#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:50:40 +0300 (Thu, 24 May 2018) $
#$Revision: 822 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000311.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_1000311
loop_
_publ_author_name
'Ertl, A.'
'Dyar, M. D.'
'Hughes, J. M.'
'Brandstatter, F.'
'Gunter, M. E.'
'Prem, M.'
'Peterson, R. C.'
_publ_section_title
;
 Pertlikite, a new tetragonal Mg-rich member of the voltaite group from
 Madeni Zakh, Iran Locality: Madeni Zakh, Iran
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              661
_journal_page_last               669
_journal_paper_doi               10.3749/canmin.46.3.661
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        R110209
_chemical_formula_sum            'Al Fe4.47 H84 K2 Mg3.53 O66.252 S12'
_chemical_name_mineral           Pertlikite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   19.2080
_cell_length_b                   19.2080
_cell_length_c                   27.2158
_cell_volume                     10041.195
_exptl_crystal_density_diffrn    2.606
_cod_original_cell_volume        10041.194
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'S12 Fe4.47 Mg3.53 Al K2 O66.252 H84'
_cod_database_code               9010669
_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            R110209.rod
_rod_data_source.block           3500000
_rod_database.code               1000311
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 9010669 COD http://www.crystallography.net/cod/9010669.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
184.5049 0.0000000E+00
184.9871 4.374756
185.4692 0.7414550
185.9513 0.7529910
186.4334 0.3977660
186.9155 1.019287
187.3976 3.130249
187.8798 5.201904
188.3619 7.147095
188.8440 8.835327
189.3261 9.593750
189.8082 9.531982
190.2903 10.00378
190.7725 12.03467
191.2546 15.36426
191.7367 18.11206
192.2188 20.15845
192.7009 21.74500
193.1830 22.76147
193.6652 23.16992
194.1473 24.35986
194.6294 27.62964
195.1115 32.74158
195.5936 36.61304
196.0757 38.84131
196.5579 40.15723
197.0400 41.78406
197.5221 43.70288
198.0042 46.03271
198.4863 49.07324
198.9684 52.81494
199.4506 56.45044
199.9327 60.07263
200.4148 63.31677
200.8969 64.98352
201.3790 64.80701
201.8611 64.70667
202.3433 66.07898
202.8254 69.11584
203.3075 71.37024
203.7896 72.57019
204.2717 72.92786
204.7538 72.77368
205.2360 71.93445
205.7181 71.14355
206.2002 71.02380
206.6823 71.77710
207.1644 71.71680
207.6465 70.52356
208.1287 68.50647
208.6108 66.53699
209.0929 64.55542
209.5750 62.74719
210.0571 61.25781
210.5392 60.13879
211.0214 59.10376
211.5035 58.18323
211.9856 57.33276
212.4677 56.34338
212.9498 55.11682
213.4319 54.03760
213.9140 53.44861
214.3962 53.62292
214.8783 53.36157
215.3604 52.31519
215.8425 50.80664
216.3246 50.32263
216.8067 51.60840
217.2889 52.48352
217.7710 51.26001
218.2531 46.74158
218.7352 43.63672
219.2173 42.52429
219.6994 43.09180
220.1816 43.92297
220.6637 45.11633
221.1458 46.39478
221.6279 47.61853
222.1100 48.94214
222.5921 49.81787
223.0743 50.18787
223.5564 50.09070
224.0385 49.68835
224.5206 48.76160
225.0027 47.90320
225.4848 47.57007
225.9670 48.16345
226.4491 48.34485
226.9312 47.82947
227.4133 46.83081
227.8954 46.32239
228.3775 46.19653
228.8597 46.69946
229.3418 48.16675
229.8239 51.39563
230.3060 53.67712
230.7881 54.58386
231.2702 54.33459
231.7524 53.78821
232.2345 52.29004
232.7166 51.34155
233.1987 51.92590
233.6808 54.78394
