#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:22:44 +0300 (Thu, 24 May 2018) $
#$Revision: 691 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100023.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100023
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 The structure of mooreite Locality: Sterling Hill, New Jersey, USA Note:
 Isotropic and anisotropic displacement factors taken from ICSD
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1304
_journal_page_last               1311
_journal_paper_doi               10.1107/S0567740880005985
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        R060089
_chemical_formula_sum            'H42 Mg9 Mn1.882 O42 S2 Zn4'
_chemical_name_mineral           Mooreite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.69
_cell_angle_gamma                90
_cell_length_a                   11.147
_cell_length_b                   20.350
_cell_length_c                   8.202
_cell_volume                     1858.503
_exptl_crystal_density_diffrn    2.434
_cod_original_formula_sum        'Mg9 Zn4 Mn1.882 S2 O42 H42'
_cod_database_code               9007641
_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            R060089.rod
_rod_data_source.block           3500000
_rod_database.code               2100023
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 9007641 COD http://www.crystallography.net/cod/9007641.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
125.0837 0.0000000E+00
125.5658 0.1169430
126.0479 0.6279530
126.5300 1.239143
127.0121 1.347046
127.4943 2.412506
127.9764 3.215801
128.4585 4.062843
128.9406 5.425644
129.4227 5.937634
129.9048 7.353596
130.3869 9.002781
130.8691 11.20238
131.3512 14.22808
131.8333 17.71040
132.3154 20.39231
132.7975 22.04341
133.2796 22.79372
133.7618 22.66236
134.2439 21.61652
134.7260 20.10447
135.2081 18.03020
135.6902 15.41641
136.1723 12.92081
136.6545 10.87559
137.1366 9.421005
137.6187 8.154152
138.1008 7.047745
138.5829 6.094383
139.0650 5.286541
139.5472 4.649712
140.0293 4.048244
140.5114 3.358662
140.9935 2.523739
141.4756 1.845718
141.9577 1.380886
142.4399 1.078518
142.9220 0.6940500
143.4041 0.1355090
143.8862 0.3606870
144.3683 0.6099320
144.8504 0.4931530
145.3326 0.4076190
145.8147 0.4524380
146.2968 0.6129910
146.7789 0.5682370
147.2610 0.1872020
147.7431 0.2812190
148.2253 0.6296160
148.7074 0.7491040
149.1895 0.8989980
149.6716 1.104492
150.1537 1.360329
150.6358 1.706112
151.1180 2.201485
151.6001 2.757969
152.0822 3.284267
152.5643 3.684792
153.0464 4.130741
153.5285 4.700272
154.0107 5.516769
154.4928 6.242825
154.9749 6.790134
155.4570 7.262760
155.9391 7.704441
156.4212 8.191311
156.9034 8.593460
157.3855 8.876389
157.8676 9.037891
158.3497 9.075115
158.8318 8.942265
159.3139 8.693195
159.7961 8.418835
160.2782 8.070702
160.7603 7.757736
161.2424 7.550224
161.7245 7.525974
162.2066 7.453682
162.6888 7.232578
163.1709 6.906822
163.6530 6.573505
164.1351 6.152897
164.6172 5.806435
165.0993 5.655319
165.5815 5.807735
166.0636 6.006248
166.5457 6.147629
167.0278 6.237892
167.5099 6.297501
167.9921 6.293591
168.4742 6.282677
168.9563 6.320492
169.4384 6.460194
169.9205 6.600128
170.4026 6.725357
170.8848 6.814007
171.3669 6.764790
171.8490 6.419205
172.3311 5.934753
172.8132 5.506317
173.2953 5.271454
173.7775 5.028618
174.2596 4.571030
174.7417 3.919529
