#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:48:10 +0300 (Thu, 07 Jun 2018) $
#$Revision: 971 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000431.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_1000431
loop_
_publ_author_name
'Tait, K. T.'
'Barkley, M. C.'
'Thompson, R. M.'
'Origlieri, M. J.'
'Evans, S. H.'
'Prewitt, C. T.'
'Yang, H.'
_publ_section_title
;
 Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada,
 and its structural relationship with whitlockite-type compounds Sample
 number R070654
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1065
_journal_page_last               1078
_journal_paper_doi               10.3749/canmin.49.4.1065
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source        '2 Tip Top mine, South Dakota, USA'
_chemical_formula_sum            'Al0.04 Ca9 F0.84 H0.16 Mg0.96 O27.16 P6.97'
_chemical_name_mineral           Bobdownsite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3394
_cell_length_b                   10.3394
_cell_length_c                   37.0836
_cell_volume                     3433.232
_exptl_crystal_density_diffrn    3.052
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 (Mg.96 Al.04) P6.97 O27.16 (F.84 H.16)'
_cod_database_code               9014798
_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            R110026.rod
_rod_data_source.block           3500000
_rod_database.code               1000431
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 9014798 COD http://www.crystallography.net/cod/9014798.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
178.2984 0.0000000E+00
178.7805 6.221558
179.2626 13.49097
179.7447 20.71582
180.2268 26.30847
180.7090 27.98853
181.1911 26.98645
181.6732 24.30383
182.1553 17.85425
182.6374 10.44873
183.1195 9.207886
183.6017 17.41187
184.0838 28.82263
184.5659 29.86218
185.0480 26.04419
185.5301 21.12512
186.0123 16.23828
186.4944 11.55005
186.9765 7.833252
187.4586 5.181885
187.9407 3.046875
188.4228 0.1611330
188.9050 4.194946
189.3871 6.049683
189.8692 4.169556
190.3513 1.131958
190.8334 9.812500
191.3155 23.11511
191.7977 36.41565
192.2798 40.88647
192.7619 36.57996
193.2440 32.68665
193.7261 35.01208
194.2082 42.88696
194.6904 48.37524
195.1725 50.78369
195.6546 51.34021
196.1367 51.84778
196.6188 52.29651
197.1009 52.97522
197.5831 54.35205
198.0652 56.44189
198.5473 57.40173
199.0294 56.85083
199.5115 55.47766
199.9937 54.76794
200.4758 54.80847
200.9579 54.70691
201.4400 53.81335
201.9221 52.03564
202.4042 50.63513
202.8864 49.95740
203.3685 49.38794
203.8506 47.24463
204.3327 43.14893
204.8148 38.98572
205.2969 35.81079
205.7791 33.74243
206.2612 31.60315
206.7433 28.93958
207.2254 26.44104
207.7075 26.39392
208.1896 29.79700
208.6718 32.77185
209.1539 32.91797
209.6360 29.54321
210.1181 26.90015
210.6002 25.34338
211.0823 24.62317
211.5645 23.73242
212.0466 22.04639
212.5287 21.80176
213.0108 24.79175
213.4929 32.33069
213.9750 38.21350
214.4572 42.01990
214.9393 44.01245
215.4214 44.75708
215.9035 43.46460
216.3856 42.52002
216.8678 43.67065
217.3499 48.34119
217.8320 50.12866
218.3141 47.26196
218.7962 41.65417
219.2783 39.65698
219.7605 42.77588
220.2426 46.62378
220.7247 48.89990
221.2068 49.18799
221.6889 48.94360
222.1710 47.99634
222.6532 46.61963
223.1353 45.70410
223.6174 45.65771
224.0995 45.47046
224.5816 44.45361
225.0637 41.81519
225.5459 40.55566
226.0280 41.27026
