#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:03:44 +0300 (Thu, 26 Apr 2018) $
#$Revision: 642 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000176.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_1000176
loop_
_publ_author_name
'Giester, G.'
'Mikenda, W.'
'Pertlik, F.'
_publ_section_title
;
 Kleinite from Terlingua, Brewster County, Texas: Investigations by single
 crystal X-ray diffraction, and vibrational spectroscopy Locality:
 Terlingua, Brewster County, Texas, USA
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              49
_journal_page_last               56
_journal_volume                  1996
_journal_year                    1996
_chemical_compound_source        R150103
_chemical_formula_sum            'Cl H20 Hg4 N2 O S'
_chemical_name_mineral           Kleinite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.762
_cell_length_b                   6.762
_cell_length_c                   11.068
_cell_volume                     438.278
_exptl_crystal_density_diffrn    7.078
_cod_original_formula_sum        'Hg4 N2 S Cl O H20'
_cod_database_code               9009393
_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            R150103.rod
_rod_data_source.block           3500000
_rod_database.code               1000176
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 9009393 COD http://www.crystallography.net/cod/9009393.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
93.97052 0.0000000E+00
94.45264 19.34814
94.93475 19.86670
95.41687 19.51074
95.89898 22.72461
96.38110 27.63232
96.86321 31.72363
97.34533 29.26221
97.82745 9.458496
98.30956 0.2138670
98.79168 1.084961
99.27380 10.85986
99.75591 26.12793
100.2380 46.83398
100.7201 75.46045
101.2023 113.3887
101.6844 161.0020
102.1665 213.6128
102.6486 273.4707
103.1307 336.0645
103.6128 398.5913
104.0950 461.9429
104.5771 520.2417
105.0592 564.2358
105.5413 599.1504
106.0234 632.1392
106.5055 665.4038
106.9877 698.6489
107.4698 730.8701
107.9519 756.3931
108.4340 787.6631
108.9161 830.6899
109.3982 883.4990
109.8804 940.5669
110.3625 998.4756
110.8446 1058.833
111.3267 1112.346
111.8088 1157.402
112.2909 1197.128
112.7731 1234.724
113.2552 1270.621
113.7373 1299.454
114.2194 1313.816
114.7015 1304.907
115.1836 1294.380
115.6658 1285.042
116.1479 1272.830
116.6300 1252.919
117.1121 1223.192
117.5942 1187.088
118.0763 1152.323
118.5584 1119.797
119.0406 1086.152
119.5227 1053.055
120.0048 1017.941
120.4869 972.8628
120.9690 910.3247
121.4511 838.9922
121.9333 776.5459
122.4154 726.5513
122.8975 682.2607
123.3796 636.7251
123.8617 588.3628
124.3438 545.9268
124.8260 515.9336
125.3081 490.0049
125.7902 465.7178
126.2723 447.9453
126.7544 438.7422
127.2365 436.8174
127.7187 441.7183
128.2008 443.3770
128.6829 442.0293
129.1650 437.6650
129.6471 427.4634
130.1292 404.8677
130.6114 368.2300
131.0935 332.8936
131.5756 298.0664
132.0577 272.4033
132.5398 259.5430
133.0219 255.6494
133.5041 254.6895
133.9862 252.7065
134.4683 251.3506
134.9504 249.0112
135.4325 244.8540
135.9146 240.8784
136.3968 237.4116
136.8789 234.1689
137.3610 230.2466
137.8431 224.8296
138.3252 217.3345
138.8073 210.4048
139.2895 205.3823
139.7716 200.5527
140.2537 193.6904
140.7358 184.0093
141.2179 173.3237
141.7000 164.3511
142.1821 156.8418
142.6643 150.0454
143.1464 142.8779
143.6285 136.0854
144.1106 132.2695
144.5927 132.1597
145.0748 135.5293
145.5570 141.5703
146.0391 150.3501
146.5212 161.3149
147.0033 176.8662