175.2238 3.226681
175.7059 2.550716
176.1880 1.918999
176.6702 1.382614
177.1523 0.9835620
177.6344 0.6679880
178.1165 0.3543240
178.5986 4.2732000E-02
179.0807 0.1939090
179.5629 0.2618330
180.0450 0.2108270
180.5271 0.1528320
181.0092 7.8354001E-02
181.4913 4.3945000E-02
181.9734 0.2257080
182.4556 0.6330410
182.9377 1.002235
183.4198 0.9267040
183.9019 0.5096470
184.3840 0.1100500
184.8661 0.1449430
185.3483 0.2861440
185.8304 0.3662300
186.3125 0.3762630
186.7946 0.3946150
187.2767 0.5352520
187.7588 0.7765580
188.2409 0.9837910
188.7231 1.080608
189.2052 1.099995
189.6873 1.166031
190.1694 1.285900
190.6515 1.423836
191.1336 1.512840
191.6158 1.560310
192.0979 1.666653
192.5800 1.882980
193.0621 2.198940
193.5442 2.562420
194.0263 2.990051
194.5085 3.428127
194.9906 3.785980
195.4727 4.063354
195.9548 4.340630
196.4369 4.636200
196.9190 4.951588
197.4012 5.324547
197.8833 5.759541
198.3654 6.239735
198.8475 6.731831
199.3296 7.238712
199.8117 7.744411
200.2939 8.231339
200.7760 8.696526
201.2581 9.224789
201.7402 9.842094
202.2223 10.44644
202.7044 10.84782
203.1866 11.01380
203.6687 11.13008
204.1508 11.26455
204.6329 11.42504
205.1150 11.63949
205.5971 11.93001
206.0793 12.22631
206.5614 12.35625
207.0435 12.25020
207.5256 12.24671
208.0077 12.54372
208.4898 13.20295
208.9720 13.76451
209.4541 14.19604
209.9362 14.55261
210.4183 14.94113
210.9004 15.35438
211.3825 15.81102
211.8647 16.33780
212.3468 16.95961
212.8289 17.52909
213.3110 18.02139
213.7931 18.47818
214.2752 19.00890
214.7574 19.68034
215.2395 20.27473
215.7216 20.66851
216.2037 20.77789
216.6858 20.99985
217.1679 21.39544
217.6501 21.87283
218.1322 22.20351
218.6143 22.34249
219.0964 22.43558
219.5785 22.55109
220.0606 22.71710
220.5428 22.81651
221.0249 22.82510
221.5070 22.77783
221.9891 22.76344
222.4712 22.81047
222.9533 22.83560
223.4355 22.79858
223.9176 22.67518
224.3997 22.55676
224.8818 22.44961
225.3639 22.34381
225.8460 22.22909
226.3282 22.16988
226.8103 21.99238
227.2924 21.61707
227.7745 20.97685
228.2566 20.29255
228.7387 19.51641
229.2209 18.71539
229.7030 18.09081
230.1851 17.78102
230.6672 17.41243
231.1493 16.80048
231.6314 15.79533
232.1136 14.95934
232.5957 14.36422
233.0778 13.90350
233.5599 13.35614
234.0420 12.66390
234.5241 11.99667
235.0063 11.40840
235.4884 10.88862
235.9705 10.46214
236.4526 10.17606
236.9347 9.958218
237.4168 9.656834
237.8990 9.207890
238.3811 8.811726
238.8632 8.559116
239.3453 8.500263
239.8274 8.361095
240.3095 8.086109
240.7917 7.762520
241.2738 7.559387
241.7559 7.521313
242.2380 7.515965
242.7201 7.504864
243.2022 7.487751
243.6844 7.507923
244.1665 7.573154
244.6486 7.654396
245.1307 7.698341
245.6128 7.643394
246.0949 7.655155
246.5771 7.817032
247.0592 8.198544
247.5413 8.449127
248.0234 8.494148
248.5055 8.453892
248.9876 8.521969
249.4697 8.765018
249.9519 8.976967
250.4340 9.114033
250.9161 9.180195
251.3982 9.185238
251.8803 9.074318
252.3624 8.922832
252.8446 8.839012
253.3267 8.821171
253.8088 8.884022
254.2909 9.073093
254.7730 9.425842
255.2551 9.610458
255.7373 9.582451
256.2194 9.433887
256.7015 9.263294
257.1836 9.042233
257.6657 8.859562
258.1479 8.732407
258.6300 8.661358
259.1121 8.660046
259.5942 8.786335
260.0763 8.914047
260.5584 8.898834
261.0406 8.689785
261.5227 8.467636
262.0048 8.265965
262.4869 8.086670
262.9690 7.925934
263.4511 7.811878
263.9333 7.678329