226.5101 43.33789
226.9922 44.74219
227.4743 45.13477
227.9564 45.44604
228.4386 46.27856
228.9207 48.20288
229.4028 49.06177
229.8849 48.52710
230.3670 46.95752
230.8492 45.33398
231.3313 43.41772
231.8134 41.80200
232.2955 40.70947
232.7776 39.99902
233.2597 40.32300
233.7419 42.52612
234.2240 45.59131
234.7061 46.57251
235.1882 44.21777
235.6703 41.77612
236.1524 40.38721
236.6346 40.40137
237.1167 41.50537
237.5988 44.30908
238.0809 47.97974
238.5630 50.58691
239.0451 51.49609
239.5273 52.18286
240.0094 53.11060
240.4915 54.00464
240.9736 55.88867
241.4557 59.67065
241.9378 63.96875
242.4200 65.77905
242.9021 63.65820
243.3842 61.27686
243.8663 59.98340
244.3484 60.06763
244.8306 60.36865
245.3127 60.96777
245.7948 61.72485
246.2769 62.14551
246.7590 60.97217
247.2411 61.26807
247.7233 65.09399
248.2054 74.58398
248.6875 79.53174
249.1696 77.62451
249.6517 72.71899
250.1338 71.11646
250.6160 74.24976
251.0981 78.18481
251.5802 81.91553
252.0623 85.64355
252.5444 88.17334
253.0265 88.58057
253.5087 88.54541
253.9908 90.62939
254.4729 96.17432
254.9550 101.2002
255.4371 104.5342
255.9192 105.9426
256.4014 107.1382
256.8835 107.6560
257.3656 108.4214
257.8477 110.9443
258.3298 116.5132
258.8120 121.0222
259.2941 123.1299
259.7762 122.6038
260.2583 122.6555
260.7404 123.2756
261.2225 124.4885
261.7047 126.5029
262.1868 129.7654
262.6689 132.5342
263.1510 134.0823
263.6331 134.4148
264.1152 136.5300
264.5974 141.9470
265.0795 146.7627
265.5616 146.1909
266.0437 137.8076
266.5258 132.3799
267.0079 132.4316
267.4901 137.3779
267.9722 142.1404
268.4543 147.2844
268.9364 151.3284
269.4185 152.6287
269.9006 150.4932
270.3828 149.0327
270.8649 148.9668
271.3470 150.2021
271.8291 151.7363
272.3112 153.2639
272.7933 155.5120
273.2755 159.1975
273.7576 164.5417
274.2397 169.4329
274.7218 173.7800
275.2039 177.3667
275.6860 179.2373
276.1682 178.8408
276.6503 178.6418
277.1324 180.6255
277.6145 184.9812
278.0966 188.7083
278.5787 191.0503
279.0609 193.0291
279.5430 197.3506
280.0251 204.6526
280.5072 211.5273
280.9893 215.8677
281.4715 217.6038
281.9536 219.7285
282.4357 222.6445
282.9178 225.1245
283.3999 224.7368
283.8820 221.4089
284.3642 217.2686
284.8463 212.7520
285.3284 207.8645
285.8105 204.0894
286.2926 201.5208
286.7747 199.2043
287.2569 196.0012
287.7390 191.9021
288.2211 187.1443
288.7032 182.0449
289.1853 176.3489
289.6674 168.3464
290.1496 157.6221
290.6317 147.5332
291.1138 142.9495
291.5959 143.0767
292.0780 141.6694
292.5602 136.5176
293.0423 128.6841
293.5244 119.2666
294.0065 108.1631
294.4886 99.31201
294.9707 98.88794
295.4529 104.2708
295.9350 105.5444
296.4171 97.92749
296.8992 86.92212
297.3813 83.26904
297.8634 86.38745
298.3456 89.42847
298.8277 86.76196
299.3098 80.22510
299.7919 73.57471
300.2740 67.20264
300.7561 61.77148
301.2383 58.87671
301.7204 58.07007
302.2025 57.23389
302.6846 55.67993
303.1667 53.13721
303.6488 48.48193
304.1310 40.63647
304.6131 33.59790
305.0952 32.79102
305.5773 36.24121
306.0594 38.59766
306.5415 35.96167
307.0237 31.33862
307.5058 27.85938
307.9879 25.90698
308.4700 24.50684
308.9521 22.97485
309.4343 21.46606
309.9164 20.25659
310.3985 19.64795
310.8806 19.19385
311.3627 18.60352
311.8448 17.90625
312.3270 17.08838
312.8091 15.79858
313.2912 14.47144
313.7733 13.62817
314.2554 14.75439
314.7375 15.36548
315.2197 13.46704
315.7018 9.421387
316.1839 6.310791
316.6660 5.376709
317.1481 6.050293