234.1629 57.46375
234.6451 59.85620
235.1272 61.94910
235.6093 63.73657
236.0914 64.92651
236.5735 66.21094
237.0556 67.99731
237.5378 70.51416
238.0199 73.13171
238.5020 76.05762
238.9841 79.11963
239.4662 81.28296
239.9483 81.65588
240.4305 82.43518
240.9126 84.88403
241.3947 89.77502
241.8768 94.69189
242.3589 98.96289
242.8410 103.1418
243.3232 107.9398
243.8053 113.9265
244.2874 119.8546
244.7695 124.8248
245.2516 127.8422
245.7337 132.1716
246.2159 138.3931
246.6980 145.9127
247.1801 152.5964
247.6622 157.6366
248.1443 163.1160
248.6264 170.1045
249.1086 179.6002
249.5907 188.2284
250.0728 195.4374
250.5549 201.8998
251.0370 209.4948
251.5191 218.9395
252.0013 228.4536
252.4834 237.2726
252.9655 244.7169
253.4476 253.0594
253.9297 262.4738
254.4118 272.7107
254.8940 283.6116
255.3761 295.8094
255.8582 307.5959
256.3403 317.9410
256.8224 326.0083
257.3046 335.2908
257.7867 346.1641
258.2688 357.8583
258.7509 368.9366
259.2330 379.3251
259.7151 388.9283
260.1973 397.6649
260.6794 405.1915
261.1615 412.5892
261.6436 419.8394
262.1257 426.9126
262.6078 433.9196
263.0900 441.1910
263.5721 447.3821
264.0542 451.7297
264.5363 454.0312
265.0184 456.6165
265.5005 459.9597
265.9827 463.3595
266.4648 465.8635
266.9469 467.4154
267.4290 467.9408
267.9111 467.3997
268.3932 465.7574
268.8754 463.6333
269.3575 461.0994
269.8396 457.6810
270.3217 452.7520
270.8038 446.1665
271.2859 438.7715
271.7681 430.2666
272.2502 420.7733
272.7323 412.2073
273.2144 405.3088
273.6965 398.2681
274.1786 388.8260
274.6608 376.3944
275.1429 363.9705
275.6250 352.1770
276.1071 341.0723
276.5892 330.5923
277.0714 321.1678
277.5535 311.5880
278.0356 300.4490
278.5177 287.5381
278.9998 275.2007
279.4819 264.0177
279.9641 253.7010
280.4462 243.6678
280.9283 234.0129
281.4104 224.0763
281.8925 212.7368
282.3746 199.9655
282.8568 188.4941
283.3389 178.9498
283.8210 170.8956
284.3031 163.3893
284.7852 156.5248
285.2673 149.5211
285.7495 141.4520
286.2316 132.4678
286.7137 124.3021
287.1958 117.2720
287.6779 111.0436
288.1600 104.7775
288.6422 98.43689
289.1243 92.81677
289.6064 88.93604
290.0885 86.39087
290.5706 83.23352
291.0527 79.27014
291.5349 75.02002
292.0170 71.27893
292.4991 68.02563
292.9812 64.87488
293.4633 61.49426
293.9454 58.10730
294.4276 55.31409
294.9097 53.17810
295.3918 51.43689
295.8739 50.07056
296.3560 48.94153
296.8381 47.40259
297.3203 45.00037
297.8024 42.06335
298.2845 38.99927
298.7666 35.76123
299.2487 33.09595
299.7308 32.27527
300.2130 32.64807
300.6951 32.30151
301.1772 29.68665
301.6593 26.42981
302.1414 24.85107
302.6235 24.95935
303.1057 25.75610
303.5878 26.94971
304.0699 28.13318
304.5520 28.49280
305.0341 27.65393
305.5162 26.06531
305.9984 23.70935
306.4805 20.77844
306.9626 18.44446
307.4447 18.08130
307.9268 18.59045
308.4089 18.49023
308.8911 17.08228
309.3732 15.51660
309.8553 15.02954
310.3374 15.25562
310.8195 14.91895
311.3016 12.46741
311.7838 9.552856
312.2659 7.714478
312.7480 7.582764
313.2301 7.748047
313.7122 7.494019
314.1943 6.922852
314.6765 6.248657
315.1586 5.220947
315.6407 4.367798
316.1228 4.091431
316.6049 4.555908
317.0870 5.126831
317.5692 6.256226
318.0513 7.164307
318.5334 6.740845
319.0155 2.958862
319.4976 0.7907710
319.9797 3.026855
320.4619 3.577515
320.9440 3.554810
321.4261 2.473633
321.9082 1.342529
322.3903 1.128784
322.8724 3.454834
323.3546 5.321777
323.8367 5.604126
324.3188 4.366211
324.8009 3.714478
325.2830 4.700806
325.7651 5.928589
326.2473 6.483276