264.4154 7.448681
264.8975 7.075996
265.3796 6.746052
265.8617 6.494972
266.3438 6.319527
266.8260 6.166050
267.3081 6.060413
267.7902 5.932629
268.2723 5.723747
268.7544 5.415127
269.2365 5.075737
269.7187 4.682457
270.2008 4.262520
270.6829 4.008362
271.1650 3.967358
271.6471 3.977360
272.1292 3.922756
272.6114 3.795170
273.0935 3.644997
273.5756 3.468182
274.0577 3.277515
274.5398 3.103043
275.0219 2.932045
275.5041 2.819332
275.9862 2.831573
276.4683 2.990887
276.9504 3.077484
277.4325 3.061203
277.9146 2.969734
278.3968 2.864525
278.8788 2.743671
279.3610 2.623287
279.8431 2.514400
280.3252 2.419128
280.8073 2.327820
281.2894 2.242416
281.7715 2.159508
282.2537 2.072029
282.7358 1.980225
283.2179 1.886959
283.7000 1.788631
284.1821 1.685741
284.6642 1.604290
285.1464 1.549484
285.6285 1.501717
286.1106 1.425411
286.5927 1.319782
287.0748 1.221386
287.5569 1.136906
288.0391 1.068901
288.5212 1.042274
289.0033 1.058933
289.4854 1.105106
289.9675 1.225307
290.4496 1.402035
290.9318 1.423222
291.4139 1.088364
291.8960 0.5475850
292.3781 0.3362350
292.8602 0.4740750
293.3423 0.7271180
293.8245 0.9455010
294.3066 1.104582
294.7887 1.071829
295.2708 0.7043650
295.7529 0.1797160
296.2350 0.1139550
296.7172 0.1769160
297.1993 0.1915070
297.6814 0.3494870
298.1635 0.5852510
298.6456 0.6941530
299.1277 0.5656410
299.6099 0.3613610
300.0920 0.3526100
300.5741 0.5146870
301.0562 0.6784100
301.5383 0.7242110
302.0204 0.6899600
302.5026 0.6417680
302.9847 0.5837330
303.4668 0.5315880
303.9489 0.5130250
304.4310 0.5190090
304.9131 0.5136260
305.3953 0.4949970
305.8774 0.4462050
306.3595 0.3216250
306.8416 8.9671999E-02
307.3237 0.1133460
307.8058 0.1068800
308.2880 2.5276000E-02
308.7701 9.4208002E-02
309.2522 3.8295999E-02
309.7343 0.2503050
310.2164 0.4344060
310.6985 0.5823900
311.1807 0.7201610
311.6628 0.8647880
312.1449 1.013428
312.6270 1.156120
313.1091 1.251045
313.5912 1.370159
314.0734 1.575790
314.5555 1.868694
315.0376 2.166561
315.5197 2.454220
316.0018 2.716576
316.4839 2.929832
316.9661 2.970150
317.4482 3.070942
317.9303 3.374832
318.4124 3.848789
318.8945 4.295757
319.3766 4.612595
319.8588 4.886623
320.3409 5.179783
320.8230 5.566441
321.3051 5.896450
321.7872 6.138763
322.2693 6.295078
322.7515 6.370827
323.2336 6.216145
323.7157 6.095219
324.1978 6.138699
324.6799 6.409737
325.1620 6.749969
325.6442 7.246017
326.1263 7.784595
326.6084 8.164787
327.0905 8.220917
327.5726 8.249748
328.0547 8.333965
328.5369 8.482906
329.0190 8.663971
329.5011 8.869514
329.9832 9.108383
330.4653 9.392956
330.9474 9.804237
331.4296 10.16333
331.9117 10.46230
332.3938 10.70420
332.8759 10.77813
333.3580 10.56108
333.8401 10.29413
334.3223 10.17800
334.8044 10.30086
335.2865 10.36851
335.7686 9.825428
336.2507 10.09932
336.7328 10.19773
337.2150 10.13005
337.6971 9.399906
338.1792 9.524502
338.6613 9.306118
339.1434 9.073353
339.6255 9.317352
340.1077 8.681927
340.5898 8.917744
341.0719 8.805367
341.5540 8.851910
342.0361 8.553364
342.5182 8.360855
343.0004 8.535557
343.4825 8.308422
343.9646 8.307934
344.4467 8.099937
344.9288 7.688354
345.4109 7.353207
345.8931 7.199139
346.3752 7.192169
346.8573 7.212822
347.3394 7.256176
347.8215 7.351089
348.3036 7.584946
348.7858 7.909950
349.2679 8.099834
349.7500 8.030994
350.2321 7.867958
350.7142 7.919548
351.1964 8.175846
351.6785 8.478283
352.1606 8.712456
352.6427 8.903511
