#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:01:03 +0300 (Thu, 24 May 2018) $
#$Revision: 870 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000354.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_1000354
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 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            R150103.rod
_rod_data_source.block           3500000
_rod_database.code               1000354
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
89.78320 0.0000000E+00
90.26532 15.14087
90.74744 1.936523
91.22955 13.92212
91.71167 44.20264
92.19379 69.22241
92.67590 89.78711
93.15802 101.1584
93.64014 94.87134
94.12225 76.46411
94.60437 60.19336
95.08649 49.14990
95.56860 41.70874
96.05072 37.87598
96.53284 40.25195
97.01495 43.70508
97.49707 40.13696
97.97919 29.63818
98.46130 24.87402
98.94342 30.29810
99.42554 45.12402
99.90765 61.26733
100.3898 78.94312
100.8719 97.59033
101.3540 116.2163
101.8361 134.5359
102.3182 154.1179
102.8004 176.3157
103.2825 202.0361
103.7646 225.7371
104.2467 245.2483
104.7288 263.8564
105.2109 289.7517
105.6931 327.4861
106.1752 366.1309
106.6573 400.9194
107.1394 425.2373
107.6215 457.0398
108.1036 501.7263
108.5858 556.0164
109.0679 601.5579
109.5500 632.1926
110.0321 659.3254
110.5142 688.8484
110.9963 723.1189
111.4785 757.3840
111.9606 792.9639
112.4427 829.7317
112.9248 860.7051
113.4069 882.8428
113.8890 900.0693
114.3712 915.7087
114.8533 929.7107
115.3354 942.8135
115.8175 956.2627
116.2996 970.5867
116.7817 980.8130
117.2639 981.7144
117.7460 978.5156
118.2281 977.8696
118.7102 991.3359
119.1923 1001.750
119.6744 996.8936
120.1566 972.9460
120.6387 945.5007
121.1208 921.5208
121.6029 900.9500
122.0850 884.0847
122.5671 872.6946
123.0493 864.1772
123.5314 856.4822
124.0135 850.0652
124.4956 842.0312
124.9777 829.1123
125.4598 811.9573
125.9420 793.4773
126.4241 774.1956
126.9062 754.9482
127.3883 737.5364
127.8704 722.9888
128.3525 709.4878
128.8347 694.1272
129.3168 677.0366
129.7989 660.1887
130.2810 644.3054
130.7631 629.5002
131.2452 616.2046
131.7274 605.2920
132.2095 596.4968
132.6916 586.6589
133.1737 575.5264
133.6558 564.1519
134.1379 551.8674
134.6201 538.8860
135.1022 530.1313
135.5843 528.6943
136.0664 533.0518
136.5485 533.0894
137.0306 528.4248
137.5128 521.7439
137.9949 516.6687
138.4770 515.0205
138.9591 513.5979
139.4412 511.3645
139.9233 508.5728
140.4055 507.4136
140.8876 508.6023
141.3697 510.7932
141.8518 510.4009
142.3339 503.8342
142.8160 498.0996
143.2982 496.7383
143.7803 501.1028
144.2624 509.7517
144.7445 524.0972
145.2266 542.4158
145.7087 560.2646
146.1909 579.1919
146.6730 597.7512
147.1551 616.2405
147.6372 641.9871
148.1193 651.9973
148.6014 640.7473
149.0836 613.5596
149.5657 586.2874
150.0478 552.5227
150.5299 524.4612
151.0120 507.2117
151.4941 511.7341
151.9763 514.2502
152.4584 513.5210
152.9405 510.0688
153.4226 506.6697
153.9047 506.8879
154.3868 504.9829
154.8690 497.8767
155.3511 481.3723
155.8332 463.5068
156.3153 446.6025
156.7974 430.1411
157.2795 409.4351
157.7617 380.4302
158.2438 348.6218
158.7259 317.9912
159.2080 288.5513
159.6901 261.3906
160.1722 237.4343
160.6544 216.5105
161.1365 196.0786
161.6186 173.8174