326.7294 4.915283
327.2115 4.191895
327.6936 5.634155
328.1757 8.487549
328.6578 9.109253
329.1400 4.481689
329.6221 5.5663999E-02
330.1042 1.803955
330.5863 1.181274
331.0684 2.947998
331.5505 3.113281
332.0327 2.153809
332.5148 1.092407
332.9969 9.3383998E-02
333.4790 1.261841
333.9611 2.285156
334.4432 2.969360
334.9254 4.132568
335.4075 5.921631
335.8896 7.969360
336.3717 9.939941
336.8538 12.19519
337.3359 13.33936
337.8180 12.59229
338.3001 10.00696
338.7823 8.542358
339.2644 8.573486
339.7465 9.066284
340.2286 9.031738
340.7107 8.407959
341.1928 7.746826
341.6750 7.030273
342.1571 6.432495
342.6392 7.048462
343.1213 9.262939
343.6034 10.77905
344.0855 9.205078
344.5677 4.731567
345.0498 1.853638
345.5319 1.376587
346.0140 2.317749
346.4961 3.267822
346.9782 4.192261
347.4604 4.283569
347.9425 2.051147
348.4246 1.557617
348.9067 2.585205
349.3888 0.4353030
349.8709 2.356323
350.3531 2.677368
350.8352 1.003906
351.3173 0.8863530
351.7994 2.763428
352.2815 4.228149
352.7636 4.415161
353.2458 3.339600
353.7279 1.967896
354.2100 0.9187010
354.6921 0.1794430
355.1742 0.2762450
355.6563 0.4547120
356.1385 0.3435060
356.6206 0.5069580
357.1027 1.852295
357.5848 2.459961
358.0669 0.5634770
358.5490 1.910034
359.0312 3.054565
359.5133 2.154297
359.9954 0.7470700
360.4775 0.7575680
360.9596 2.102295
361.4417 2.736816
361.9239 1.610596
362.4060 0.3338620
362.8881 0.1406250
363.3702 0.4245610
363.8523 0.9871830
364.3344 1.448975
364.8166 1.641479
365.2987 1.365723
365.7808 0.1585690
366.2629 1.092285
366.7450 2.205688
367.2271 3.170898
367.7093 3.960083
368.1914 4.350220
368.6735 4.680420
369.1556 5.169067
369.6377 5.200684
370.1198 6.141602
370.6020 8.885742
371.0841 12.67615
371.5662 14.71777
372.0483 13.58752
372.5304 12.37646
373.0125 12.45654
373.4947 14.50781
373.9768 15.78955
374.4589 15.87219
374.9410 15.54529
375.4231 16.07153
375.9052 17.65186
376.3874 19.65540
376.8695 22.26013
377.3516 25.46021
377.8337 26.65186
378.3158 25.26685
378.7979 23.78772
379.2801 25.18066
379.7622 29.64685
380.2443 32.94678
380.7264 33.78259
381.2085 33.22302
381.6906 34.37036
382.1728 37.29944
382.6549 40.45068
383.1370 42.58447
383.6191 43.92053
384.1012 45.35352
384.5833 47.07739
385.0655 48.93225
385.5476 50.62415
386.0297 52.11658
386.5118 53.60095
386.9939 55.89819
387.4760 58.25415
387.9582 59.07495
388.4403 58.28955
388.9224 57.76270
389.4045 59.79626
389.8866 63.01562
390.3687 65.38403
390.8509 65.53845
391.3330 65.35205
391.8151 66.41992
392.2972 68.40137
392.7793 69.89392
393.2614 69.76172
393.7436 69.15674
394.2257 68.84802
394.7078 68.91003
395.1899 69.38745
395.6720 70.75476
396.1541 72.44714
396.6363 73.56567
397.1184 73.42114
397.6005 73.08545
398.0826 73.09192
398.5647 73.59595
399.0468 73.26184
399.5290 70.98926
400.0111 68.37109
400.4932 66.68604
400.9753 66.49377
401.4574 66.52258
401.9395 66.93420
402.4217 67.55078
402.9038 67.43518
403.3859 66.09705
403.8680 64.75317
404.3501 64.05884
404.8322 64.34094
405.3144 64.23157
405.7965 63.91455
406.2786 62.83032
406.7607 60.08398
407.2428 55.46741
407.7249 51.37927
408.2071 48.64111
408.6892 47.00195
409.1713 45.22522
409.6534 43.28674
410.1355 41.25122
410.6176 38.98242
411.0998 36.66980
411.5819 35.15747
412.0640 34.66357
412.5461 34.86206
413.0282 35.74194
413.5103 37.06909
413.9925 37.59106
414.4746 35.93042
414.9567 33.14136
415.4388 30.90271
415.9209 29.48584
416.4030 28.59705
416.8852 28.07483
417.3673 27.74902
