#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:43:26 +0300 (Thu, 26 Apr 2018) $
#$Revision: 531 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000083.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_1000083
loop_
_publ_author_name
'Mills, S. J.'
'Hager, S. L.'
'Leverett, P.'
'Williams, P. A.'
'Raudsepp, M.'
_publ_section_title
;
 The structure of H3O+ - exchanged pharmacosiderite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              487
_journal_page_last               492
_journal_paper_doi               10.1180/minmag.2010.074.3.487
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Cornwall, England'
_chemical_formula_sum            'As3 Fe4 O21'
_chemical_name_mineral           Pharmacosiderite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.980
_cell_length_b                   7.980
_cell_length_c                   7.980
_cell_volume                     508.170
_exptl_crystal_density_diffrn    2.562
_cod_original_formula_sum        'Fe4 As3 O21'
_cod_database_code               9015040
_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            R070587.rod
_rod_data_source.block           3500000
_rod_database.code               1000083
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 9015040 COD http://www.crystallography.net/cod/9015040.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
112.0346 0.0000000E+00
112.5167 8.858398
112.9988 5.465332
113.4809 0.4921880
113.9630 5.174316
114.4451 25.98828
114.9273 52.03369
115.4094 62.84082
115.8915 47.37109
116.3736 44.16504
116.8557 28.52881
117.3378 13.26221
117.8200 4.245117
118.3021 3.846680
118.7842 10.15625
119.2663 11.56299
119.7484 2.018555
120.2305 4.445801
120.7127 4.466309
121.1948 1.803223
121.6769 14.34961
122.1590 35.35303
122.6411 64.52051
123.1232 85.50293
123.6054 78.86133
124.0875 74.43506
124.5696 113.0273
125.0517 207.3076
125.5338 296.0571
126.0159 299.8789
126.4981 239.1069
126.9802 183.4390
127.4623 154.6279
127.9444 148.8403
128.4265 156.2217
128.9086 181.2515
129.3907 212.1855
129.8729 239.4004
130.3550 262.7104
130.8371 283.1133
131.3192 303.7671
131.8013 326.3340
132.2834 337.6089
132.7656 320.3906
133.2477 298.9072
133.7298 287.1152
134.2119 289.0718
134.6940 301.8076
135.1761 321.4307
135.6583 356.1724
136.1404 383.2256
136.6225 398.1348
137.1046 404.9941
137.5867 406.4307
138.0689 403.2407
138.5510 397.0762
139.0331 398.7983
139.5152 417.2568
139.9973 438.5889
140.4794 488.2939
140.9616 545.6343
141.4437 592.5566
141.9258 641.8311
142.4079 690.0356
142.8900 725.8545
143.3721 742.6025
143.8543 752.3750
144.3364 756.2861
144.8185 761.4458
145.3006 765.5518
145.7827 755.7715
146.2648 725.5332
146.7470 708.2866
147.2291 706.3564
147.7112 717.3604
148.1933 744.6797
148.6754 792.6562
149.1575 841.8550
149.6397 856.8867
150.1218 836.3911
150.6039 816.6567
151.0860 815.2974
151.5681 825.4346
152.0502 824.8188
152.5324 800.4087
153.0145 768.1079
153.4966 751.4717
153.9787 754.2964
154.4608 759.9683
154.9429 756.4717
155.4251 743.5884
155.9072 725.8550
156.3893 700.7397
156.8714 673.1797
157.3535 647.4888
157.8356 625.3169
158.3178 604.3525
158.7999 580.9902
159.2820 554.4287
159.7641 526.9712
160.2462 498.9658
160.7283 470.6802
161.2105 441.8545
161.6926 410.6611
162.1747 379.1870
162.6568 359.8223
163.1389 374.8359
163.6210 374.1118
164.1032 337.3906
164.5853 276.8857
165.0674 213.0015
165.5495 160.2578
166.0316 118.6553
166.5137 82.83057
166.9959 69.68604
