#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:35:42 +0300 (Thu, 24 May 2018) $
#$Revision: 755 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000259.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_1000259
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 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            R070587.rod
_rod_data_source.block           3500000
_rod_database.code               1000259
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
133.4597 0.0000000E+00
133.9418 2.741699
134.4240 15.82422
134.9061 54.49219
135.3882 94.10181
135.8703 127.0500
136.3524 153.3792
136.8345 189.6543
137.3167 238.2900
137.7988 289.5737
138.2809 332.2280
138.7630 366.6753
139.2451 392.8311
139.7272 405.4536
140.2094 398.4668
140.6915 407.8989
141.1736 437.1064
141.6557 480.4600
142.1378 528.3579
142.6199 585.7217
143.1021 630.5383
143.5842 631.9727
144.0663 607.0630
144.5484 600.5376
145.0305 621.5776
145.5126 664.4624
145.9948 690.7100
146.4769 693.5237
146.9590 686.1230
147.4411 677.7095
147.9232 663.9546
148.4053 654.5801
148.8875 651.4019
149.3696 655.2891
149.8517 660.7646
150.3338 674.8149
150.8159 688.4551
151.2980 691.1680
151.7802 673.6143
152.2623 664.8267
152.7444 669.4175
153.2265 688.7603
153.7086 700.1248
154.1908 685.1875
154.6729 668.8716
155.1550 659.7480
155.6371 665.4824
156.1192 671.9592
156.6013 668.2957
157.0834 660.0020
157.5656 641.7075
158.0477 606.9246
158.5298 558.4668
159.0119 512.9880
159.4940 474.3601
159.9761 441.9478
160.4583 415.1213
160.9404 394.8870
161.4225 379.3823
161.9046 373.0081
162.3867 376.9663
162.8688 370.1484
163.3510 331.5317
163.8331 278.2676
164.3152 234.5195
164.7973 223.2673
165.2794 216.8994
165.7615 193.2520
166.2437 142.4761
166.7258 97.84277
167.2079 87.98877
167.6900 101.6357
168.1721 110.4443
168.6542 98.15283
169.1364 76.67285
169.6185 47.78809
170.1006 12.80078
170.5827 17.60156
171.0648 42.70508
171.5469 62.04004
172.0291 77.31152
172.5112 93.17603
172.9933 105.5249
173.4754 107.7998
173.9575 86.49072
174.4396 60.69458
174.9218 57.19360
175.4039 76.46094
175.8860 94.74316
176.3681 87.65527
176.8502 62.64673
177.3323 39.22021
177.8144 28.57861
178.2966 24.15039
178.7787 13.84033
179.2608 3.904297
179.7429 22.94824
180.2250 31.78076
180.7071 33.28662
181.1893 41.89062
181.6714 70.73389
182.1535 112.8447
182.6356 150.7891
183.1177 181.4995
183.5998 208.2085
184.0820 230.5146
184.5641 249.2280
185.0462 277.6543
185.5283 337.0962
186.0104 418.4526
186.4925 480.6953
186.9747 510.5522
187.4568 518.9058
187.9389 529.2939
188.4210 541.6191
188.9031 557.2188
189.3852 580.0508
189.8674 609.2036
190.3495 633.9917
190.8316 651.9175
191.3137 660.6655
191.7958 663.8115
192.2779 662.3433
192.7601 652.0186
193.2422 620.1055
193.7243 565.7842
194.2064 520.3389
194.6885 506.0161
195.1706 520.9727
195.6528 506.9756
196.1349 456.9624
196.6170 389.3218
197.0991 334.6216
197.5812 294.2070
198.0633 260.3062
198.5455 230.5947
199.0276 205.1904
199.5097 180.5811
199.9918 157.1953
200.4739 133.8467
200.9560 104.7144
201.4381 67.06396
201.9203 35.04297
202.4024 23.23096
202.8845 36.36816
203.3666 33.98145
203.8487 1.712402
204.3308 56.80518
204.8130 47.07617
205.2951 56.22559
205.7772 158.5840
206.2593 165.6055