417.8494 27.39282
418.3315 26.41663
418.8136 25.78735
419.2957 26.43640
419.7779 28.28406
420.2600 30.16626
420.7421 31.59363
421.2242 32.72546
421.7063 33.56909
422.1884 33.60303
422.6706 34.46106
423.1527 37.37366
423.6348 41.37671
424.1169 44.56799
424.5990 45.10986
425.0811 46.25903
425.5633 49.15845
426.0454 54.04919
426.5275 58.80066
427.0096 63.56140
427.4917 68.06360
427.9738 72.16138
428.4560 76.07178
428.9381 78.94568
429.4202 80.14307
429.9023 80.29321
430.3844 81.94458
430.8665 85.76660
431.3487 89.14612
431.8308 90.38196
432.3129 89.32251
432.7950 89.54749
433.2771 91.45117
433.7592 93.71118
434.2414 94.60571
434.7235 94.23364
435.2056 93.62329
435.6877 92.95386
436.1698 92.37830
436.6519 92.31470
437.1341 92.74902
437.6162 93.22180
438.0983 93.21326
438.5804 93.07373
439.0625 93.47754
439.5446 94.65771
440.0268 95.98999
440.5089 96.82544
440.9910 97.40894
441.4731 98.22205
441.9552 99.54602
442.4373 101.1116
442.9195 102.9741
443.4016 105.0922
443.8837 106.7036
444.3658 107.1521
444.8479 107.1210
445.3300 107.1049
445.8122 106.4198
446.2943 106.7532
446.7764 109.3745
447.2585 113.2729
447.7406 115.7474
448.2227 115.2577
448.7049 114.7771
449.1870 115.1621
449.6691 116.5459
450.1512 118.2755
450.6333 120.7543
451.1154 123.0217
451.5976 123.9812
452.0797 123.1794
452.5618 123.3667
453.0439 125.4049
453.5260 128.5643
454.0081 130.6450
454.4903 131.4989
454.9724 132.3864
455.4545 133.9105
455.9366 136.1227
456.4187 139.1963
456.9008 143.1143
457.3830 147.1439
457.8651 150.5107
458.3472 153.5134
458.8293 156.7290
459.3114 160.6025
459.7935 164.4016
460.2757 166.8290
460.7578 168.0981
461.2399 169.5603
461.7220 173.1866
462.2041 177.3793
462.6862 180.9076
463.1684 183.5651
463.6505 184.8939
464.1326 183.3210
464.6147 180.7332
465.0968 179.5516
465.5789 182.6174
466.0611 185.1663
466.5432 185.4727
467.0253 183.7719
467.5074 182.6182
467.9895 183.6129
468.4716 184.0474
468.9538 182.5327
469.4359 178.0707
469.9180 173.9365
470.4001 170.0078
470.8822 166.4341
471.3643 163.7017
471.8465 162.2703
472.3286 160.2806
472.8107 157.0947
473.2928 152.9360
473.7749 148.6295
474.2570 144.1045
474.7392 139.7899
475.2213 136.3682
475.7034 133.6005
476.1855 129.6250
476.6676 124.1041
477.1497 117.8672
477.6319 111.8425
478.1140 106.0403
478.5961 100.5438
479.0782 95.32971
479.5603 90.49194
480.0424 86.28247
480.5246 82.62378
481.0067 79.01929
481.4888 75.11987
481.9709 71.14246
482.4530 67.18274
482.9352 62.96851
483.4173 59.47375
483.8994 57.84351
484.3815 56.98083
484.8636 55.23438
485.3457 51.34241
485.8279 47.43787
486.3100 44.16248
486.7921 41.52661
487.2742 38.62708
487.7563 34.96570
488.2384 31.56299
488.7206 29.03223
489.2027 27.64795
489.6848 26.58203
490.1669 26.13635
490.6490 25.70496
491.1311 24.12476
491.6133 21.21399
492.0954 18.45862
492.5775 16.12927
493.0596 14.34033
493.5417 13.73682
494.0238 14.31433
494.5060 15.06116
494.9881 15.48425
495.4702 15.45056
495.9523 14.41321
496.4344 12.05286
496.9165 9.754883
497.3987 9.188965
497.8808 9.644287
498.3629 9.797729
498.8450 8.813843
499.3271 7.638550
499.8092 6.781128
500.2914 6.182373
500.7735 5.758423
501.2556 5.765747
501.7377 5.740234
502.2198 5.445923
502.7019 4.900024
503.1841 4.031128
503.6662 2.168945
504.1483 0.2844240
504.6304 0.4465330
505.1125 0.8746340
505.5946 1.921387
506.0768 2.437012
506.5589 2.400269
507.0410 1.490479
507.5231 0.8693850
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1303.016 0.0000000E+00