167.4780 46.66699
167.9601 10.53223
168.4422 91.76904
168.9243 164.9678
169.4064 195.1714
169.8886 164.9805
170.3707 148.1846
170.8528 153.0425
171.3349 162.4111
171.8170 167.0317
172.2991 165.1177
172.7813 159.1636
173.2634 152.3013
173.7455 144.5273
174.2276 135.5059
174.7097 129.9585
175.1918 121.0430
175.6740 100.4097
176.1561 65.09424
176.6382 22.06592
177.1203 15.62500
177.6024 44.79004
178.0845 75.95410
178.5667 109.5688
179.0488 147.5635
179.5309 192.9463
180.0130 247.5234
180.4951 308.7939
180.9772 370.3145
181.4594 430.8623
181.9415 494.3755
182.4236 565.7422
182.9057 643.0747
183.3878 714.8237
183.8699 768.3965
184.3521 819.2334
184.8342 894.0508
185.3163 1000.056
185.7984 1119.217
186.2805 1243.707
186.7626 1373.910
187.2448 1492.909
187.7269 1589.139
188.2090 1668.285
188.6911 1736.742
189.1732 1796.436
189.6553 1844.692
190.1375 1876.689
190.6196 1890.613
191.1017 1893.567
191.5838 1888.507
192.0659 1875.402
192.5480 1853.388
193.0302 1824.501
193.5123 1785.196
193.9944 1723.956
194.4765 1629.786
194.9586 1531.872
195.4408 1440.388
195.9229 1354.235
196.4050 1272.332
196.8871 1196.557
197.3692 1125.049
197.8513 1043.337
198.3335 939.7368
198.8156 838.7090
199.2977 742.9082
199.7798 655.3823
200.2619 580.6938
200.7440 525.8979
201.2262 491.5674
201.7083 452.6938
202.1904 406.4409
202.6725 358.1699
203.1546 304.7915
203.6367 249.6260
204.1189 200.3843
204.6010 163.2573
205.0831 137.3872
205.5652 129.2988
206.0473 166.4150
206.5294 196.2285
207.0116 188.8965
207.4937 147.0869
207.9758 96.71973
208.4579 67.67236
208.9400 70.40527
209.4221 61.37451
209.9043 20.91064
210.3864 14.76270
210.8685 18.88281
211.3506 10.07959
211.8327 51.49805
212.3148 77.24902
212.7970 71.77637
213.2791 87.91357
213.7612 141.0801
214.2433 204.6431
214.7254 254.0728
215.2075 284.2930
215.6897 313.2290
216.1718 368.1226
216.6539 469.4326
217.1360 560.0229
217.6181 631.9526
218.1002 695.6807
218.5824 756.5312
219.0645 815.7793
219.5466 883.0796
220.0287 978.4043
220.5108 1113.196
220.9929 1248.162
221.4751 1375.586
221.9572 1501.174
222.4393 1631.610
222.9214 1769.406
223.4035 1914.208
223.8856 2066.429
224.3678 2224.394
224.8499 2391.221
225.3320 2575.623
225.8141 2768.364
226.2962 2950.160
226.7783 3115.426
227.2605 3273.728
227.7426 3443.280
228.2247 3621.715
228.7068 3809.186
229.1889 4014.593
229.6710 4229.439
230.1532 4433.432
230.6353 4617.908
231.1174 4787.764
231.5995 4951.341
232.0816 5107.708
232.5637 5261.329
233.0459 5415.247
233.5280 5568.813
234.0101 5722.661
234.4922 5888.058
234.9743 6037.509
235.4564 6134.725
235.9386 6171.477
236.4207 6183.682
236.9028 6193.521
237.3849 6198.903
237.8670 6185.770
238.3491 6149.875
238.8313 6088.986
239.3134 6006.566
239.7955 5901.766
240.2776 5778.733
240.7597 5634.360
241.2418 5469.769
241.7240 5307.553
242.2061 5158.049
242.6882 5013.853
243.1703 4864.926
243.6524 4707.396
244.1345 4555.826
244.6167 4427.416
245.0988 4322.335
245.5809 4216.267
246.0630 4091.796
246.5451 3969.291
247.0272 3869.482
247.5094 3797.958
247.9915 3739.196
248.4736 3675.371
248.9557 3604.930
249.4378 3550.810
249.9199 3527.364
250.4021 3520.337
250.8842 3518.643
251.3663 3520.737
251.8484 3526.872
252.3305 3539.522
252.8126 3559.883
253.2948 3576.447
253.7769 3581.374
254.2590 3583.332
254.7411 3586.467
255.2232 3590.614
255.7053 3602.583
256.1875 3634.206
256.6696 3689.333
257.1517 3739.834
257.6338 3777.948
258.1159 3807.878
258.5981 3826.882
259.0802 3833.119
