#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:28:30 +0300 (Thu, 26 Apr 2018) $
#$Revision: 475 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100006.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_2100006
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 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            R060089.rod
_rod_data_source.block           3500000
_rod_database.code               2100006
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
107.9303 0.0000000E+00
108.4124 6.4119004E-02
108.8945 5.9916001E-02
109.3766 0.1067450
109.8588 0.1660210
110.3409 0.4257580
110.8230 0.5135630
111.3051 0.4459800
111.7872 0.2425820
112.2693 3.0384000E-02
112.7515 5.5190001E-02
113.2336 4.9878001E-02
113.7157 0.2724070
114.1978 0.5542240
114.6799 0.8560510
115.1620 1.103527
115.6442 1.251526
116.1263 1.303571
116.6084 1.308262
117.0905 1.232508
117.5726 1.140593
118.0547 1.072813
118.5369 1.041660
119.0190 1.031655
119.5011 1.002139
119.9832 0.8875590
120.4653 0.9176340
120.9474 1.137551
121.4296 1.477365
121.9117 1.929094
122.3938 2.490214
122.8759 3.085952
123.3580 3.477448
123.8401 3.479935
124.3223 3.477589
124.8044 3.445627
125.2865 3.425881
125.7686 3.480964
126.2507 3.654360
126.7328 3.947771
127.2150 4.293410
127.6971 4.685307
128.1792 5.249063
128.6613 5.917051
129.1434 6.660754
129.6255 7.457476
130.1077 8.317450
130.5898 9.215457
131.0719 10.05370
131.5540 11.06702
132.0361 11.92275
132.5182 12.25343
133.0004 11.99664
133.4825 11.36887
133.9646 10.37659
134.4467 9.141996
134.9288 7.914596
135.4109 6.763305
135.8931 5.709391
136.3752 4.757435
136.8573 3.878311
137.3394 3.169663
137.8215 2.721810
138.3036 2.480852
138.7858 2.285471
139.2679 1.989681
139.7500 1.572695
140.2321 1.231115
140.7142 0.9927270
141.1963 0.8093930
141.6785 0.6777860
142.1606 0.5915050
142.6427 0.5322510
143.1248 0.4793130
143.6069 0.4387990
144.0890 0.3835330
144.5712 0.2881770
145.0533 0.1996320
145.5354 0.1672990
146.0175 0.1958580
146.4996 0.2313880
146.9817 0.1772000
147.4639 6.8388000E-02
147.9460 0.2428480
148.4281 0.3083210
148.9102 0.3060630
149.3923 0.2826100
149.8744 0.2534880
150.3566 0.2202440
150.8387 0.1890200
151.3208 0.1696410
151.8029 0.1406150
152.2850 8.3793998E-02
152.7671 7.8349998E-03
153.2493 5.9041001E-02
153.7314 0.1070840
154.2135 0.1362460
154.6956 0.1501050
155.1777 0.1417750
155.6598 0.1339830
156.1420 0.1422500
156.6241 0.1664330
157.1062 0.2065550
157.5883 0.2771480
158.0704 0.3580000
158.5525 0.4356780
159.0347 0.5100350
159.5168 0.5716990
159.9989 0.6019240
160.4810 0.5868530
160.9631 0.5734330
161.4452 0.6053280
161.9274 0.6335330
162.4095 0.5954360
162.8916 0.4536310
163.3737 0.2566290
163.8558 0.1663780
164.3379 0.2646610
164.8201 0.3730760
165.3022 0.4768130
165.7843 0.6159550
166.2664 0.7305820
166.7485 0.8170970
167.2306 0.8770690
167.7128 0.9172990
168.1949 0.9086990
168.6770 0.9118170
169.1591 0.9466430
169.6412 1.003002
170.1233 1.061951
170.6055 1.112607
171.0876 1.162757
171.5697 1.176324
172.0518 1.123657
172.5339 1.068694
173.0160 1.040741
173.4982 1.037402
173.9803 1.041559
174.4624 1.044130
174.9445 1.043234
175.4266 1.027602
175.9087 0.9868450
176.3909 0.9377880
176.8730 0.8874550
177.3551 0.8354920
177.8372 0.7991390
178.3193 0.8007480
178.8014 0.8321340
179.2836 0.8701540
179.7657 0.9229330