317.6302 7.994873
318.1124 13.59326
318.5945 17.39038
319.0766 16.31543
319.5587 11.68384
320.0408 8.084473
320.5229 7.670654
321.0051 8.171875
321.4872 8.392090
321.9693 8.188965
322.4514 7.577637
322.9335 6.161621
323.4156 4.371582
323.8978 3.039063
324.3799 2.384277
324.8620 2.147949
325.3441 2.243896
325.8262 2.618652
326.3083 3.425049
326.7905 6.023193
327.2726 8.639404
327.7547 9.043945
328.2368 4.763428
328.7189 0.7907710
329.2010 1.990967
329.6832 3.510254
330.1653 4.538086
330.6474 4.673828
331.1295 4.604004
331.6116 4.923828
332.0938 6.361816
332.5759 6.985352
333.0580 6.076660
333.5401 3.951660
334.0222 3.327637
334.5043 5.422119
334.9865 7.326904
335.4686 6.927979
335.9507 2.609131
336.4328 0.5231930
336.9149 1.695313
337.3970 4.928955
337.8792 7.228760
338.3613 8.670410
338.8434 8.979492
339.3255 7.423828
339.8076 3.479736
340.2898 1.610840
340.7719 2.187500
341.2540 4.063232
341.7361 5.809814
342.2182 7.469971
342.7003 8.475586
343.1825 8.548096
343.6646 7.761963
344.1467 6.528809
344.6288 4.685059
345.1109 3.121826
345.5930 3.314453
346.0752 5.025146
346.5573 5.274902
347.0394 2.562744
347.5215 1.328857
348.0036 1.922363
348.4857 0.7248540
348.9679 3.087646
349.4500 1.967285
349.9321 1.548096
350.4142 4.425049
350.8963 6.342041
351.3784 7.188965
351.8606 6.029053
352.3427 3.397217
352.8248 1.283936
353.3069 1.532227
353.7890 2.695313
354.2711 2.503418
354.7533 0.5942380
355.2354 0.8920900
355.7175 0.6647950
356.1996 3.811523
356.6817 6.013672
357.1638 5.846436
357.6460 4.577393
358.1281 2.501709
358.6102 0.2204590
359.0923 1.809082
359.5744 0.3068850
360.0565 2.399658
360.5387 4.494873
361.0208 5.407959
361.5029 5.732422
361.9850 5.583740
362.4671 5.028809
362.9492 4.228027
363.4314 2.977539
363.9135 1.699463
364.3956 0.6577150
364.8777 2.7832000E-02
365.3598 0.6574710
365.8419 1.622070
366.3241 2.659180
366.8062 3.466309
367.2883 4.432373
367.7704 4.760742
368.2526 3.880371
368.7347 1.392090
369.2168 1.8310999E-02
369.6989 1.256104
370.1810 2.718750
370.6631 2.379883
371.1453 1.224121
371.6274 4.441650
372.1095 6.602539
372.5916 7.969727
373.0737 10.29858
373.5558 14.51221
374.0380 18.26514
374.5201 20.11353
375.0022 19.18384
375.4843 19.27686
375.9664 20.44946
376.4485 22.70166
376.9307 26.65161
377.4128 32.79248
377.8949 38.23438
378.3770 41.04541
378.8591 41.45679
379.3412 45.09692
379.8234 52.54565
380.3055 60.96924
380.7876 67.11963
381.2697 71.13843
381.7518 74.35156
382.2339 76.36133
382.7161 78.43628
383.1982 84.43042
383.6803 94.16626
384.1624 103.9548
384.6445 109.0769
385.1266 112.1108
385.6088 120.1592
386.0909 135.1318
386.5730 152.1780
387.0551 165.2966
387.5372 175.7573
388.0193 187.3154
388.5015 202.3115
388.9836 219.1091
389.4657 235.9736
389.9478 252.7200
390.4299 269.9224
390.9120 287.6614
391.3942 306.3906
391.8763 326.1924
392.3584 347.4458
392.8405 369.1958
393.3226 389.9827
393.8047 410.8225
394.2869 435.0654
394.7690 465.8735
395.2511 498.8206
395.7332 531.1055
396.2154 560.8416
396.6975 593.0469
397.1796 629.7493
397.6617 670.1096
398.1438 711.9119
398.6259 754.0310
399.1081 798.3630
399.5902 846.2566
400.0723 898.4688
400.5544 949.0059
401.0365 994.6108
401.5186 1041.250
402.0008 1093.588
402.4829 1156.021
402.9650 1216.550
403.4471 1274.266
403.9292 1329.061
404.4113 1380.775
404.8935 1432.600
405.3756 1475.472
405.8577 1503.693
406.3398 1515.768
406.8219 1523.113
407.3040 1527.452
407.7862 1524.714