147.4854 198.2607
147.9675 211.0864
148.4497 210.5244
148.9318 201.2632
149.4139 183.1699
149.8960 156.7559
150.3781 125.4590
150.8602 93.56055
151.3424 57.71631
151.8245 34.54639
152.3066 20.72510
152.7887 12.00879
153.2708 5.732422
153.7529 0.8896480
154.2351 3.112793
154.7172 7.770020
155.1993 17.92480
155.6814 22.37744
156.1635 16.06348
156.6456 5.224121
157.1278 3.281738
157.6099 6.113770
158.0920 3.813965
158.5741 1.756836
159.0562 12.86523
159.5383 24.25342
160.0205 36.74756
160.5026 48.74463
160.9847 56.41846
161.4668 56.93262
161.9489 51.42969
162.4310 46.12109
162.9131 39.45410
163.3953 34.31543
163.8774 33.99902
164.3595 37.91309
164.8416 40.04102
165.3237 36.66650
165.8058 28.56055
166.2880 17.98975
166.7701 1.598633
167.2522 14.37061
167.7343 22.49219
168.2164 21.81348
168.6985 17.74072
169.1807 10.79395
169.6628 2.997559
170.1449 3.270508
170.6270 7.158691
171.1091 8.892578
171.5912 8.728760
172.0734 5.886230
172.5555 2.410889
173.0376 1.725342
173.5197 5.680908
174.0018 7.721191
174.4839 5.716797
174.9661 1.125244
175.4482 3.363770
175.9303 21.66187
176.4124 36.72437
176.8945 41.07104
177.3766 38.71143
177.8588 36.98901
178.3409 41.31616
178.8230 51.74927
179.3051 61.66211
179.7872 72.69409
180.2693 81.61157
180.7515 86.05859
181.2336 87.25220
181.7157 88.38892
182.1978 92.36987
182.6799 99.70288
183.1620 104.4409
183.6441 104.6216
184.1263 104.5295
184.6084 106.6492
185.0905 110.7356
185.5726 114.4211
186.0547 115.0598
186.5368 112.0049
187.0190 113.3267
187.5011 123.9714
187.9832 135.3845
188.4653 140.3706
188.9474 138.3743
189.4296 135.3489
189.9117 137.6465
190.3938 145.1509
190.8759 150.2942
191.3580 150.7166
191.8401 149.1658
192.3223 148.4607
192.8044 148.8960
193.2865 150.2988
193.7686 152.7520
194.2507 156.0557
194.7328 160.0203
195.2150 165.6177
195.6971 171.6555
196.1792 175.8157
196.6613 177.7786
197.1434 178.0142
197.6255 176.1313
198.1077 172.7939
198.5898 169.8149
199.0719 167.7122
199.5540 166.6042
200.0361 167.4065
200.5182 172.1995
201.0004 175.9619
201.4825 175.5474
201.9646 172.1042
202.4467 168.4536
202.9288 166.1602
203.4109 165.2458
203.8930 166.0454
204.3752 170.6143
204.8573 174.9404
205.3394 177.5732
205.8215 178.7368
206.3036 179.3071
206.7857 180.3894
207.2679 182.1375
207.7500 180.7014
208.2321 170.4944
208.7142 161.8894
209.1963 159.5491
209.6784 161.9077
210.1606 164.2412
210.6427 162.2288
211.1248 155.3000
211.6069 149.4241
212.0890 143.9724
212.5711 139.9541
213.0533 138.5081
213.5354 139.1880
214.0175 140.2466
214.4996 139.6067
214.9817 136.5410
215.4638 135.3799
215.9460 136.8640
216.4281 138.4238
216.9102 139.3574
217.3923 139.1790
217.8744 136.5571
218.3565 129.9629
218.8387 119.0828
219.3208 110.6787
219.8029 108.3599
220.2850 105.9495
220.7671 98.91650
221.2492 87.45361
221.7314 75.59839
222.2135 66.69678
222.6956 61.20923
223.1777 56.29272
223.6598 53.10474
224.1419 50.31372
224.6240 46.17065
225.1062 40.59473
225.5883 36.77295
226.0704 38.28540
226.5525 44.39941
227.0346 48.64014
227.5167 50.37915
227.9989 50.05273
228.4810 47.24756
228.9631 41.98901
229.4452 37.59106
229.9273 37.98950
230.4094 41.26685
230.8916 41.96729
231.3737 36.26855
231.8558 29.02490
232.3379 26.47656
232.8200 29.24536
233.3021 31.40405
233.7843 27.19995
234.2664 20.23413
234.7485 16.57080
235.2306 18.59985
235.7127 23.75391
236.1948 28.90747
236.6770 34.13452
237.1591 39.42456
237.6412 46.47168
238.1233 53.10010
238.6054 56.23560
239.0875 53.69263