180.2478 0.9736140
180.7299 0.9972650
181.2120 0.9909420
181.6941 0.9628440
182.1763 0.8831860
182.6584 0.7864320
183.1405 0.7435180
183.6226 0.8192850
184.1047 0.9746250
184.5868 1.078038
185.0690 1.100862
185.5511 1.110478
186.0332 1.143682
186.5153 1.188742
186.9974 1.222376
187.4795 1.225363
187.9617 1.200300
188.4438 1.183183
188.9259 1.164773
189.4080 1.166585
189.8901 1.196882
190.3722 1.252568
190.8544 1.330599
191.3365 1.439270
191.8186 1.586304
192.3007 1.654076
192.7828 1.538727
193.2649 1.442695
193.7471 1.450892
194.2292 1.544644
194.7113 1.650898
195.1934 1.699365
195.6755 1.674844
196.1576 1.691103
196.6398 1.769564
197.1219 1.857808
197.6040 1.943088
198.0861 2.018064
198.5682 2.068194
199.0503 2.074083
199.5325 2.025310
200.0146 1.993550
200.4967 1.969866
200.9788 1.967581
201.4609 2.007311
201.9430 2.087195
202.4252 2.171507
202.9073 2.228232
203.3894 2.254679
203.8715 2.268266
204.3536 2.266785
204.8357 2.252729
205.3179 2.217486
205.8000 2.159244
206.2821 2.096007
206.7642 2.039603
207.2463 1.991768
207.7284 1.959030
208.2106 1.945443
208.6927 1.946961
209.1748 1.957579
209.6569 1.977443
210.1390 2.009578
210.6211 2.070803
211.1033 2.146391
211.5854 2.201085
212.0675 2.213709
212.5496 2.197503
213.0317 2.175728
213.5138 2.135312
213.9960 2.118835
214.4781 2.164842
214.9602 2.252465
215.4423 2.340869
215.9244 2.408444
216.4065 2.459624
216.8886 2.512484
217.3708 2.578128
217.8529 2.624859
218.3350 2.634152
218.8171 2.617915
219.2992 2.597472
219.7813 2.581636
220.2635 2.570724
220.7456 2.574476
221.2277 2.616227
221.7098 2.644077
222.1919 2.639024
222.6740 2.611199
223.1562 2.579338
223.6383 2.556740
224.1204 2.541576
224.6025 2.517163
225.0846 2.462178
225.5667 2.420282
226.0489 2.434418
226.5310 2.466800
227.0131 2.442013
227.4952 2.295887
227.9773 2.042330
228.4594 1.897359
228.9416 1.996406
229.4237 2.068760
229.9058 2.034572
230.3879 1.928927
230.8700 1.824556
231.3521 1.770560
231.8343 1.763235
232.3164 1.744506
232.7985 1.735472
233.2806 1.694119
233.7627 1.569202
234.2448 1.403040
234.7270 1.283690
235.2091 1.273301
235.6912 1.356773
236.1733 1.387257
236.6554 1.340935
237.1375 1.279110
237.6197 1.213894
238.1018 1.147601
238.5839 1.079624
239.0660 1.007190
239.5481 0.9349720
240.0302 0.8890190
240.5124 0.8775940
240.9945 0.8779690
241.4766 0.8870140
241.9587 0.9042510
242.4408 0.9299550
242.9229 0.9699760
243.4051 1.013897
243.8872 1.022615
244.3693 0.9539220
244.8514 0.8991400
245.3335 0.9176890
245.8156 0.9924780
246.2978 1.064350
246.7799 1.109162
247.2620 1.124126
247.7441 1.107619
248.2262 1.041283
248.7083 0.9880960
249.1905 0.9882880
249.6726 1.032892
250.1547 1.086411
250.6368 1.140488
251.1189 1.181773
251.6010 1.193844
252.0832 1.180282
252.5653 1.178963
253.0474 1.218704
253.5295 1.284672
254.0116 1.318596
254.4937 1.285518
254.9759 1.241092
255.4580 1.247433
255.9401 1.305489
256.4222 1.378397
256.9043 1.460471
257.3864 1.544730
257.8686 1.587665
258.3507 1.561447
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259.3149 1.488571
259.7970 1.482501
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262.2076 1.475107
262.6897 1.455108
263.1718 1.389969
263.6540 1.292261
264.1361 1.206016
264.6182 1.168141
265.1003 1.169854
265.5824 1.159019
266.0645 1.141754
266.5467 1.098895
267.0288 0.9950700
267.5109 0.8611470
