#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:50:43 +0300 (Thu, 24 May 2018) $
#$Revision: 823 $
#$URL: svn://172.16.1.111/rod/cif/1/00/03/1000312.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_1000312
loop_
_publ_author_name
'Demartin, F.'
'Castellano, C.'
'Gramaccioli, C. M.'
'Campostrini, I.'
_publ_section_title
;
 Aluminum-for-iron substitution, hydrogen bonding, and a novel
 structure-type in coquimbite-like minerals
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.3749/canmin.48.2.323
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'La Alcaparrosa, Chile'
_chemical_formula_sum            'Al0.761 Fe3.239 H36 O42 S6'
_chemical_name_mineral           Coquimbite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.9370
_cell_length_b                   10.9370
_cell_length_c                   17.0813
_cell_volume                     1769.489
_exptl_crystal_density_diffrn    2.068
_cod_original_cell_volume        1769.490
_cod_original_formula_sum        'Al.761 Fe3.239 S6 O42 H36'
_cod_database_code               9014336
_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            R110210.rod
_rod_data_source.block           3500000
_rod_database.code               1000312
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 9014336 COD http://www.crystallography.net/cod/9014336.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
158.9528 0.0000000E+00
159.4349 0.7647100
159.9170 1.063511
160.3991 0.6572100
160.8812 0.6173620
161.3633 1.436378
161.8455 2.243176
162.3276 1.614250
162.8097 0.9054360
163.2918 0.2879450
163.7739 0.3814070
164.2560 0.7472630
164.7382 0.6000180
165.2203 1.0725000E-02
165.7024 0.7651980
166.1845 1.805546
166.6666 2.890530
167.1487 3.785202
167.6309 4.220531
168.1130 4.687801
168.5951 5.512756
169.0772 6.652020
169.5593 7.810547
170.0414 8.720337
170.5236 9.583370
171.0057 10.62736
171.4878 12.30510
171.9699 13.92659
172.4520 14.76328
172.9341 14.87590
173.4163 14.93354
173.8984 15.62908
174.3805 16.57801
174.8626 17.10301
175.3447 16.58706
175.8268 15.74135
176.3090 15.18492
176.7911 14.91217
177.2732 15.19897
177.7553 16.20063
178.2374 17.64101
178.7195 19.19891
179.2017 20.74348
179.6838 22.35004
180.1659 23.98829
180.6480 25.65344
181.1301 27.64615
181.6122 30.45981
182.0944 33.92631
182.5765 37.41247
183.0586 40.79937
183.5407 44.00365
184.0228 46.98143
184.5049 49.68007
184.9871 52.31662
185.4692 55.44019
185.9513 58.88110
186.4334 61.48936
186.9155 62.52551
187.3976 62.31453
187.8798 61.91407
188.3619 61.36102
188.8440 60.53978
189.3261 59.60463
189.8082 58.32802
190.2903 56.92829
190.7725 55.31570
191.2546 53.56553
191.7367 52.17818
192.2188 51.14140
192.7009 50.56516
193.1830 50.64273
193.6652 51.35133
194.1473 52.46432
194.6294 53.77809
195.1115 55.32619
195.5936 57.56509
196.0757 60.57542
196.5579 64.17387
197.0400 68.04498
197.5221 72.18445
198.0042 76.59355
198.4863 81.47961
198.9684 86.83031
199.4506 92.02249
199.9327 97.15780
200.4148 101.8710
200.8969 105.2302
201.3790 107.1772
201.8611 108.3238
202.3433 108.9626
202.8254 109.0881
203.3075 108.7265
203.7896 107.6473
204.2717 106.2846
204.7538 105.7116
205.2360 105.9550
205.7181 106.8537
206.2002 108.3311
206.6823 110.3910
207.1644 112.9807
207.6465 116.1601
208.1287 119.8162
208.6108 123.9775
209.0929 129.0506
209.5750 133.5283
210.0571 136.5848
210.5392 138.3005
211.0214 138.4200
211.5035 136.9803
211.9856 133.9379
