#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:21:20 +0300 (Thu, 24 May 2018) $
#$Revision: 668 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100016.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_8100016
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 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            R050364.rod
_rod_data_source.block           3500000
_rod_database.code               8100016
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
157.9214 0.0000000E+00
158.4035 2.9724000E-02
158.8856 9.9045001E-02
159.3677 0.1213260
159.8499 0.1500400
160.3320 0.1924780
160.8141 0.2457200
161.2962 0.3109890
161.7783 0.2915530
162.2604 0.3253020
162.7426 0.5315280
163.2247 1.303032
163.7068 1.930073
164.1889 2.043045
164.6710 1.660263
165.1531 1.218735
165.6353 0.7652400
166.1174 0.4161490
166.5995 0.2980270
167.0816 0.7464790
167.5637 1.260952
168.0458 1.427177
168.5280 1.246021
169.0101 1.139191
169.4922 1.550434
169.9743 2.317856
170.4564 2.818134
170.9385 2.834133
171.4207 2.640991
171.9028 2.338169
172.3849 1.894321
172.8670 1.544445
173.3491 1.596909
173.8312 1.857410
174.3134 1.952156
174.7955 1.549217
175.2776 0.9627800
175.7597 0.5497020
176.2418 0.3287890
176.7239 0.2430150
177.2061 0.2778210
177.6882 0.4046900
178.1703 0.5527460
178.6524 0.7325520
179.1345 0.8888930
179.6166 0.9721070
180.0988 0.9903300
180.5809 0.9090840
181.0630 0.5608710
181.5451 8.6372003E-02
182.0272 0.1204410
182.5093 0.1618080
182.9915 0.6786730
183.4736 1.025703
183.9557 1.374451
184.4378 1.772205
184.9199 1.859734
185.4020 1.866329
185.8842 1.994331
186.3663 2.505512
186.8484 3.281071
187.3305 3.604382
187.8126 3.331978
188.2947 2.803295
188.7769 2.521595
189.2590 2.476128
189.7411 2.538261
190.2232 2.677212
190.7053 2.873989
191.1874 3.031914
191.6696 3.134274
192.1517 3.208557
192.6338 3.349743
193.1159 3.558189
193.5980 3.687233
194.0801 3.582664
194.5623 3.257511
195.0444 3.072319
195.5265 3.108475
196.0086 3.232361
196.4907 3.157204
196.9728 2.867916
197.4550 2.508675
197.9371 2.105618
198.4192 1.645760
198.9013 1.369976
199.3834 1.343910
199.8655 1.482193
200.3477 1.581074
200.8298 1.643517
201.3119 1.658184
201.7940 1.621605
202.2761 1.539852
202.7582 1.377254
203.2404 1.111168
203.7225 0.7772670
204.2046 0.4583130
204.6867 0.1417730
205.1688 0.1178400
205.6509 0.2817340
206.1331 0.3461000
206.6152 0.3405630
207.0973 0.2396850
207.5794 8.4797002E-02
208.0615 1.6697001E-02
208.5436 8.9240998E-02
209.0258 4.3770000E-02
209.5079 0.2634600
209.9900 0.9561460
210.4721 1.298416
210.9542 1.118624
211.4363 0.5882210
211.9185 0.3012330
212.4006 0.3455890
212.8827 0.4437730
213.3648 0.4170490
213.8469 0.2209400
214.3290 6.3257001E-02
214.8112 3.7718002E-02
215.2933 8.9648999E-02
215.7754 0.1406290
216.2575 0.1195140
216.7396 0.1339340
217.2217 0.2803970
217.7039 0.6517660
218.1860 0.8594930
218.6681 0.8202690
219.1502 0.6075080
219.6323 0.4886190
220.1144 0.4890940
220.5966 0.5430180
221.0787 0.6100730
221.5608 0.6700690
222.0429 0.8105240
222.5250 1.099117
223.0071 1.466194
223.4893 1.629166
223.9714 1.481686
224.4535 1.300430
224.9356 1.246794
225.4177 1.413574
225.8998 1.479317
226.3820 1.383379
226.8641 1.180887
227.3462 1.082703
227.8283 1.180033
228.3104 1.241278
228.7925 1.118763
229.2747 0.6413400
229.7568 0.3729150
230.2389 0.4167540
230.7210 0.6659180
231.2031 0.7782360
231.6852 0.6917530
232.1674 0.5603750
232.6495 0.4498900
233.1316 0.3374600
233.6137 0.2986560
234.0958 0.3634220
234.5779 0.4993500