206.7414 49.20166
207.2235 41.53955
207.7057 70.65234
208.1878 40.81934
208.6699 19.35059
209.1520 10.07178
209.6341 3.348633
210.1162 11.43066
210.5984 34.81592
211.0805 64.03125
211.5626 97.17969
212.0447 133.5576
212.5268 183.7065
213.0089 254.4106
213.4911 332.9233
213.9732 396.2524
214.4553 436.8784
214.9374 479.1890
215.4195 531.6577
215.9016 594.5000
216.3838 664.1182
216.8659 739.1567
217.3480 821.8286
217.8301 919.3892
218.3122 1040.142
218.7943 1161.980
219.2765 1275.765
219.7586 1379.835
220.2407 1479.768
220.7228 1571.095
221.2049 1659.387
221.6870 1767.912
222.1691 1904.844
222.6513 2049.364
223.1334 2187.155
223.6155 2315.708
224.0976 2445.735
224.5797 2576.428
225.0618 2708.405
225.5440 2859.714
226.0261 3043.090
226.5082 3226.309
226.9903 3379.181
227.4724 3482.575
227.9545 3597.361
228.4367 3735.155
228.9188 3896.922
229.4009 4046.533
229.8830 4176.013
230.3651 4299.538
230.8472 4429.156
231.3294 4569.132
231.8115 4709.550
232.2936 4851.746
232.7757 4997.198
233.2578 5115.477
233.7399 5197.100
234.2221 5261.512
234.7042 5335.444
235.1863 5433.984
235.6684 5515.910
236.1505 5568.437
236.6326 5587.624
237.1148 5597.579
237.5969 5598.368
238.0790 5589.221
238.5611 5571.068
239.0432 5555.465
239.5253 5511.969
240.0075 5426.461
240.4896 5284.063
240.9717 5141.115
241.4538 4989.621
241.9359 4840.552
242.4180 4717.117
242.9002 4640.485
243.3823 4557.581
243.8644 4443.810
244.3465 4276.272
244.8286 4128.517
245.3107 4004.678
245.7928 3899.565
246.2750 3800.911
246.7571 3708.582
247.2392 3622.140
247.7213 3540.173
248.2034 3459.353
248.6855 3393.200
249.1677 3345.714
249.6498 3313.446
250.1319 3284.078
250.6140 3261.337
251.0961 3236.065
251.5782 3199.361
252.0604 3136.289
252.5425 3097.271
253.0246 3097.405
253.5067 3127.578
253.9888 3131.483
254.4709 3090.858
254.9531 3049.334
255.4352 3039.874
255.9173 3080.981
256.3994 3109.235
256.8815 3109.514
257.3636 3086.428
257.8458 3091.764
258.3279 3141.344
258.8100 3196.500
259.2921 3224.479
259.7742 3216.568
260.2563 3203.716
260.7385 3189.122
261.2206 3172.897
261.7027 3159.351
262.1848 3147.071
262.6669 3138.484
263.1490 3136.673
263.6312 3144.974
264.1133 3147.740
264.5954 3140.846
265.0775 3124.166
265.5596 3109.379
266.0417 3104.198
266.5239 3093.492
267.0060 3056.700
267.4881 2982.454
267.9702 2916.747
268.4523 2874.179
268.9344 2854.700
269.4166 2826.863
269.8987 2787.362
270.3808 2744.565
270.8629 2709.623
271.3450 2684.996
271.8271 2657.542
272.3093 2623.733
272.7914 2583.285
273.2735 2535.770
273.7556 2475.205
274.2377 2417.507
274.7198 2389.772
275.2020 2397.747
275.6841 2402.502
276.1662 2389.374
276.6483 2358.927
277.1304 2328.007
277.6125 2294.660
278.0946 2264.533
278.5768 2242.140
279.0589 2227.168
279.5410 2225.039
280.0231 2246.771
280.5052 2290.143
280.9873 2309.026
281.4695 2298.284
281.9516 2275.337
282.4337 2265.634
282.9158 2269.055
283.3979 2269.921
283.8800 2259.462
284.3622 2239.466
284.8443 2227.035
285.3264 2223.646
285.8085 2223.507
286.2906 2219.009
286.7727 2209.621
287.2549 2194.558
287.7370 2165.896
288.2191 2129.355
288.7012 2116.347
289.1833 2131.454
289.6654 2160.009
290.1476 2180.566
290.6297 2194.201
291.1118 2213.999
291.5939 2245.779
292.0760 2288.203
292.5581 2341.991
293.0403 2411.210