162.1007 152.4829
162.5828 133.9929
163.0649 119.5813
163.5471 107.8784
164.0292 98.98877
164.5113 92.88599
164.9934 87.08618
165.4755 80.48608
165.9576 73.37842
166.4398 66.27051
166.9219 59.03125
167.4040 51.88770
167.8861 45.11450
168.3682 38.69434
168.8503 32.46509
169.3325 25.08862
169.8146 17.94800
170.2967 13.36987
170.7788 14.34839
171.2609 17.23145
171.7430 19.32910
172.2252 20.59082
172.7073 19.98950
173.1894 14.88940
173.6715 7.126953
174.1536 1.066162
174.6357 0.4291990
175.1179 0.4416500
175.6000 1.243164
176.0821 1.821289
176.5642 2.056885
177.0463 1.806152
177.5284 1.135254
178.0106 0.2238770
178.4927 0.9177250
178.9748 2.234619
179.4569 3.599609
179.9390 5.060059
180.4211 6.411377
180.9033 7.562012
181.3854 8.479736
181.8675 8.981689
182.3496 8.446045
182.8317 7.432129
183.3138 7.805664
183.7960 10.26758
184.2781 12.66821
184.7602 11.03198
185.2423 5.850464
185.7244 1.195557
186.2065 0.2403560
186.6887 1.998047
187.1708 2.582031
187.6529 1.300171
188.1350 0.6683350
188.6171 1.241821
189.0992 0.4362790
189.5814 0.4962160
190.0635 0.7780760
190.5456 0.4985350
191.0277 8.2641996E-02
191.5098 1.234131
191.9919 2.219482
192.4741 0.8846440
192.9562 2.892822
193.4383 6.076416
193.9204 6.569092
194.4025 4.461060
194.8846 0.6955570
195.3668 5.844604
195.8489 12.62341
196.3310 12.21033
196.8131 3.682617
197.2952 5.005981
197.7773 8.099854
198.2595 5.404907
198.7416 3.156494
199.2237 2.191895
199.7058 2.023193
200.1879 1.117798
200.6700 0.7875980
201.1522 2.341797
201.6343 2.657837
202.1164 1.702881
202.5985 0.1643070
203.0806 3.220947
203.5627 6.959961
204.0449 9.707886
204.5270 11.38220
205.0091 12.40979
205.4912 12.80615
205.9733 12.35400
206.4554 12.76038
206.9376 14.67371
207.4197 17.45532
207.9018 18.59753
208.3839 17.61121
208.8660 16.20190
209.3481 15.59387
209.8303 16.00854
210.3124 16.09241
210.7945 15.54517
211.2766 14.54688
211.7587 14.11145
212.2408 14.81580
212.7230 14.83630
213.2051 12.67957
213.6872 7.557373
214.1693 2.908813
214.6514 1.217163
215.1335 4.526611
215.6157 5.250488
216.0978 2.225952
216.5799 1.348999
217.0620 3.595337
217.5441 4.538086
218.0262 3.960815
218.5084 1.015137
218.9905 3.527100
219.4726 5.484253
219.9547 3.701782
220.4368 1.392578
220.9189 0.6275630
221.4011 1.869995
221.8832 3.667847
222.3653 6.640381
222.8474 10.14490
223.3295 10.96960
223.8116 7.568848
224.2938 3.944580
224.7759 2.816406
225.2580 5.945679
225.7401 7.063721
226.2222 4.403564
226.7043 0.6473390
227.1865 1.821533
227.6686 3.530884
228.1507 8.817139
228.6328 9.760010
229.1149 3.400513
229.5970 0.2156980
230.0792 0.5020750
230.5613 4.411011
231.0434 7.057739
231.5255 8.198975
232.0076 8.245972
232.4897 7.070313
232.9719 2.615356
233.4540 2.413330
233.9361 8.922363
234.4182 19.74475
234.9003 26.47961
235.3824 27.39575
235.8646 26.63000
236.3467 25.66895
236.8288 22.64014
237.3109 23.78687
237.7930 31.27661
238.2751 42.70581
238.7573 50.34265
239.2394 51.92395
239.7215 52.95056
240.2036 56.09387
240.6857 62.78162
241.1678 68.26514
241.6500 72.06372
242.1321 74.57336
242.6142 76.82300
243.0963 77.43530
243.5784 80.35913
244.0605 87.66138
244.5427 102.3397
245.0248 113.1644
245.5069 118.8038
245.9890 121.3876
246.4711 125.3601
246.9532 131.7058