235.0601 0.6271550
235.5422 0.8024220
236.0243 0.8920210
236.5064 0.8118840
236.9885 0.4202370
237.4706 0.1745890
237.9528 0.1110780
238.4349 0.1872430
238.9170 0.3189490
239.3991 0.5881860
239.8812 0.7686460
240.3633 0.7726540
240.8455 0.4726140
241.3276 0.2973420
241.8097 0.2961940
242.2918 0.4005070
242.7739 0.4602430
243.2560 0.4305950
243.7382 0.4255640
244.2203 0.4804400
244.7024 0.5730150
245.1845 0.7938580
245.6666 1.230970
246.1487 1.753998
246.6309 2.122540
247.1130 2.309359
247.5951 2.383867
248.0772 2.336775
248.5593 2.097166
249.0414 1.994184
249.5236 2.054230
250.0057 2.234308
250.4878 2.471867
250.9699 2.789499
251.4520 3.123514
251.9341 3.430925
252.4163 3.678562
252.8984 4.086634
253.3805 4.759701
253.8626 5.516716
254.3447 6.082470
254.8268 6.440695
255.3090 6.654898
255.7911 6.702837
256.2732 6.552929
256.7553 6.468254
257.2374 6.372597
257.7195 6.421762
258.2017 6.873283
258.6838 7.994661
259.1659 8.910814
259.6480 9.360926
260.1301 9.321402
260.6122 9.360565
261.0944 9.471073
261.5765 9.668760
262.0586 9.987057
262.5407 10.46550
263.0228 10.93087
263.5049 11.33467
263.9871 11.69135
264.4692 12.11612
264.9513 12.61305
265.4334 13.19604
265.9155 13.93096
266.3976 14.89552
266.8798 15.67862
267.3619 16.12587
267.8440 16.26627
268.3261 16.51427
268.8082 16.90435
269.2903 17.45016
269.7725 18.14483
270.2546 18.97869
270.7367 19.85551
271.2188 20.80891
271.7009 21.79858
272.1830 22.60830
272.6652 23.18406
273.1473 23.69010
273.6294 24.24336
274.1115 24.85185
274.5936 25.44595
275.0757 26.01646
275.5579 26.57767
276.0400 27.12310
276.5221 27.62291
277.0042 28.21955
277.4863 29.01490
277.9684 30.02024
278.4506 31.10127
278.9327 32.30479
279.4148 33.50922
279.8969 34.36969
280.3790 34.82118
280.8611 35.39263
281.3433 36.43747
281.8254 37.95580
282.3075 39.30015
282.7896 40.41751
283.2717 41.45403
283.7538 42.61118
284.2360 43.88823
284.7181 45.29176
285.2002 46.95456
285.6823 48.81847
286.1644 50.36367
286.6465 51.57510
287.1287 52.46858
287.6108 53.06308
288.0929 53.35842
288.5750 53.32770
289.0571 52.92281
289.5392 52.17744
290.0214 51.31173
290.5035 50.36349
290.9856 49.04350
291.4677 46.85750
291.9498 43.92554
292.4319 41.06224
292.9141 38.46881
293.3962 36.10197
293.8783 33.89623
294.3604 31.86339
294.8425 29.88721
295.3246 27.73636
295.8068 25.51756
296.2889 23.64821
296.7710 22.28711
297.2531 21.21872
297.7352 20.06775
298.2173 18.86513
298.6995 17.83932
299.1816 17.25810
299.6637 16.97438
300.1458 16.68674
300.6279 16.31388
301.1100 15.96968
301.5922 15.79186
302.0743 15.76830
302.5564 15.85079
303.0385 16.04748
303.5206 16.31523
304.0027 16.56365
304.4849 16.74751
304.9670 17.03539
305.4491 17.71327
305.9312 18.63407
306.4133 19.44995
306.8954 19.87334
307.3776 20.13422
307.8597 20.51414
308.3418 21.04864
308.8239 21.70072
309.3060 22.34853
309.7881 23.05575
310.2703 23.87224
310.7524 24.80901
311.2345 25.88072
311.7166 26.99262
312.1987 28.16633
312.6808 29.43888
313.1630 31.01715
313.6451 32.66245
314.1272 34.13082
314.6093 35.06589
315.0914 36.04653
315.5735 37.34997
316.0557 38.94125
316.5378 40.62627
317.0199 42.52076
317.5020 44.35180
317.9841 45.93692
318.4662 47.10385
318.9484 48.16606
319.4305 49.33099
319.9126 50.48021
320.3947 51.30167
320.8768 51.74905
321.3589 51.81373
321.8411 51.45409
322.3232 50.55639
322.8053 49.51166
323.2874 48.53940
323.7695 47.43985
324.2516 45.89626
324.7338 43.42373
325.2159 40.90304
325.6980 38.66238
326.1801 36.83395
326.6622 34.75704
327.1443 32.02903