259.5623 3842.717
260.0444 3881.988
260.5265 3959.007
261.0086 4018.608
261.4908 4025.354
261.9729 4021.192
262.4550 4036.147
262.9371 4077.214
263.4192 4121.104
263.9013 4141.731
264.3835 4136.999
264.8656 4119.163
265.3477 4064.651
265.8298 4013.890
266.3119 4000.486
266.7940 4031.140
267.2762 4069.151
267.7583 4069.674
268.2404 4026.401
268.7225 3978.889
269.2046 3933.023
269.6867 3885.945
270.1689 3829.529
270.6510 3763.330
271.1331 3706.907
271.6152 3693.087
272.0973 3734.217
272.5794 3748.047
273.0616 3693.546
273.5437 3626.023
274.0258 3571.042
274.5079 3532.595
274.9900 3505.745
275.4721 3486.036
275.9543 3473.927
276.4364 3466.267
276.9185 3456.175
277.4006 3454.949
277.8827 3477.421
278.3648 3522.405
278.8470 3565.890
279.3291 3579.440
279.8112 3558.137
280.2933 3541.193
280.7754 3541.272
281.2575 3539.486
281.7397 3526.654
282.2218 3502.764
282.7039 3473.351
283.1860 3441.855
283.6681 3408.078
284.1502 3375.756
284.6324 3355.333
285.1145 3328.045
285.5966 3275.338
286.0787 3203.456
286.5608 3140.659
287.0429 3117.022
287.5251 3133.524
288.0072 3139.047
288.4893 3116.681
288.9714 3101.158
289.4535 3104.852
289.9356 3127.089
290.4178 3164.383
290.8999 3217.162
291.3820 3284.952
291.8641 3355.362
292.3462 3419.581
292.8283 3494.750
293.3105 3589.384
293.7926 3700.427
294.2747 3820.729
294.7568 3950.025
295.2389 4085.689
295.7210 4210.493
296.2032 4314.250
296.6853 4420.303
297.1674 4539.404
297.6495 4668.002
298.1316 4799.382
298.6137 4935.615
299.0959 5071.255
299.5780 5187.112
300.0601 5281.464
300.5422 5355.689
301.0243 5412.264
301.5064 5451.576
301.9886 5474.071
302.4707 5481.475
302.9528 5471.010
303.4349 5435.914
303.9170 5374.883
304.3991 5291.198
304.8813 5186.436
305.3634 5061.832
305.8455 4915.637
306.3276 4743.778
306.8097 4558.054
307.2918 4375.977
307.7740 4199.862
308.2561 4018.597
308.7382 3833.505
309.2203 3639.080
309.7024 3422.933
310.1845 3174.327
310.6667 2927.093
311.1488 2727.489
311.6309 2581.173
312.1130 2436.286
312.5951 2266.632
313.0772 2096.376
313.5594 1946.162
314.0415 1821.193
314.5236 1706.709
315.0057 1588.190
315.4878 1465.591
315.9699 1356.187
316.4521 1275.440
316.9342 1200.943
317.4163 1106.466
317.8984 988.9734
318.3805 882.9922
318.8626 819.9224
319.3448 792.8530
319.8269 761.3435
320.3090 717.5193
320.7911 667.5491
321.2732 616.6191
321.7553 564.7876
322.2375 514.7720
322.7196 463.8525
323.2017 415.2698
323.6838 379.0659
324.1659 358.7031
324.6480 345.8853
325.1302 337.8474
325.6123 332.6187
326.0944 319.8633
326.5765 286.6726
327.0586 246.8770
327.5407 224.0198
328.0229 222.3208
328.5050 224.9939
328.9871 220.8347
329.4692 210.6743
329.9513 196.5823
330.4334 172.6279
330.9156 148.6907
331.3977 136.7446
331.8798 137.0542
332.3619 137.8955
332.8440 129.3489
333.3261 115.9734
333.8083 114.0205
334.2904 143.5051
334.7725 167.0020
335.2546 151.8198
335.7367 105.7847
336.2188 67.47803
336.7010 56.76978
337.1831 66.43506
337.6652 73.36206
338.1473 78.47974
338.6294 80.00244
339.1115 70.94702
339.5937 57.92529
340.0758 58.29004
340.5579 81.55249
341.0400 113.5723
341.5221 123.0889
342.0042 102.0093
342.4864 81.16797
342.9685 64.77417
343.4506 52.20874
343.9327 44.72583
344.4148 42.69458
344.8969 40.08057
345.3791 27.49658
345.8612 2.716797
346.3433 22.57544
346.8254 18.85229
347.3075 13.52100
347.7896 28.64502
348.2718 64.48145
348.7539 99.90967
349.2360 113.3247
349.7181 100.3945
350.2002 91.30493
350.6823 81.19043
351.1645 78.52856
351.6466 93.10913