247.4354 137.7140
247.9175 142.1071
248.3996 144.0581
248.8817 147.5692
249.3638 153.5168
249.8459 160.6196
250.3281 166.2427
250.8102 169.1917
251.2923 172.4189
251.7744 177.1219
252.2565 183.5565
252.7386 191.3617
253.2208 201.6440
253.7029 212.3717
254.1850 220.8009
254.6671 226.2180
255.1492 229.8928
255.6313 232.0316
256.1135 232.4307
256.5956 235.1840
257.0777 240.7924
257.5598 247.9226
258.0419 255.0730
258.5240 262.4357
259.0062 269.2872
259.4883 275.5631
259.9704 281.1335
260.4525 284.8003
260.9346 285.3448
261.4167 285.2158
261.8989 287.6178
262.3810 293.7327
262.8631 299.5165
263.3452 303.9514
263.8273 307.2083
264.3094 310.5894
264.7916 313.9768
265.2737 317.6165
265.7558 322.2463
266.2379 328.5193
266.7200 334.1270
267.2021 338.3367
267.6843 341.2744
268.1664 345.4373
268.6485 351.6648
269.1306 357.4558
269.6127 359.6316
270.0948 356.6060
270.5770 356.5664
271.0591 361.3406
271.5412 370.3223
272.0233 380.4595
272.5054 391.8472
272.9875 402.8621
273.4697 411.9087
273.9518 418.5811
274.4339 426.3335
274.9160 435.6934
275.3981 446.2939
275.8802 457.7310
276.3624 470.3672
276.8445 481.9949
277.3266 489.8601
277.8087 493.4338
278.2908 501.5334
278.7729 515.8689
279.2551 533.9858
279.7372 550.3413
280.2193 564.9536
280.7014 578.1340
281.1835 589.4451
281.6656 598.9180
282.1478 609.8340
282.6299 622.4336
283.1120 636.3447
283.5941 650.7390
284.0762 665.6250
284.5583 681.8542
285.0405 700.3000
285.5226 720.8354
286.0047 742.0205
286.4868 764.0647
286.9689 785.8965
287.4510 805.4998
287.9332 823.0374
288.4153 841.6938
288.8974 862.3052
289.3795 884.7654
289.8616 908.3298
290.3438 933.0676
290.8259 958.3320
291.3080 985.3218
291.7901 1012.978
292.2722 1036.056
292.7543 1049.974
293.2365 1059.196
293.7186 1074.723
294.2007 1096.502
294.6828 1119.505
295.1649 1138.959
295.6470 1155.779
296.1292 1173.994
296.6113 1195.774
297.0934 1217.908
297.5755 1235.069
298.0576 1247.637
298.5397 1258.854
299.0219 1271.890
299.5040 1285.462
299.9861 1296.439
300.4682 1303.753
300.9503 1309.330
301.4324 1314.281
301.9146 1319.102
302.3967 1326.031
302.8788 1338.260
303.3609 1352.899
303.8430 1364.974
304.3251 1372.997
304.8073 1381.500
305.2894 1395.418
305.7715 1413.135
306.2536 1431.141
306.7357 1448.185
307.2178 1464.108
307.7000 1477.617
308.1821 1488.207
308.6642 1499.911
309.1463 1515.311
309.6284 1533.697
310.1105 1554.268
310.5927 1579.844
311.0748 1604.859
311.5569 1623.807
312.0390 1636.696
312.5211 1652.259
313.0032 1678.593
313.4854 1709.261
313.9675 1737.085
314.4496 1758.342
314.9317 1777.453
315.4138 1796.279
315.8959 1814.794
316.3781 1833.197
316.8602 1852.099
317.3423 1870.508
317.8244 1887.939
318.3065 1906.908
318.7886 1921.126
319.2708 1926.354
319.7529 1924.850
320.2350 1922.961
320.7171 1926.337
321.1992 1926.869
321.6813 1920.593
322.1635 1906.379
322.6456 1886.680
323.1277 1859.861
323.6098 1828.117
324.0919 1795.007
324.5740 1765.103
325.0562 1730.588
325.5383 1689.052
326.0204 1639.874
326.5025 1585.892
326.9846 1520.815
327.4667 1453.792
327.9489 1393.864
328.4310 1355.300
328.9131 1308.091
329.3952 1244.574
329.8773 1164.099
330.3594 1086.857
330.8416 1013.412
331.3237 943.8699
331.8058 878.5503
332.2879 817.8452
332.7700 759.9397