212.4677 128.9169
212.9498 121.5718
213.4319 113.0211
213.9140 103.6432
214.3962 93.10436
214.8783 82.86398
215.3604 73.02531
215.8425 63.58745
216.3246 54.89973
216.8067 46.52628
217.2889 39.15720
217.7710 33.14478
218.2531 28.85867
218.7352 24.76983
219.2173 20.61951
219.6994 16.50864
220.1816 13.18981
220.6637 10.84978
221.1458 8.871223
221.6279 6.852135
222.1100 4.617439
222.5921 2.827415
223.0743 1.594322
223.5564 0.8320850
224.0385 0.2030490
224.5206 0.2462540
225.0027 0.6212460
225.4848 1.006584
225.9670 1.496506
226.4491 1.756432
226.9312 1.712204
227.4133 1.414597
227.8954 1.105652
228.3775 0.8732450
228.8597 0.5162280
229.3418 0.1250310
229.8239 1.252556
230.3060 2.179794
230.7881 2.766289
231.2702 3.100777
231.7524 3.572784
232.2345 4.190117
232.7166 4.915451
233.1987 5.720512
233.6808 6.608215
234.1629 7.563370
234.6451 8.627487
235.1272 9.763496
235.6093 10.81039
236.0914 11.62460
236.5735 12.54501
237.0556 13.77194
237.5378 15.41792
238.0199 17.13052
238.5020 18.90687
238.9841 20.74705
239.4662 22.56986
239.9483 24.35017
240.4305 26.15751
240.9126 28.03314
241.3947 29.93309
241.8768 32.01308
242.3589 34.34351
242.8410 36.84657
243.3232 39.31468
243.8053 41.77448
244.2874 44.14670
244.7695 46.36882
245.2516 48.44954
245.7337 50.37590
246.2159 52.06689
246.6980 53.61700
247.1801 55.30272
247.6622 57.20258
248.1443 59.13806
248.6264 61.00724
249.1086 62.80344
249.5907 64.56099
250.0728 66.20258
250.5549 67.82829
251.0370 69.74234
251.5191 72.16680
252.0013 74.53852
252.4834 76.53802
252.9655 77.72269
253.4476 79.67377
253.9297 82.63104
254.4118 86.24395
254.8940 89.81647
255.3761 93.32961
255.8582 96.85159
256.3403 100.4109
256.8224 104.0524
257.3046 107.5616
257.7867 110.9854
258.2688 114.2098
258.7509 117.0484
259.2330 119.6177
259.7151 121.5032
260.1973 122.5073
260.6794 122.5243
261.1615 122.0577
261.6436 121.0801
262.1257 119.6572
262.6078 117.7109
263.0900 114.7951
263.5721 112.4744
264.0542 111.3598
264.5363 111.5718
265.0184 112.1474
265.5005 113.0770
265.9827 114.3903
266.4648 116.1447
266.9469 118.3280
267.4290 120.9660
267.9111 124.1549
268.3932 127.9077
268.8754 131.6659
269.3575 135.1275
269.8396 139.0382
270.3217 144.4261
270.8038 151.5613
271.2859 159.0239
271.7681 166.3559
272.2502 173.5398
272.7323 181.1142
273.2144 188.8192
273.6965 197.1845
274.1786 206.8041
274.6608 217.9094
275.1429 229.4871
275.6250 241.2266
276.1071 253.1587
276.5892 266.1596
277.0714 280.1823
277.5535 294.8329
278.0356 309.8669
278.5177 325.3401
278.9998 340.6100
279.4819 355.5790
279.9641 370.2836
280.4462 384.4559
280.9283 398.2869
281.4104 410.9550
281.8925 422.3220
282.3746 432.4093
282.8568 439.8082
283.3389 444.2404
283.8210 445.9097
284.3031 445.3425
284.7852 442.5720
285.2673 437.4925
285.7495 429.6142
286.2316 419.0679
286.7137 407.3368
287.1958 394.4517
287.6779 380.7497
288.1600 366.8857
288.6422 352.8391
289.1243 338.3556
289.6064 322.9738
290.0885 306.9767
290.5706 292.7407
291.0527 280.7428
291.5349 269.8914
292.0170 258.3852
292.4991 246.3931
292.9812 234.7221
293.4633 223.9978
293.9454 214.0409
294.4276 204.4165
294.9097 195.1876
295.3918 186.3207
295.8739 177.7717
296.3560 169.6247
296.8381 161.8647
297.3203 154.4580
297.8024 147.5454
298.2845 141.5043
298.7666 136.3814
299.2487 131.4786
299.7308 125.7276
300.2130 119.4994
300.6951 113.9617
301.1772 109.7758
301.6593 106.4420
302.1414 103.3279
302.6235 100.4622
303.1057 97.61445