352.1287 119.7373
352.6108 143.4382
353.0929 152.9258
353.5750 149.0186
354.0572 147.8809
354.5393 147.1038
355.0214 151.6567
355.5035 167.2207
355.9856 187.9768
356.4677 206.0193
356.9499 217.3987
357.4320 222.1919
357.9141 220.3228
358.3962 207.1958
358.8783 193.4270
359.3604 178.6929
359.8426 164.6619
360.3247 153.2346
360.8068 145.0400
361.2889 137.9377
361.7710 128.5935
362.2531 115.8792
362.7353 103.7578
363.2174 89.42603
363.6995 77.89624
364.1816 76.14697
364.6637 82.87549
365.1458 86.68408
365.6280 73.00220
366.1101 39.87646
366.5922 15.33057
367.0743 13.12939
367.5564 5.623535
368.0385 25.53149
368.5207 73.21533
369.0028 116.1301
369.4849 136.2581
369.9670 141.0261
370.4491 159.2910
370.9312 195.2944
371.4134 236.6448
371.8955 277.6084
372.3776 319.2805
372.8597 362.7205
373.3418 407.5840
373.8239 455.6050
374.3061 510.8096
374.7882 573.8811
375.2703 635.9375
375.7524 688.8889
376.2345 741.5093
376.7166 806.4648
377.1988 888.7209
377.6809 971.4336
378.1630 1042.714
378.6451 1104.385
379.1272 1161.890
379.6093 1212.427
380.0915 1267.063
380.5736 1345.380
381.0557 1448.955
381.5378 1547.472
382.0199 1637.851
382.5020 1715.077
382.9842 1764.702
383.4663 1782.663
383.9484 1799.079
384.4305 1842.323
384.9126 1915.789
385.3947 1992.138
385.8769 2082.984
386.3590 2167.470
386.8411 2232.250
387.3232 2277.798
387.8053 2308.321
388.2874 2324.064
388.7696 2327.178
389.2517 2336.329
389.7338 2356.245
390.2159 2375.962
390.6980 2396.408
391.1801 2413.589
391.6623 2420.859
392.1444 2415.703
392.6265 2403.373
393.1086 2395.559
393.5907 2401.753
394.0728 2395.687
394.5550 2371.904
395.0371 2342.161
395.5192 2315.286
396.0013 2292.353
396.4834 2267.370
396.9655 2233.341
397.4477 2189.184
397.9298 2140.777
398.4119 2079.662
398.8940 2023.570
399.3761 1985.096
399.8582 1956.252
400.3404 1918.214
400.8225 1855.053
401.3046 1774.047
401.7867 1709.695
402.2688 1670.634
402.7509 1633.784
403.2331 1591.381
403.7152 1544.636
404.1973 1496.902
404.6794 1450.545
405.1615 1404.808
405.6436 1357.357
406.1258 1306.679
406.6079 1253.306
407.0900 1196.604
407.5721 1142.018
408.0542 1094.201
408.5363 1053.811
409.0185 1011.295
409.5006 956.9614
409.9827 894.6567
410.4648 837.0244
410.9469 787.2788
411.4290 742.5132
411.9112 698.9546
412.3933 657.0220
412.8754 620.9834
413.3575 597.4268
413.8396 574.5239
414.3217 542.0376
414.8039 500.8374
415.2860 457.2573
415.7681 414.3682
416.2502 373.4907
416.7323 337.4434
417.2144 302.8843
417.6966 276.3960
418.1787 264.6636
418.6608 260.4121
419.1429 252.2520
419.6250 236.4214
420.1071 218.3433
420.5893 206.9688
421.0714 204.5605
421.5535 204.9453
422.0356 216.4106
422.5177 222.4912
422.9998 206.2402
423.4820 172.8027
423.9641 145.5869
424.4462 144.8716
424.9283 169.4526
425.4104 190.7939
425.8925 207.1221
426.3747 221.9062
426.8568 232.6079
427.3389 243.4351
427.8210 261.1455
428.3031 289.8799
428.7852 323.6748
429.2674 347.8306
429.7495 356.8306
430.2316 375.9146
430.7137 422.8770
431.1958 475.4268
431.6779 517.9019
432.1601 547.9658
432.6422 575.5474
433.1243 605.0562
433.6064 637.5439
434.0885 680.4819
434.5706 738.6714
435.0528 798.6992
435.5349 845.4590
436.0170 883.8701
436.4991 931.3384
436.9812 995.4922
437.4633 1068.612
437.9455 1147.243
438.4276 1230.424
438.9097 1306.893
439.3918 1368.431
439.8739 1420.268
440.3560 1481.078
440.8382 1551.513
441.3203 1628.769
441.8024 1707.634
442.2845 1794.219
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