#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:31 +0300 (Thu, 26 Apr 2018) $
#$Revision: 459 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100004.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_8100004
loop_
_publ_author_name
'Engel, P.'
'Nowacki, W.'
_publ_section_title
;
 Die kristallstruktur von baumhauerit Locality: Lengenbach quarry,
 Binnatal, Canton Wallis, Switzerland
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              178
_journal_page_last               202
_journal_volume                  129
_journal_year                    1969
_chemical_compound_source        R050429
_chemical_formula_sum            'As16.6 Pb11.62 S36'
_chemical_name_mineral           Baumhauerite
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90.05
_cell_angle_beta                 97.27
_cell_angle_gamma                89.92
_cell_length_a                   22.800
_cell_length_b                   8.357
_cell_length_c                   7.894
_cell_volume                     1492.026
_exptl_crystal_density_diffrn    5.349
_cod_original_formula_sum        'Pb11.62 As16.6 S36'
_cod_database_code               9008167
_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            R050429.rod
_rod_data_source.block           3500000
_rod_database.code               8100004
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 9008167 COD http://www.crystallography.net/cod/9008167.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
182.0106 0.0000000E+00
182.4927 1.721741
182.9749 2.610535
183.4570 2.445923
183.9391 3.849182
184.4212 6.044556
184.9033 8.179688
185.3854 10.80133
185.8676 12.35559
186.3497 12.79596
186.8318 13.08350
187.3139 13.97443
187.7960 13.98022
188.2781 13.44385
188.7603 13.37292
189.2424 14.06720
189.7245 15.91583
190.2066 17.92145
190.6887 18.51477
191.1708 18.93958
191.6530 19.60437
192.1351 21.57281
192.6172 24.76251
193.0993 29.23608
193.5814 31.98798
194.0635 33.01788
194.5457 33.87067
195.0278 33.02399
195.5099 31.82574
195.9920 30.04840
196.4741 26.86353
196.9562 22.16522
197.4384 16.82397
197.9205 13.33521
198.4026 13.54260
198.8847 13.19720
199.3668 11.68384
199.8489 9.392090
200.3311 6.651611
200.8132 3.611511
201.2953 0.4299320
201.7774 2.252502
202.2595 4.109436
202.7417 5.789368
203.2238 7.780884
203.7059 9.544128
204.1880 10.09076
204.6701 8.799377
205.1522 6.264038
205.6344 5.198669
206.1165 7.346375
206.5986 8.769348
207.0807 8.121277
207.5628 6.196716
208.0449 4.533508
208.5271 3.990173
209.0092 4.208435
209.4913 3.741760
209.9734 2.478210
210.4555 0.8430790
210.9376 1.373352
211.4198 3.891235
211.9019 5.928345
212.3840 6.935486
212.8661 7.280884
213.3482 8.049438
213.8303 9.377686
214.3125 10.84888
214.7946 12.36383
215.2767 13.88159
215.7588 15.04498
216.2409 15.42511
216.7230 15.55951
217.2052 16.51501
217.6873 18.67981
218.1694 20.84015
218.6515 21.89099
219.1336 21.88666
219.6157 22.11487
220.0979 23.29102
220.5800 24.80786
221.0621 26.06250
221.5442 27.01294
222.0263 27.60376
222.5084 27.48029
222.9906 26.52466
223.4727 26.26239
223.9548 28.42896
224.4369 30.70746
224.9190 31.14404
225.4011 29.31946
225.8833 26.82043
226.3654 25.63000
226.8475 26.09882
227.3296 26.18402
227.8117 25.10370
228.2939 23.72583
228.7760 22.57135
229.2581 21.74219
229.7402 20.97882
230.2223 19.88171
230.7044 18.27051
231.1866 16.89984
231.6687 15.68604
232.1508 14.83215
232.6329 14.76746
233.1150 15.45367
233.5971 16.15588
234.0793 15.67926
234.5614 13.17810
235.0435 11.61981