239.5697 49.01489
240.0518 47.31470
240.5339 48.41943
241.0160 53.31055
241.4981 68.01343
241.9802 84.15894
242.4624 92.89087
242.9445 90.20215
243.4266 81.94775
243.9087 77.92407
244.3908 79.16431
244.8729 81.91309
245.3550 85.18213
245.8372 89.34937
246.3193 95.21362
246.8014 103.1362
247.2835 111.5208
247.7656 117.6982
248.2477 120.9390
248.7299 123.5771
249.2120 125.8347
249.6941 127.8137
250.1762 129.2744
250.6583 130.2097
251.1404 131.4116
251.6226 134.4834
252.1047 140.7327
252.5868 145.8979
253.0689 148.7969
253.5510 151.2246
254.0331 155.0579
254.5153 160.5278
254.9974 165.6921
255.4795 166.9307
255.9616 160.3145
256.4437 158.4880
256.9258 165.9424
257.4080 174.2996
257.8901 178.0488
258.3722 176.2610
258.8543 171.7151
259.3364 167.7949
259.8185 163.7451
260.3007 162.5017
260.7828 166.5027
261.2649 170.8286
261.7470 171.7722
262.2291 169.3760
262.7112 166.8528
263.1934 168.1331
263.6755 174.8994
264.1576 179.2742
264.6397 180.9275
265.1218 180.9875
265.6039 178.9683
266.0861 175.4951
266.5682 172.5137
267.0503 171.8806
267.5324 173.7388
268.0145 177.6963
268.4966 187.2095
268.9788 195.2437
269.4609 196.7942
269.9430 193.2200
270.4251 190.0322
270.9072 191.8115
271.3893 198.7439
271.8715 205.4739
272.3536 213.7639
272.8357 220.1875
273.3178 221.7942
273.7999 220.1084
274.2820 219.1409
274.7642 221.5520
275.2463 227.1521
275.7284 233.7354
276.2105 242.6128
276.6926 250.8040
277.1747 257.3545
277.6568 262.5212
278.1389 266.5469
278.6211 269.2490
279.1032 271.2896
279.5853 275.8335
280.0674 283.2922
280.5495 292.2278
281.0316 304.2883
281.5138 317.3772
281.9959 327.0693
282.4780 330.9531
282.9601 331.9729
283.4422 337.8740
283.9243 350.6609
284.4065 363.7554
284.8886 374.9373
285.3707 385.8352
285.8528 399.2705
286.3349 416.4011
286.8170 435.0020
287.2992 450.9641
287.7813 462.4932
288.2634 477.3782
288.7455 499.1506
289.2276 523.9219
289.7097 546.5737
290.1919 565.8811
290.6740 584.6135
291.1561 606.9666
291.6382 633.6328
292.1203 657.6301
292.6024 676.9897
293.0846 694.0972
293.5667 710.0000
294.0488 725.0024
294.5309 742.2385
295.0130 766.0017
295.4951 796.2961
295.9773 821.7656
296.4594 839.7732
296.9415 854.4150
297.4236 867.8555
297.9057 880.3796
298.3878 893.4451
298.8700 908.3408
299.3521 924.6638
299.8342 939.8481
300.3163 955.2451
300.7984 968.2102
301.2805 976.6504
301.7627 981.1069
302.2448 983.8940
302.7269 985.3149
303.2090 986.6042
303.6911 991.0996
304.1732 998.9241
304.6554 1009.276
305.1375 1023.627
305.6196 1040.441
306.1017 1055.304
306.5838 1065.922
307.0659 1075.067
307.5481 1088.610
308.0302 1107.793
308.5123 1125.788
308.9944 1139.643
309.4765 1151.081
309.9586 1162.260
310.4408 1173.306
310.9229 1185.855
311.4050 1202.867
311.8871 1224.435
312.3692 1245.512
312.8513 1264.243
313.3335 1282.409
313.8156 1301.697
314.2977 1322.242
314.7798 1345.195
315.2619 1373.596
315.7440 1406.781
316.2262 1434.455
316.7083 1450.396
317.1904 1464.410
317.6725 1486.560
318.1546 1516.497
318.6367 1543.215
319.1188 1557.979
319.6010 1562.809
320.0831 1571.375
320.5652 1589.312
321.0473 1606.037
321.5294 1616.831
322.0115 1621.835
322.4937 1621.367
322.9758 1614.929
323.4579 1603.803
323.9400 1592.135
324.4221 1582.820
324.9042 1567.938
325.3864 1543.979
325.8685 1511.975
326.3506 1473.833
326.8327 1430.010
327.3148 1382.417
327.7969 1332.742
328.2791 1280.502
328.7612 1226.056
329.2433 1170.767
329.7254 1114.139
330.2075 1054.235
330.6896 990.4995
331.1718 926.9111