303.5878 94.59746
304.0699 91.47330
304.5520 88.40863
305.0341 85.46819
305.5162 82.61898
305.9984 79.77869
306.4805 76.98465
306.9626 74.26118
307.4447 71.65463
307.9268 69.14526
308.4089 66.77208
308.8911 64.58753
309.3732 62.43602
309.8553 60.20108
310.3374 57.90944
310.8195 55.58292
311.3016 53.15530
311.7838 50.78339
312.2659 48.58939
312.7480 46.63161
313.2301 44.77608
313.7122 43.01874
314.1943 41.28469
314.6765 39.45779
315.1586 37.34283
315.6407 35.22675
316.1228 33.23201
316.6049 31.35460
317.0870 29.69031
317.5692 28.49977
318.0513 27.51546
318.5334 26.37155
319.0155 24.64404
319.4976 22.99076
319.9797 21.73394
320.4619 20.92390
320.9440 20.22437
321.4261 19.62788
321.9082 19.06205
322.3903 18.46124
322.8724 17.71357
323.3546 17.03130
323.8367 16.54116
324.3188 16.23321
324.8009 15.77561
325.2830 15.03348
325.7651 14.16445
326.2473 13.27724
326.7294 12.25252
327.2115 11.39739
327.6936 10.85262
328.1757 10.53894
328.6578 10.06379
329.1400 9.182972
329.6221 8.352772
330.1042 7.788986
330.5863 7.959450
331.0684 7.589775
331.5505 6.267159
332.0327 4.488873
332.5148 3.385990
332.9969 3.361095
333.4790 3.452549
333.9611 3.332912
334.4432 2.939751
334.9254 2.609650
335.4075 2.401649
335.8896 2.216278
336.3717 1.901569
336.8538 1.402756
337.3359 0.9026720
337.8180 0.4341960
338.3001 1.3120000E-03
338.7823 0.3209110
339.2644 0.5256610
339.7465 0.6198460
340.2286 0.5276450
340.7107 0.1723100
341.1928 8.6562999E-02
341.6750 0.4843250
342.1571 1.194729
342.6392 1.418583
343.1213 1.065304
343.6034 0.7221450
344.0855 0.9756810
344.5677 1.782410
345.0498 2.103466
345.5319 1.689991
346.0140 0.9326290
346.4961 0.5409740
346.9782 0.5113300
347.4604 0.6710590
347.9425 1.053658
348.4246 1.559578
348.9067 1.773258
349.3888 1.634804
349.8709 1.399754
350.3531 1.351593
350.8352 1.462574
351.3173 1.627754
351.7994 1.917974
352.2815 2.199348
352.7636 2.208611
353.2458 1.946352
353.7279 1.635801
354.2100 1.450470
354.6921 1.348007
355.1742 1.258522
355.6563 1.190304
356.1385 1.096298
356.6206 0.8723750
357.1027 0.5569590
357.5848 0.3398400
358.0669 0.4709380
358.5490 0.6856940
359.0312 0.6906090
359.5133 0.2929080
359.9954 6.4010001E-03
360.4775 0.2395210
360.9596 0.7955970
361.4417 1.156359
361.9239 0.9462570
362.4060 0.6224270
362.8881 0.4275950
363.3702 0.4028640
363.8523 0.4228310
364.3344 0.4676820
364.8166 0.5284670
365.2987 0.5969280
365.7808 0.7777420
366.2629 0.8532470
366.7450 0.7060300
367.2271 0.3374730
367.7093 5.1979002E-02
368.1914 8.8900000E-02
368.6735 0.1524830
369.1556 0.1810150
369.6377 8.8831000E-02
370.1198 7.3252000E-02
370.6020 0.2055950
371.0841 0.4286840
371.5662 0.5329780
372.0483 0.4611630
372.5304 0.3400140
373.0125 0.2017190
373.4947 2.1110000E-03
373.9768 7.2394997E-02
374.4589 3.2995000E-02
374.9410 0.2359240
375.4231 0.4126550
375.9052 0.5516890
376.3874 0.7035690
376.8695 0.9126380
377.3516 1.175562
377.8337 1.269753
378.3158 1.155472
378.7979 0.9859640
379.2801 0.9227090
379.7622 0.9704460
380.2443 0.9939880
380.7264 0.9634930
381.2085 0.8940430
381.6906 0.7794400
382.1728 0.6165830
382.6549 0.5612370
383.1370 0.8509310
383.6191 1.365225
384.1012 1.572168
384.5833 1.355886
385.0655 1.039871
385.5476 1.094393
386.0297 1.428871
386.5118 1.716354
386.9939 1.755060
387.4760 1.672445
387.9582 1.664667
388.4403 1.736393
388.9224 1.784773
389.4045 1.641121
389.8866 1.444168
390.3687 1.398972
390.8509 1.715790
391.3330 2.052418