235.5256 11.36011
236.0077 11.69470
236.4898 12.21118
236.9720 12.83551
237.4541 13.77667
237.9362 15.44434
238.4183 18.51422
238.9004 20.58411
239.3825 20.96802
239.8647 20.87207
240.3468 21.25507
240.8289 22.24872
241.3110 23.47919
241.7931 24.45758
242.2752 24.83783
242.7574 26.07782
243.2395 28.79974
243.7216 31.76129
244.2037 33.98267
244.6858 35.44751
245.1679 37.03461
245.6501 39.77179
246.1322 44.03894
246.6143 47.99677
247.0964 51.59692
247.5785 55.03717
248.0606 58.06543
248.5428 60.82617
249.0249 64.27631
249.5070 69.55859
249.9891 77.12744
250.4712 83.16687
250.9533 86.90857
251.4355 89.89520
251.9176 92.81348
252.3997 95.82697
252.8818 99.34857
253.3639 103.8010
253.8461 109.2496
254.3282 114.5308
254.8103 119.6110
255.2924 124.4665
255.7745 129.1895
256.2566 133.8450
256.7387 138.0441
257.2209 141.1711
257.7030 143.5021
258.1851 146.9535
258.6672 152.7753
259.1493 158.6033
259.6314 162.6059
260.1136 164.9876
260.5957 167.3875
261.0778 170.7972
261.5599 174.9351
262.0420 178.8363
262.5241 182.4081
263.0063 186.0859
263.4884 190.0939
263.9705 194.2667
264.4526 198.3793
264.9348 202.1950
265.4169 206.1505
265.8990 210.7998
266.3811 216.1982
266.8632 222.1303
267.3453 228.6340
267.8275 235.6619
268.3096 242.8348
268.7917 249.9709
269.2738 257.1924
269.7559 264.6566
270.2380 272.4342
270.7202 280.1233
271.2023 287.3228
271.6844 294.1155
272.1665 301.1727
272.6486 308.8060
273.1307 316.5887
273.6129 324.1677
274.0950 331.5807
274.5771 338.7803
275.0592 345.5686
275.5413 352.0784
276.0234 358.9781
276.5056 366.4451
276.9877 374.2902
277.4698 382.3994
277.9519 390.7236
278.4340 399.0887
278.9161 407.6843
279.3983 416.3080
279.8804 424.1154
280.3625 430.5178
280.8446 436.8706
281.3267 444.2769
281.8088 452.2609
282.2910 459.7285
282.7731 465.5928
283.2552 470.4825
283.7373 476.7935
284.2194 485.8359
284.7015 493.7629
285.1837 498.4520
285.6658 501.1358
286.1479 503.6152
286.6300 506.7799
287.1121 510.1423
287.5942 512.5101
288.0764 513.5142
288.5585 514.3617
289.0406 516.6371
289.5227 518.5768
290.0048 518.0102
290.4869 513.8825
290.9691 507.9320
291.4512 503.1635
291.9333 500.1295
292.4154 496.5734
292.8975 492.0662
293.3796 486.7653
293.8618 480.4453
294.3439 473.0540
294.8260 465.5502
295.3081 459.4739
295.7902 455.3483
296.2723 450.1974
296.7545 442.1685
297.2366 433.9172
297.7187 427.0502
298.2008 421.6578
298.6829 416.6575
299.1650 411.0030
299.6472 404.5813
300.1293 398.3394
300.6114 392.3940
301.0935 386.6243
301.5756 381.3671
302.0577 376.3579
302.5399 370.6879
303.0220 363.2057
303.5041 354.0735
303.9862 346.5804
304.4683 342.4573
304.9504 338.0330
305.4326 331.5963
305.9147 323.9611
306.3968 316.7143
306.8789 310.9227
307.3610 306.1991
307.8431 301.1289
308.3253 296.2439
308.8074 290.0369
309.2895 281.0089
309.7716 270.9886
310.2537 262.3121
310.7358 255.9951
311.2180 251.2437
311.7001 246.5515
312.1822 242.1923
312.6643 237.0729
313.1465 230.2788
313.6286 223.1182
314.1107 216.5198
314.5928 210.7495
315.0749 205.5477
315.5570 200.7243
316.0392 196.4749
316.5213 191.8870
317.0034 186.4148
317.4855 180.8817
317.9676 175.7756
318.4497 171.1194
318.9319 166.6163
319.4140 161.7782
319.8961 156.4883
320.3782 152.1782
320.8603 149.8683
321.3424 147.6805
321.8246 144.5693
322.3067 140.9614
322.7888 137.9283
323.2709 136.3522
323.7530 136.0683
324.2351 136.0823
324.7173 137.0141
325.1994 137.3165
325.6815 136.1074
326.1636 134.1442
326.6457 132.3378
327.1278 131.0718
327.6100 130.4263
328.0921 130.6484
328.5742 132.0261