293.5224 2478.425
294.0045 2511.969
294.4866 2518.088
294.9687 2535.487
295.4508 2598.490
295.9330 2687.090
296.4151 2751.522
296.8972 2783.770
297.3793 2805.340
297.8614 2841.659
298.3435 2889.871
298.8257 2938.327
299.3078 2986.740
299.7899 3029.651
300.2720 3055.697
300.7541 3062.230
301.2362 3058.661
301.7184 3050.451
302.2005 3038.302
302.6826 3024.865
303.1647 3030.328
303.6468 3030.264
304.1289 2988.223
304.6111 2894.504
305.0932 2788.158
305.5753 2703.944
306.0574 2632.257
306.5395 2550.232
307.0216 2434.819
307.5038 2307.922
307.9859 2190.463
308.4680 2084.570
308.9501 1981.779
309.4322 1878.202
309.9143 1772.292
310.3965 1665.006
310.8786 1545.728
311.3607 1430.796
311.8428 1335.650
312.3249 1264.781
312.8070 1198.337
313.2892 1124.004
313.7713 1046.769
314.2534 974.0632
314.7355 909.5540
315.2176 850.9651
315.6997 798.1111
316.1819 752.6694
316.6640 706.2031
317.1461 650.7393
317.6282 593.2568
318.1103 543.4590
318.5924 511.6328
319.0746 482.5972
319.5567 448.3088
320.0388 405.3074
320.5209 370.9858
321.0030 358.4202
321.4851 354.1980
321.9673 341.4324
322.4494 305.8796
322.9315 271.7498
323.4136 244.3057
323.8957 222.8657
324.3778 212.9492
324.8599 229.6765
325.3420 253.1753
325.8242 260.7019
326.3063 235.1501
326.7884 209.1230
327.2705 188.5820
327.7526 174.1365
328.2347 162.5994
328.7169 153.5305
329.1990 147.5566
329.6811 145.7065
330.1632 153.5464
330.6453 157.9910
331.1274 148.4167
331.6096 154.1531
332.0917 154.4873
332.5738 149.7031
333.0559 124.7930
333.5380 125.6184
334.0201 115.9717
334.5023 105.7842
334.9844 109.9016
335.4665 87.32959
335.9486 90.98242
336.4307 83.99878
336.9128 81.70703
337.3950 68.87036
337.8771 59.12939
338.3592 59.68726
338.8413 54.34424
339.3234 39.80225
339.8055 34.10083
340.2877 40.46313
340.7698 44.68042
341.2519 38.61694
341.7340 21.82739
342.2161 4.295898
342.6982 13.95776
343.1804 30.71704
343.6625 37.14502
344.1446 32.32275
344.6267 27.01343
345.1088 29.17969
345.5909 38.24683
346.0731 50.92529
346.5552 68.18970
347.0373 86.72095
347.5194 101.5015
348.0015 112.4734
348.4836 119.7639
348.9658 121.2114
349.4479 119.0220
349.9300 118.9556
350.4121 122.9692
350.8942 127.5715
351.3763 126.2156
351.8585 120.7651
352.3406 119.4834
352.8227 134.2893
353.3048 153.9431
353.7869 161.5732
354.2690 151.0105
354.7512 138.2380
355.2333 136.4983
355.7154 142.7983
356.1975 150.0544
356.6796 158.3757
357.1617 163.8909
357.6439 163.9404
358.1260 158.4858
358.6081 146.1052
359.0902 116.8882
359.5723 81.19507
360.0544 56.42212
360.5366 58.73999
361.0187 66.01465
361.5008 70.03735
361.9829 71.60205
362.4650 60.93848
362.9471 22.72363
363.4293 25.67578
363.9114 62.88550
364.3935 74.21069
364.8756 83.42114
365.3577 94.21997
365.8398 105.0601
366.3220 129.6187
366.8041 175.7092
367.2862 232.8193
367.7683 291.1160
368.2504 363.5334
368.7325 421.6934
369.2146 454.8887
369.6967 462.5796
370.1789 486.3774
370.6610 530.4653
371.1431 585.3655
371.6252 644.2292
372.1073 708.7974
372.5894 773.6938
373.0716 838.0417
373.5537 902.7275
374.0358 971.7778
374.5179 1047.120
375.0000 1122.492
375.4821 1192.148
375.9643 1256.051
376.4464 1318.630
376.9285 1378.306
377.4106 1439.874
377.8927 1518.676
378.3748 1619.077
378.8570 1714.710
379.3391 1788.594
