1540 35.13425
318.6361 35.40065
319.1183 35.57451
319.6004 35.69995
320.0825 35.72152
320.5646 35.56780
321.0467 35.23509
321.5288 34.75507
322.0110 34.12577
322.4931 33.34180
322.9752 32.35347
323.4573 31.15361
323.9394 29.88801
324.4215 28.73893
324.9037 27.70589
325.3858 26.46042
325.8679 24.80861
326.3500 23.07929
326.8321 21.44290
327.3142 19.89590
327.7964 18.47695
328.2785 17.22728
328.7606 16.14799
329.2427 15.23811
329.7248 14.55582
330.2069 13.95644
330.6891 13.38694
331.1712 12.82767
331.6533 12.22474
332.1354 11.52708
332.6175 10.78594
333.0996 10.08603
333.5818 9.386546
334.0639 8.803330
334.5460 8.563820
335.0281 8.416720
335.5102 8.043235
335.9923 7.288834
336.4745 6.462858
336.9566 5.998209
337.4387 5.921498
337.9208 5.797186
338.4029 5.408017
338.8850 4.942448
339.3671 4.575217
339.8492 4.312768
340.3314 4.111075
340.8135 3.927811
341.2956 3.764306
341.7777 3.582163
342.2598 3.371042
342.7419 3.145663
343.2241 2.931613
343.7062 2.721147
344.1883 2.473101
344.6704 2.097614
345.1525 1.685648
345.6346 1.452426
346.1168 1.451511
346.5989 1.467538
347.0810 1.292951
347.5631 1.037809
348.0452 0.8957080
348.5273 0.9744030
349.0095 1.087756
349.4916 1.019164
349.9737 0.7654660
350.4558 0.5328970
350.9379 0.4037630
351.4200 0.3631610
351.9022 0.3881640
352.3843 0.5087320
352.8664 0.6102450
353.3485 0.5922630
353.8306 0.4859120
354.3127 0.4173150
354.7949 0.4298050
355.2770 0.4720400
355.7591 0.4804170
356.2412 0.4568280
356.7233 0.4247320
357.2054 0.3868540
357.6876 0.3473970
358.1697 0.3100470
358.6518 0.2739140
359.1339 0.2506340
359.6160 0.2685980
360.0981 0.3154180
360.5803 0.3169180
361.0624 0.2086240
361.5445 8.7926000E-02
362.0266 4.9851999E-02
362.5087 8.3821997E-02
362.9908 9.3036003E-02
363.4730 8.1529999E-03
363.9551 0.1286610
364.4372 0.1891020
364.9193 0.1446610
365.4014 0.2645980
365.8835 4.3804999E-02
366.3657 8.1537001E-02
366.8478 0.1163530
367.3299 0.2100620
367.8120 7.0858002E-02
368.2941 0.1184020
368.7762 0.1734100
369.2584 3.1404000E-02
369.7405 0.2436130
370.2226 4.3860000E-02
370.7047 3.3799000E-02
371.1868 6.3233003E-02
371.6689 2.7184000E-02
372.1511 5.9489999E-02
372.6332 9.5983997E-02
373.1153 0.1470860
373.5974 4.8184000E-02
374.0795 0.1372130
374.5616 0.1146170
375.0438 1.6319999E-02
375.5259 5.7418998E-02
376.0080 4.8833001E-02
376.4901 1.6759999E-02
376.9722 4.8987001E-02
377.4543 1.4216000E-02
377.9365 9.9480003E-03
378.4186 3.7076000E-02
378.9007 4.0220998E-02
379.3828 4.2815998E-02
379.8649 0.2200590
380.3470 0.3891140
380.8292 0.3969360
381.3113 0.1602770
381.7934 9.3830004E-03
382.2755 2.1341000E-02
382.7576 4.0077001E-02
383.2397 7.3514000E-02
383.7219 0.2740170
384.2040 0.3779110
384.6861 0.2188470
385.1682 0.1772480
385.6503 0.3808980
386.1324 0.1813880
386.6146 1.4299000E-02
387.0967 5.0406002E-02
387.5788 3.9248999E-02
388.0609 2.9050000E-02
388.5430 0.1455350
389.0251 0.2615990
389.5073 0.2629100
389.9894 4.2840000E-02
390.4715 6.5632999E-02
390.9536 3.6240999E-02
391.4357 0.1755600
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393.8463 0.1125180
394.3284 0.2380600
394.8105 0.2731890
395.2927 5.2638002E-02
395.7748 8.7405004E-02
396.2569 4.0635999E-02
396.7390 1.3893000E-02
397.2211 0.1914320
397.7032 8.2424998E-02
398.1854 0.1185050
398.6675 0.1297440
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416.0237 0.4637560
416.5058 0.4377710
416.9879 0.3046820
417.4700 0.1060140
417.9521 6.8622001E-02
418.4343 0.3366660
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429.0408 0.3203490
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430.9693 0.4614830
431.4514 0.5126070
431.9335 0.4049980
432.4156 0.3219730
432.8978 0.3590570
433.3799 0.4792980
433.8620 0.5944390
434.3441 0.6541910
434.8262 0.6656580
435.3083 0.6448660
435.7905 0.5656900
436.2726 0.5226280
436.7547 0.6299560
437.2368 0.7520720
437.7189 0.7270160
438.2010 0.5137900
438.6832 0.3212920
439.1653 0.3673630
439.6474 0.6033160
440.1295 0.7740330
440.6116 0.8437610
441.0938 0.8264620
441.5759 0.6628800
442.0580 0.4145490
442.5401 0.2797180
443.0222 0.4046770
443.5043 0.6029910
443.9865 0.6952000
444.4686 0.6768330
444.9507 0.6262630
445.4328 0.5692510
445.9149 0.5223140
446.3970 0.5168900
446.8792 0.5658830
447.3613 0.6078150
447.8434 0.6127240
448.3255 0.6004280
448.8076 0.6309420
449.2897 0.7032450
449.7719 0.7424310
450.2540 0.6601270
450.7361 0.4454660
451.2182 0.3540670
451.7003 0.5301660
452.1824 0.6844360
452.6646 0.6980060
453.1467 0.6217900
453.6288 0.5560480
454.1109 0.5237280
454.5930 0.5252730
455.0751 0.5720960
455.5573 0.7118430
456.0394 0.7751110
456.5215 0.6728340
457.0036 0.5678590
457.4857 0.5683020
457.9678 0.6580750
458.4500 0.7559710
458.9321 0.8134570
459.4142 0.8203260
459.8963 0.6977100
460.3784 0.3109090
460.8605 3.0843001E-02
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