329.0563 133.6798
329.5384 135.6649
330.0205 137.6538
330.5027 139.3765
330.9848 140.7497
331.4669 141.8601
331.9490 142.8799
332.4311 143.8989
332.9132 144.4365
333.3954 143.8663
333.8775 143.1854
334.3596 143.2520
334.8417 143.9540
335.3238 144.2171
335.8059 142.5644
336.2881 138.9541
336.7702 136.9731
337.2523 138.1649
337.7344 139.5437
338.2165 139.7773
338.6986 139.0927
339.1808 138.0585
339.6629 136.6263
340.1450 135.2050
340.6271 135.3430
341.1092 137.4138
341.5913 140.2124
342.0735 143.2418
342.5556 146.6488
343.0377 150.5133
343.5198 154.7551
344.0019 159.8032
344.4840 166.4861
344.9662 175.0672
345.4483 184.0301
345.9304 192.7908
346.4125 201.8639
346.8946 211.5216
347.3767 221.8770
347.8589 233.1868
348.3410 245.6906
348.8231 259.3720
349.3052 273.7772
349.7873 289.2660
350.2694 305.0801
350.7516 320.7614
351.2337 336.3232
351.7158 351.6218
352.1979 366.4296
352.6800 380.9689
353.1621 395.9270
353.6443 411.5170
354.1264 426.9470
354.6085 441.8606
355.0906 456.3426
355.5727 470.4231
356.0548 484.2601
356.5370 497.5949
357.0191 510.0830
357.5012 521.6642
357.9833 532.5575
358.4654 542.6314
358.9475 552.0955
359.4297 561.2787
359.9118 570.3129
360.3939 578.6481
360.8760 585.9267
361.3581 592.1730
361.8402 597.5305
362.3224 601.9333
362.8045 605.5103
363.2866 608.3376
363.7687 610.4767
364.2509 612.2734
364.7330 614.0275
365.2151 615.4642
365.6972 616.1522
366.1793 616.0397
366.6614 615.2004
367.1436 613.8264
367.6257 611.7186
368.1078 608.2982
368.5899 603.1000
369.0720 596.8418
369.5541 589.7807
370.0363 582.0244
370.5184 574.4888
371.0005 567.8587
371.4826 561.4661
371.9647 553.8270
372.4468 544.8672
372.9290 535.2010
373.4111 524.8245
373.8932 513.9406
374.3753 503.2469
374.8574 492.9913
375.3395 482.6012
375.8217 471.3968
376.3038 459.3109
376.7859 447.0932
377.2680 433.8983
377.7501 421.1966
378.2322 410.8059
378.7144 402.5258
379.1965 394.0020
379.6786 383.3138
380.1607 370.7029
380.6428 358.7931
381.1249 348.5651
381.6071 337.9807
382.0892 326.5130
382.5713 314.0965
383.0534 300.7363
383.5355 286.3489
384.0176 270.9920
384.4998 254.5772
384.9819 236.4483
385.4640 218.1674
385.9461 199.6050
386.4282 181.0524
386.9103 162.6517
387.3925 144.6073
387.8746 127.1561
388.3567 110.7934
388.8388 95.55032
389.3209 81.31693
389.8030 67.61739
390.2852 55.09665
390.7673 44.07999
391.2494 34.41789
391.7315 25.79332
392.2136 18.03922
392.6957 11.16217
393.1779 5.390076
393.6600 1.259369
394.1421 2.409119
394.6242 5.716415
395.1063 8.696640
395.5884 11.28596
396.0706 13.50917
396.5527 15.41460
397.0348 17.15427
397.5169 18.80411
397.9990 19.89256
398.4811 19.97375
398.9633 19.84927
399.4454 19.77614
399.9275 19.75560
400.4096 19.75303
400.8917 19.77570
401.3738 19.76624
401.8560 19.46684
402.3381 18.80413
402.8202 17.96131
403.3023 16.76886
403.7844 15.56541
404.2665 14.79202
404.7487 14.60645
405.2308 14.51328
405.7129 13.89153
406.1950 12.73068
406.6771 11.43276
407.1592 9.908180
407.6414 8.415260
408.1235 7.118118
408.6056 6.010521
409.0877 5.032860
409.5698 4.318466
410.0519 3.679634
410.5341 2.645355
411.0162 1.130173
411.4983 0.5107800
411.9804 2.243767
412.4626 3.920723
412.9447 5.260864
413.4268 6.096092
413.9089 6.794594
414.3910 7.574760
414.8731 8.449638
415.3553 9.497913
415.8374 10.77366
416.3195 12.18995
416.8016 13.69696
417.2837 15.32290
417.7658 16.72810
418.2480 17.59947
418.7301 18.31956
419.2122 19.35746
419.6943 20.75262
420.1764 22.20034
420.6585 23.47396
421.1407 24.58511
421.6228 25.71196
422.1049 26.79333