379.8212 1842.517
380.3033 1900.851
380.7854 1964.390
381.2675 2033.647
381.7497 2111.743
382.2318 2198.513
382.7139 2280.350
383.1960 2352.487
383.6781 2415.172
384.1602 2464.246
384.6424 2498.365
385.1245 2528.727
385.6066 2568.193
386.0887 2614.059
386.5708 2656.874
387.0529 2690.615
387.5351 2721.282
388.0172 2756.978
388.4993 2798.077
388.9814 2832.654
389.4635 2857.926
389.9456 2871.421
390.4278 2869.847
390.9099 2844.562
391.3920 2810.461
391.8741 2770.586
392.3562 2725.860
392.8383 2685.980
393.3205 2654.146
393.8026 2628.322
394.2847 2606.268
394.7668 2606.315
395.2489 2589.490
395.7310 2539.524
396.2132 2464.078
396.6953 2393.632
397.1774 2338.876
397.6595 2285.064
398.1416 2225.091
398.6237 2147.859
399.1059 2081.669
399.5880 2032.568
400.0701 1992.647
400.5522 1944.776
401.0343 1886.003
401.5164 1824.156
401.9986 1761.034
402.4807 1695.279
402.9628 1636.945
403.4449 1592.233
403.9270 1546.603
404.4091 1472.695
404.8913 1360.805
405.3734 1264.209
405.8555 1205.490
406.3376 1180.516
406.8197 1144.087
407.3018 1096.246
407.7840 1038.849
408.2661 965.1348
408.7482 877.9131
409.2303 809.8955
409.7124 778.7388
410.1945 765.4878
410.6767 726.1812
411.1588 662.0298
411.6409 597.1206
412.1230 549.5366
412.6051 515.4307
413.0872 486.0186
413.5693 460.0947
414.0515 436.0176
414.5336 410.6162
415.0157 385.3770
415.4978 364.8604
415.9799 364.6831
416.4620 363.6006
416.9442 338.1479
417.4263 276.9370
417.9084 224.4165
418.3905 211.3604
418.8726 219.3799
419.3547 221.1792
419.8369 200.8535
420.3190 179.5054
420.8011 164.6899
421.2832 155.4941
421.7653 155.2817
422.2474 172.7559
422.7296 195.8286
423.2117 214.0977
423.6938 230.8252
424.1759 237.5771
424.6580 226.4736
425.1401 200.4956
425.6223 190.2305
426.1044 201.4785
426.5865 222.1362
427.0686 247.2700
427.5507 281.6191
428.0328 305.7920
428.5150 313.0200
428.9971 312.1318
429.4792 325.5742
429.9613 355.2183
430.4434 392.7896
430.9255 434.7539
431.4077 481.0503
431.8898 537.9751
432.3719 609.8652
432.8540 678.0742
433.3361 705.7871
433.8182 699.1099
434.3004 707.0220
434.7825 759.4883
435.2646 835.6987
435.7467 889.6001
436.2288 921.4570
436.7109 958.1558
437.1931 1025.603
437.6752 1113.125
438.1573 1202.237
438.6394 1293.908
439.1215 1379.021
439.6036 1438.675
440.0858 1481.850
440.5679 1543.537
441.0500 1650.926
441.5321 1778.243
442.0142 1908.182
442.4963 2042.362
442.9785 2166.576
443.4606 2258.100
443.9427 2338.937
444.4248 2447.229
444.9069 2619.278
445.3890 2792.424
445.8712 2944.521
446.3533 3064.960
446.8354 3205.774
447.3175 3368.617
447.7996 3550.383
448.2817 3751.494
448.7639 3979.628
449.2460 4212.198
449.7281 4441.375
450.2102 4672.346
450.6923 4943.736
451.1744 5264.920
451.6566 5606.602
452.1387 5943.689
452.6208 6276.894
453.1029 6628.180
453.5850 6992.781
454.0671 7384.719
454.5493 7827.324
455.0314 8323.328
455.5135 8855.337
455.9956 9415.736
456.4777 10007.60
456.9598 10655.25
457.4420 11357.68
457.9240 12102.83
458.4062 12881.54
458.8883 13697.42
459.3704 14538.62
459.8525 15401.57
460.3346 16299.62
460.8167 17253.59
461.2989 18268.67
461.7810 19284.26
462.2631 20293.61
462.7452 21302.78
463.2273 22311.26
463.7094 23300.53
464.1916 24340.84
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1284.754 0.0000000E+00