353.1248 9.114773
353.6069 9.366997
354.0891 9.588207
354.5712 9.718220
355.0533 9.771107
355.5354 9.771881
356.0175 9.750858
356.4996 9.680359
356.9818 9.544296
357.4639 9.346176
357.9460 9.065605
358.4281 8.579075
358.9102 8.016117
359.3923 7.578785
359.8745 7.532284
360.3566 7.492565
360.8387 7.184391
361.3208 6.624489
361.8029 6.092125
362.2850 5.707146
362.7672 5.407791
363.2493 5.144909
363.7314 4.933239
364.2135 4.732098
364.6956 4.506557
365.1777 4.280254
365.6599 4.123127
366.1420 4.068077
366.6241 4.067959
367.1062 4.112789
367.5883 4.206860
368.0704 4.335613
368.5526 4.486832
369.0347 4.670055
369.5168 4.904499
369.9989 5.130199
370.4810 5.469307
370.9631 5.979176
371.4453 6.685535
371.9274 7.358715
372.4095 7.940159
372.8916 8.525593
373.3737 9.211113
373.8558 10.06363
374.3380 10.88519
374.8201 11.65326
375.3022 12.37728
375.7843 13.08653
376.2664 13.79404
376.7485 14.47729
377.2307 15.15253
377.7128 15.85354
378.1949 16.36167
378.6770 16.63296
379.1591 16.74693
379.6412 16.88071
380.1234 17.05913
380.6055 17.04367
381.0876 16.67271
381.5697 15.99854
382.0518 15.34023
382.5339 14.70085
383.0161 14.08699
383.4982 13.52094
383.9803 12.99329
384.4624 12.48065
384.9445 11.97179
385.4266 11.47745
385.9088 11.00940
386.3909 10.56850
386.8730 10.15216
387.3551 9.759415
387.8372 9.385883
388.3193 9.018520
388.8015 8.649467
389.2836 8.302971
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390.2478 7.721405
390.7299 7.500118
391.2120 7.380661
391.6942 7.283550
392.1763 7.165318
392.6584 7.026054
393.1405 6.811455
393.6226 6.457596
394.1047 6.026718
394.5869 5.588882
395.0690 5.227493
395.5511 4.801937
396.0332 4.227955
396.5153 3.531704
396.9974 2.854183
397.4796 2.161835
397.9617 1.548725
398.4438 1.081905
398.9259 0.9084820
399.4080 0.6328130
399.8901 9.3418002E-02
400.3723 0.5522960
400.8544 1.007175
401.3365 1.141586
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402.7828 1.592007
403.2649 1.711113
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405.6755 1.256905
406.1576 0.9804420
406.6397 0.6464040
407.1219 0.3638530
407.6040 0.1529010
408.0861 8.3424002E-02
408.5682 0.4129100
409.0503 0.8272930
409.5324 1.237179
410.0146 1.627846
410.4967 2.043159
410.9788 2.562599
411.4609 3.172874
411.9430 3.792900
412.4251 4.374775
412.9073 4.947884
413.3894 5.641613
413.8715 6.456047
414.3536 7.237049
414.8357 7.840702
415.3178 8.336914
415.8000 8.841553
416.2821 9.378731
416.7642 9.951431
417.2463 10.63086
417.7284 11.36197
418.2105 11.97569
418.6927 12.33886
419.1748 12.59067
419.6569 12.81038
420.1390 12.99828
420.6211 13.24717
421.1032 13.65534
421.5854 14.13176
422.0675 14.57763
422.5496 14.88632
423.0317 15.24956
423.5138 15.77208
423.9959 16.41961
424.4781 17.00753
424.9602 17.33987
425.4423 17.71893
425.9244 18.30108
426.4065 19.18746
426.8886 20.07697
427.3708 20.92858
427.8529 21.80667
428.3350 22.81840
428.8171 23.98833
429.2992 25.24969
429.7813 26.61545
430.2635 28.07459
430.7456 29.45734
431.2277 30.71877
431.7098 31.98251
432.1919 33.35707
432.6740 34.85079
433.1562 36.37064
433.6383 37.94106
434.1204 39.47993
434.6025 40.88483
435.0846 42.15200
435.5667 43.11226
436.0489 43.68624
436.5310 43.89067
437.0131 43.73626
437.4952 43.21320
437.9773 42.50468
438.4594 41.81031
438.9416 41.06183
439.4237 40.09760
439.9058 38.74904
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