422.5870 27.94428
423.0691 29.22549
423.5512 30.60515
424.0334 32.05917
424.5155 33.58566
424.9976 35.08830
425.4797 36.38430
425.9618 37.36562
426.4439 38.33787
426.9261 39.22950
427.4082 40.16808
427.8903 41.32116
428.3724 42.63608
428.8545 43.86675
429.3366 44.79932
429.8188 45.44422
430.3009 46.11657
430.7830 46.58893
431.2651 47.36175
431.7472 48.79174
432.2293 50.46075
432.7115 51.84614
433.1936 52.75922
433.6757 53.46479
434.1578 54.41273
434.6399 55.69670
435.1220 56.88884
435.6042 57.99089
436.0863 58.96346
436.5684 59.73680
437.0505 60.35094
437.5326 60.91452
438.0147 61.44351
438.4969 61.99812
438.9790 62.84264
439.4611 64.12576
439.9432 65.31613
440.4253 66.12806
440.9074 66.76573
441.3896 67.42484
441.8717 68.14706
442.3538 68.88554
442.8359 69.57211
443.3180 70.22146
443.8001 70.98122
444.2823 71.94607
444.7644 72.91290
445.2465 73.69379
445.7286 74.30998
446.2107 74.81776
446.6928 75.08272
447.1750 75.34936
447.6571 75.93496
448.1392 76.80569
448.6213 77.61177
449.1034 78.16608
449.5855 78.53792
450.0677 78.90800
450.5498 79.24446
451.0319 79.62685
451.5140 80.06414
451.9961 80.44476
452.4782 80.73391
452.9604 80.89539
453.4425 80.85992
453.9246 80.56049
454.4067 80.00764
454.8888 79.32498
455.3709 78.55304
455.8531 77.65746
456.3352 76.70738
456.8173 75.68499
457.2994 74.52551
457.7815 73.19754
458.2636 71.76305
458.7458 70.36189
459.2279 69.09097
459.7100 67.66857
460.1921 65.94894
460.6742 64.26330
461.1564 62.85052
461.6385 61.68069
462.1206 60.54118
462.6027 59.23290
463.0848 57.79679
463.5670 56.53178
464.0491 55.58442
464.5312 54.62706
465.0133 53.49799
465.4954 52.35046
465.9775 51.34695
466.4597 50.52310
466.9418 49.70665
467.4239 48.67860
467.9060 47.47852
468.3881 46.43765
468.8702 45.69239
469.3524 45.02729
469.8345 44.19881
470.3166 43.27977
470.7987 42.49429
471.2808 41.87414
471.7629 41.38116
472.2451 41.06332
472.7272 40.88441
473.2093 40.66150
473.6914 40.33217
474.1735 39.90584
474.6556 39.34222
475.1378 38.55366
475.6199 37.94760
476.1020 37.64914
476.5841 37.47991
477.0662 37.36915
477.5483 37.27877
478.0305 37.07136
478.5126 36.61956
478.9947 35.95617
479.4768 35.40986
479.9589 35.07041
480.4410 34.73225
480.9232 34.33812
481.4053 33.95184
481.8874 33.62708
482.3695 33.38281
482.8516 33.22721
483.3337 33.21505
483.8159 33.38396
484.2980 33.31345
484.7801 32.83234
485.2622 32.29200
485.7443 31.73054
486.2264 31.21480
486.7086 30.85944
487.1907 30.73709
487.6728 30.69260
488.1549 30.49073
488.6370 30.11787
489.1191 29.77237
489.6013 29.51244
490.0834 29.28771
490.5655 29.04506
491.0476 28.78829
491.5297 28.55616
492.0118 28.42084
492.4940 28.29059
492.9761 28.04984
493.4582 27.69725
493.9403 27.26810
494.4224 26.76253
494.9045 26.20556
495.3867 25.64169
495.8688 24.98347
496.3509 24.51930
496.8330 24.49608
497.3151 24.59849
497.7972 24.51118
498.2794 24.18914
498.7615 23.69418
499.2436 23.03333
499.7257 22.23466
500.2078 21.79094
500.6899 22.23061
501.1721 22.38455
501.6542 21.82102
502.1363 21.00245
502.6184 20.45125
503.1005 20.29310
503.5826 20.25025
504.0648 19.96300
504.5469 19.39619
505.0290 18.93443
505.5111 18.67293
505.9932 18.40525
506.4753 18.00986
506.9575 17.56392
507.4396 17.21010
507.9217 17.02677
508.4038 16.86518
508.8859 16.50269
509.3680 15.95526
509.8502 15.51019
510.3323 15.25032
510.8144 15.08093
511.2965 15.01328
511.7787 15.00133
512.2607 14.73033
512.7429 13.88730
513.2250 12.94309
513.7071 12.29326
514.1892 11.89928
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