333.2521 703.4192
333.7343 648.9375
334.2164 599.3042
334.6985 555.8071
335.1806 515.6746
335.6627 477.5017
336.1448 441.4922
336.6270 408.6863
337.1091 379.9971
337.5912 354.1157
338.0733 327.1592
338.5554 297.7561
339.0375 272.2654
339.5197 254.2046
340.0018 244.0820
340.4839 232.9744
340.9660 220.8970
341.4481 208.7343
341.9302 197.8403
342.4124 188.2454
342.8945 179.3357
343.3766 170.6200
343.8587 161.9794
344.3408 153.6177
344.8229 145.7296
345.3051 138.3083
345.7872 130.8406
346.2693 123.6162
346.7514 118.4611
347.2335 116.6195
347.7156 116.2419
348.1978 113.0586
348.6799 107.0985
349.1620 101.1793
349.6441 98.32410
350.1262 97.54321
350.6083 95.65735
351.0905 91.71619
351.5726 87.75476
352.0547 86.66870
352.5368 87.57581
353.0189 88.02100
353.5010 86.56067
353.9832 84.33508
354.4653 82.25598
354.9474 80.27502
355.4295 79.24487
355.9116 80.60095
356.3937 82.61414
356.8759 83.27710
357.3580 81.65186
357.8401 79.53381
358.3222 77.41016
358.8043 74.94507
359.2864 73.06885
359.7686 74.10669
360.2507 75.42310
360.7328 74.47327
361.2149 69.26453
361.6970 63.89246
362.1791 59.23303
362.6613 55.56580
363.1434 53.50916
363.6255 55.22144
364.1076 56.98352
364.5897 57.14929
365.0718 55.40698
365.5540 52.53394
366.0361 47.28064
366.5182 41.34460
367.0003 36.77673
367.4824 34.50269
367.9645 32.93762
368.4467 32.22009
368.9288 32.45398
369.4109 31.69348
369.8930 29.38428
370.3751 26.57385
370.8572 23.93274
371.3394 21.46106
371.8215 19.23181
372.3036 17.10901
372.7857 15.23621
373.2678 14.19946
373.7499 14.42749
374.2321 14.65723
374.7142 14.00281
375.1963 11.82080
375.6784 11.69409
376.1605 14.53064
376.6426 18.22144
377.1248 18.91577
377.6069 15.93481
378.0890 14.17615
378.5711 16.26843
379.0532 21.29321
379.5353 21.83105
380.0175 17.25989
380.4996 11.39319
380.9817 7.570557
381.4638 5.659180
381.9459 4.543457
382.4280 4.245728
382.9102 4.298706
383.3923 3.470215
383.8744 1.884155
384.3565 0.9849850
384.8386 3.077515
385.3207 6.289917
385.8029 6.080688
386.2850 1.445435
386.7671 3.609985
387.2492 4.380127
387.7313 2.405273
388.2134 1.189819
388.6956 3.165771
389.1777 6.050781
389.6598 7.662354
390.1419 8.024902
390.6240 8.471924
391.1061 10.21704
391.5883 12.26355
392.0704 13.48157
392.5525 12.50317
393.0346 12.05664
393.5167 13.96680
393.9988 17.43323
394.4810 20.22888
394.9631 21.94885
395.4452 22.51843
395.9273 21.82715
396.4094 19.70129
396.8915 16.83618
397.3737 12.28687
397.8558 7.441162
398.3379 4.005493
398.8200 2.793579
399.3021 2.404663
399.7842 3.393433
400.2664 5.770264
400.7485 5.819824
401.2306 1.762329
401.7127 2.810059
402.1948 5.640015
402.6769 6.194336
403.1591 6.078369
403.6412 5.283447
404.1233 3.897217
404.6054 1.785400
405.0875 1.750732
405.5696 3.875488
406.0518 2.372314
406.5339 2.974854
407.0160 4.155029
407.4981 0.2570800
407.9802 5.192627
408.4623 8.318604
408.9445 9.126953
409.4266 8.885986
409.9087 7.387207
410.3908 5.445557
410.8729 5.352539
411.3550 7.027832
411.8372 8.738770
412.3193 10.22046
412.8014 10.73071
413.2835 7.616943
413.7656 0.4614260
414.2477 8.255371
414.7299 8.147705
415.2120 3.140869
415.6941 0.4282230
416.1762 6.060547
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1301.825 0.0000000E+00