391.8151 2.173004
392.2972 2.108351
392.7793 1.986872
393.2614 1.773085
393.7436 1.589891
394.2257 1.528307
394.7078 1.639986
395.1899 1.788891
395.6720 1.947834
396.1541 2.104713
396.6363 2.242987
397.1184 2.415724
397.6005 2.525242
398.0826 2.502794
398.5647 2.327057
399.0468 2.259350
399.5290 2.409094
400.0111 2.587523
400.4932 2.675480
400.9753 2.658478
401.4574 2.631128
401.9395 2.574305
402.4217 2.459131
402.9038 2.278677
403.3859 1.935495
403.8680 1.778549
404.3501 2.009731
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405.3144 3.291269
405.7965 3.426546
406.2786 3.372316
406.7607 3.448460
407.2428 3.702890
407.7249 3.959627
408.2071 4.162872
408.6892 4.300619
409.1713 4.297874
409.6534 4.120304
410.1355 3.948116
410.6176 4.031769
411.0998 4.329557
411.5819 4.493010
412.0640 4.422060
412.5461 4.216398
413.0282 3.962780
413.5103 3.689156
413.9925 3.562420
414.4746 3.941393
414.9567 4.459032
415.4388 4.429461
415.9209 3.724512
416.4030 2.962656
416.8852 2.699121
417.3673 2.757513
417.8494 2.803383
418.3315 2.724188
418.8136 2.503105
419.2957 2.043478
419.7779 1.435736
420.2600 1.021551
420.7421 1.097900
421.2242 1.317690
421.7063 1.437334
422.1884 1.412281
422.6706 1.292509
423.1527 0.9578910
423.6348 0.5449410
424.1169 0.3280430
424.5990 0.6854720
425.0811 0.9602450
425.5633 0.8420430
426.0454 0.2126960
426.5275 5.1344000E-02
427.0096 0.2847880
427.4917 0.7885910
427.9738 1.130833
428.4560 1.309809
428.9381 1.338150
429.4202 1.089401
429.9023 0.6975290
430.3844 0.6918890
430.8665 1.187870
431.3487 1.731441
431.8308 2.110708
432.3129 2.328125
432.7950 2.529894
433.2771 2.699009
433.7592 2.886890
434.2414 3.145330
434.7235 3.479818
435.2056 3.943188
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436.1698 5.321566
436.6519 5.981758
437.1341 6.577118
437.6162 7.250725
438.0983 8.075768
438.5804 9.060122
439.0625 10.28229
439.5446 11.83853
440.0268 13.34069
440.5089 14.31160
440.9910 15.00142
441.4731 15.87935
441.9552 17.21675
442.4373 18.73935
442.9195 20.21406
443.4016 21.65685
443.8837 23.45713
444.3658 26.01097
444.8479 28.85165
445.3300 31.57877
445.8122 33.88848
446.2943 36.41541
446.7764 39.53706
447.2585 42.96921
447.7406 45.99315
448.2227 48.30215
448.7049 50.47402
449.1870 52.73947
449.6691 55.14996
450.1512 57.22020
450.6333 59.03807
451.1154 60.39405
451.5976 61.02849
452.0797 60.78834
452.5618 60.35000
453.0439 59.85014
453.5260 59.20503
454.0081 57.97812
454.4903 56.05474
454.9724 54.27297
455.4545 53.09694
455.9366 52.47519
456.4187 52.02182
456.9008 51.74327
457.3830 51.55958
457.8651 51.26809
458.3472 50.97200
458.8293 51.05796
459.3114 51.92637
459.7935 52.95121
460.2757 53.30047
460.7578 53.07393
461.2399 52.79670
461.7220 52.80710
462.2041 52.92165
462.6862 52.97740
463.1684 52.94814
463.6505 52.85109
464.1326 52.74853
464.6147 52.57146
465.0968 52.22594
465.5789 51.71519
466.0611 51.00937
466.5432 49.96337
467.0253 48.62793
467.5074 47.49963
467.9895 46.87423
468.4716 46.27657
468.9538 45.47524
469.4359 44.34010
469.9180 43.31341
470.4001 42.46250
470.8822 41.66183
471.3643 40.65862
471.8465 39.28318
472.3286 38.20589
472.8107 37.66508
473.2928 37.57348
473.7749 37.38519
474.2570 37.07726
474.7392 36.79546
475.2213 36.68200
475.7034 36.70763
476.1855 36.61666
476.6676 36.32053
477.1497 36.12021
477.6319 36.44180
478.1140 37.20181
478.5961 38.12993
479.0782 39.24083
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