267.9930 0.7673010
268.4751 0.7801660
268.9572 0.8679420
269.4394 0.8764300
269.9215 0.7364260
270.4036 0.6198840
270.8857 0.6132390
271.3678 0.6667960
271.8499 0.7034750
272.3321 0.6803620
272.8142 0.6123220
273.2963 0.5447340
273.7784 0.4521740
274.2605 0.4079630
274.7426 0.4683200
275.2248 0.5683580
275.7069 0.6257810
276.1890 0.5985420
276.6711 0.5223090
277.1532 0.4918270
277.6353 0.5376050
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278.5996 0.5739100
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281.0102 0.6351430
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283.4207 0.6713140
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285.3492 0.8805200
285.8313 0.9454310
286.3134 1.009353
286.7956 1.040569
287.2777 0.9944700
287.7598 0.8795890
288.2419 0.7627160
288.7240 0.7280960
289.2061 0.8055580
289.6883 0.8577740
290.1704 0.8978310
290.6525 0.9041360
291.1346 0.8521830
291.6167 0.7515730
292.0988 0.6348900
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293.0631 0.4256240
293.5452 0.3662950
294.0273 0.3884020
294.5094 0.4131450
294.9915 0.4228560
295.4737 0.4144160
295.9558 0.3874990
296.4379 0.3408040
296.9200 0.2751580
297.4021 0.2067900
297.8842 0.1226630
298.3664 4.9764998E-02
298.8485 8.6000000E-05
299.3306 3.6166001E-02
299.8127 7.6779000E-02
300.2948 0.1337060
300.7769 0.1949530
301.2591 0.2097310
301.7412 9.7188003E-02
302.2233 3.4944002E-02
302.7054 7.9400003E-02
303.1875 0.1659220
303.6696 0.2241770
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304.6339 0.1896760
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308.0087 7.7081002E-02
308.4908 4.5550000E-02
308.9729 6.0052000E-02
309.4550 0.1081540
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310.4193 0.1737790
310.9014 0.1109580
311.3835 3.5737999E-02
311.8656 4.1274998E-02
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317.6510 0.4971800
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373.0944 1.038672
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382.7368 1.776190
383.2189 1.636196
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384.6652 1.291697
385.1473 1.165972
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387.5579 0.7935540
388.0400 0.7244950
388.5222 0.6463690
389.0043 0.5771520
389.4864 0.5272210
389.9685 0.4883500
390.4506 0.4372380
390.9327 0.3566350
391.4149 0.3024790
391.8970 0.3064310
392.3791 0.3339290
392.8612 0.3484900
393.3433 0.3413640
393.8254 0.3141500
394.3076 0.2662280
394.7897 0.1924540
395.2718 0.1229530
395.7539 5.9716001E-02
396.2360 1.8050000E-03
396.7181 7.0357002E-02
397.2003 0.1399840
397.6824 0.1920050
398.1645 0.2133150
398.6466 0.2102660
399.1287 0.2154240
399.6108 0.2620470
400.0930 0.2758310
400.5751 0.2106730
401.0572 0.1267810
401.5393 9.9762000E-02
402.0214 0.1485590
402.5035 0.2166790
402.9857 0.2170950
403.4678 0.1183730
403.9499 4.1666999E-02
404.4320 5.6840000E-03
404.9141 4.1650001E-02
405.3962 5.1242001E-02
405.8784 5.4326002E-02
406.3605 9.8324001E-02
406.8426 0.2211240
407.3247 0.4144120
407.8068 0.6172750
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408.7711 1.061957
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410.2174 1.438235
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411.6638 1.899505
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