331.6539 867.2314
332.1360 811.8872
332.6181 756.3672
333.1002 698.8462
333.5823 642.2939
334.0645 588.0876
334.5466 537.1094
335.0287 490.0015
335.5108 447.6064
335.9929 409.3010
336.4750 372.4766
336.9572 335.8767
337.4393 302.2468
337.9214 272.7593
338.4035 246.2393
338.8856 221.2468
339.3677 197.2800
339.8499 174.7268
340.3320 154.7209
340.8141 137.2654
341.2962 123.1433
341.7783 113.6753
342.2604 106.0315
342.7426 97.15649
343.2247 86.55054
343.7068 75.76782
344.1889 66.40576
344.6710 58.45605
345.1531 50.63721
345.6353 41.13525
346.1174 33.56836
346.5995 32.16235
347.0816 36.41138
347.5637 40.98462
348.0458 41.27563
348.5280 37.19214
349.0101 33.01123
349.4922 29.10889
349.9743 25.07837
350.4564 18.98315
350.9385 12.08789
351.4207 7.851563
351.9028 8.639648
352.3849 13.57007
352.8670 18.28491
353.3491 25.44409
353.8312 28.76904
354.3134 24.16235
354.7955 16.68506
355.2776 12.89526
355.7597 15.00537
356.2418 19.11157
356.7239 18.09375
357.2061 6.666016
357.6882 0.9562990
358.1703 5.756836
358.6524 12.84131
359.1345 16.70825
359.6166 16.30859
360.0987 13.09326
360.5808 8.047607
361.0630 0.5839840
361.5451 2.660156
362.0272 1.323242
362.5093 5.907715
362.9914 10.93677
363.4735 14.92480
363.9557 14.98022
364.4378 8.972168
364.9199 1.133789
365.4020 6.905273
365.8841 5.171143
366.3662 3.077637
366.8484 1.978271
367.3305 0.6750490
367.8126 3.177246
368.2947 10.00317
368.7768 16.29370
369.2589 15.65796
369.7411 4.189453
370.2232 3.529053
370.7053 4.997803
371.1874 4.601563
371.6695 4.031250
372.1516 3.668701
372.6338 3.566650
373.1159 3.698730
373.5980 4.072754
374.0801 5.147217
374.5622 7.423584
375.0443 9.865234
375.5265 13.71997
376.0086 17.19385
376.4907 16.98779
376.9728 10.77759
377.4549 1.771240
377.9370 2.628662
378.4192 0.8859860
378.9013 1.147461
379.3834 1.859619
379.8655 2.229492
380.3476 2.796387
380.8297 3.677490
381.3119 5.220947
381.7940 8.789307
382.2761 14.29395
382.7582 16.40674
383.2403 11.56055
383.7224 6.541992
384.2046 7.400391
384.6867 12.32715
385.1688 14.76685
385.6509 7.778809
386.1330 3.574707
386.6151 6.925781
387.0973 0.3566890
387.5794 7.400635
388.0615 12.22070
388.5436 14.95117
389.0257 16.62598
389.5078 17.64819
389.9900 17.30518
390.4721 13.92017
390.9542 8.011230
391.4363 3.874268
391.9184 3.856445
392.4005 5.048096
392.8827 2.600830
393.3648 3.947021
393.8469 8.225098
394.3290 4.992676
394.8111 1.146484
395.2932 2.114990
395.7754 3.618652
396.2575 10.40820
396.7396 14.17773
397.2217 14.66479
397.7038 11.88306
398.1859 0.8715820
398.6681 9.106689
399.1501 10.54614
399.6323 5.419434
400.1144 1.496826
400.5965 3.108887
401.0786 7.723389
401.5607 7.678955
402.0428 0.2014160
402.5250 6.213379
403.0071 9.357422
403.4892 11.00781
403.9713 13.68286
404.4534 17.80444
404.9355 21.06738
405.4177 20.60449
405.8998 15.60938
406.3819 10.64331
406.8640 3.398438
407.3461 1.648926
407.8282 0.8659670
408.3104 4.002686
408.7925 8.344727
409.2746 9.195557
409.7567 7.522949
410.2388 7.796631
410.7209 11.69678
411.2031 15.51929
411.6852 19.65015
412.1673 23.19971
412.6494 24.69287
413.1315 24.02856
413.6136 23.35571
414.0958 26.78882
414.5779 37.27539
415.0600 39.96875
415.5421 25.13232
416.0242 11.39648
416.5063 6.408447
416.9885 8.442871
417.4706 12.03613
417.9527 13.57129
418.4348 14.22534
418.9169 18.53052
419.3990 28.53369
419.8812 37.61621
420.3633 43.79785
420.8454 48.09741
421.3275 51.11572
421.8096 52.96680
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