327.6265 29.15213
328.1086 26.64579
328.5907 24.67051
329.0728 22.93048
329.5549 21.45059
330.0370 20.22786
330.5192 18.98809
331.0013 17.68553
331.4834 16.40118
331.9655 15.17074
332.4476 13.95443
332.9297 12.85062
333.4119 11.85154
333.8940 10.97246
334.3761 10.33463
334.8582 10.11558
335.3403 9.880354
335.8224 9.372879
336.3046 8.431681
336.7867 7.715294
337.2688 7.325628
337.7509 7.094086
338.2330 6.623861
338.7151 5.807854
339.1973 5.106207
339.6794 4.724348
340.1615 4.681746
340.6436 4.634720
341.1257 4.616381
341.6078 4.527576
342.0900 4.164383
342.5721 3.504440
343.0542 2.977055
343.5363 2.767767
344.0184 2.792522
344.5005 2.658401
344.9827 2.347698
345.4648 2.021603
345.9469 1.849010
346.4290 1.805708
346.9111 1.723911
347.3932 1.549288
347.8754 1.349373
348.3575 1.279799
348.8396 1.328737
349.3217 1.365021
349.8038 1.302748
350.2859 1.163345
350.7681 0.9745670
351.2502 0.7178020
351.7323 0.4936800
352.2144 0.4635690
352.6965 0.5710790
353.1786 0.6477060
353.6608 0.5456020
354.1429 0.3965510
354.6250 0.3855880
355.1071 0.5234000
355.5892 0.6627300
356.0714 0.6960750
356.5535 0.6588410
357.0356 0.6024130
357.5177 0.5602150
357.9998 0.4920360
358.4819 0.3493970
358.9641 0.1462310
359.4462 3.6892999E-02
359.9283 0.1652360
360.4104 0.2525700
360.8925 0.3088970
361.3746 0.3310660
361.8568 0.3325610
362.3389 0.2832370
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368.1243 0.1090000
368.6064 0.5461190
369.0885 0.1717950
369.5706 0.1219260
370.0527 7.6081000E-02
370.5349 4.2536002E-02
371.0170 0.1176060
371.4991 1.8534999E-02
371.9812 4.1873999E-02
372.4633 3.0882999E-02
372.9454 2.7088000E-02
373.4276 4.5111999E-02
373.9097 1.3090000E-03
374.3918 4.4236999E-02
374.8739 5.1626999E-02
375.3560 1.9073000E-02
375.8381 2.9673001E-02
376.3203 0.1066010
376.8024 0.1834800
377.2845 0.2097050
377.7666 0.1753940
378.2487 0.1448090
378.7308 0.1268740
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382.5878 0.3443890
383.0699 0.1053530
383.5520 5.3840999E-02
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387.4089 5.3722002E-02
387.8911 0.1529630
388.3732 0.2620750
388.8553 0.2997100
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390.3016 0.5962880
390.7838 0.7503930
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393.6765 0.4970560
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439.9597 0.4078600
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441.4060 0.6344480
441.8881 0.6046200
442.3702 0.6153290
442.8524 0.6826430
443.3345 0.8034870
443.8166 1.120707
444.2987 1.326481
444.7808 1.240041
445.2629 0.9556670
445.7451 0.7551910
446.2272 0.7355750
446.7093 0.7686990
447.1914 0.8270010
447.6735 0.9476200
448.1556 0.9790890
448.6378 0.7777700
449.1199 0.5695780
449.6020 0.6120570
450.0841 1.104400
450.5662 1.458288
451.0483 1.547422
451.5305 1.432594
452.0126 1.387261
452.4947 1.424604
452.9768 1.477367
453.4589 1.507627
453.9410 1.514462
454.4232 1.528145
454.9053 1.543974
455.3874 1.581415
455.8695 1.702961
456.3516 1.890370
456.8337 1.999691
457.3159 1.944485
457.7980 1.820318
458.2801 1.815929
458.7622 1.914756
459.2443 1.994602
459.7264 2.011356
460.2086 1.962503
460.6907 1.805032
461.1728 1.496574
461.6549 1.257685
462.1370 1.314785
462.6191 1.530236
463.1013 1.702461
463.5834 1.684588
464.0655 1.675776
464.5476 1.805467
465.0297 2.050347
465.5118 2.210156
465.9940 2.155660
466.4761 2.053854
466.9582 1.999593
467.4403 2.055854
467.9224 2.057011
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