408.2683 1508.419
408.7504 1478.482
409.2325 1440.097
409.7146 1392.893
410.1967 1339.423
410.6789 1284.315
411.1610 1227.542
411.6431 1170.513
412.1252 1113.416
412.6073 1057.272
413.0894 1005.369
413.5716 959.5347
414.0537 917.9934
414.5358 879.1931
415.0179 843.4863
415.5000 810.8076
415.9821 780.8562
416.4643 754.3699
416.9464 733.3291
417.4285 718.2866
417.9106 703.7183
418.3927 685.7915
418.8748 666.2891
419.3570 647.6460
419.8391 628.9761
420.3212 612.7629
420.8033 601.4280
421.2854 593.9355
421.7675 585.1333
422.2497 571.1946
422.7318 557.2925
423.2139 546.4082
423.6960 540.1069
424.1781 534.2632
424.6602 527.6160
425.1424 521.5046
425.6245 517.9448
426.1066 517.6670
426.5887 519.1304
427.0709 522.1575
427.5530 526.7053
428.0351 532.0837
428.5172 538.8333
428.9993 545.7979
429.4814 552.3958
429.9636 558.9993
430.4457 563.5535
430.9278 565.5200
431.4099 565.6814
431.8920 566.0024
432.3741 566.7139
432.8563 565.8403
433.3384 562.1187
433.8205 555.8706
434.3026 549.7021
434.7847 543.7671
435.2668 536.6033
435.7490 526.0176
436.2311 512.7717
436.7132 499.9871
437.1953 488.9080
437.6774 478.0200
438.1595 464.7104
438.6417 449.4998
439.1238 434.5232
439.6059 420.2998
440.0880 407.3811
440.5701 396.9639
441.0522 389.5540
441.5344 381.7954
442.0165 370.2351
442.4986 357.5457
442.9807 347.0496
443.4628 341.4673
443.9449 336.6829
444.4271 330.8879
444.9092 324.3733
445.3913 318.9348
445.8734 315.0833
446.3555 312.4133
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447.3198 311.5527
447.8019 311.6509
448.2840 310.3789
448.7661 308.8457
449.2482 308.5854
449.7303 309.8394
450.2125 311.8721
450.6946 314.7981
451.1767 318.5688
451.6588 321.8020
452.1409 324.3328
452.6230 326.7083
453.1052 329.3240
453.5873 332.0847
454.0694 334.0752
454.5515 335.1108
455.0337 336.0593
455.5158 337.7974
455.9979 340.2627
456.4800 343.5903
456.9621 349.8936
457.4442 356.2930
457.9264 355.3628
458.4085 347.5596
458.8906 339.3125
459.3727 336.6382
459.8548 336.5850
460.3369 334.8682
460.8191 330.7043
461.3012 325.3108
461.7833 318.3064
462.2654 310.4758
462.7475 303.6086
463.2296 298.7007
463.7118 295.0276
464.1939 292.8794
464.6760 292.2190
465.1581 289.9561
465.6402 283.3169
466.1223 275.6013
466.6045 269.1926
467.0866 267.3108
467.5687 263.1643
468.0508 254.0278
468.5329 242.5957
469.0150 234.8232
469.4972 232.1064
469.9793 231.1155
470.4614 231.7385
470.9435 234.2332
471.4256 233.3394
471.9077 228.4358
472.3899 221.4990
472.8720 213.3833
473.3541 203.7065
473.8362 197.2158
474.3183 195.3457
474.8004 195.6606
475.2826 192.9180
475.7647 187.3723
476.2468 182.7278
476.7289 181.3569
477.2110 182.0928
477.6931 182.6506
478.1753 182.9937
478.6574 182.8064
479.1395 180.3950
479.6216 177.6738
480.1037 177.6907
480.5858 182.2412
481.0680 187.8401
481.5501 193.0457
482.0322 197.5662
482.5143 200.7021
482.9964 201.4585
483.4786 201.4626
483.9607 201.5193
484.4428 201.7246
484.9249 201.4460
485.4070 200.4883
485.8892 199.0820
486.3713 197.4248
486.8534 197.1250
487.3355 194.1985
487.8176 187.5168
488.2997 178.4917
488.7819 169.8044
489.2640 161.0911
489.7461 153.5190
490.2282 148.2817
490.7103 145.0066
491.1924 137.7524
491.6746 125.7197
492.1567 112.7422
492.6388 101.8181
493.1209 92.76880
493.6030 85.34546
494.0851 79.52710
494.5673 74.89771
495.0494 71.99268
495.5315 70.07227
496.0136 66.57104
496.4957 57.91431
496.9778 48.46973
497.4600 43.81592
497.9421 43.49658
498.4242 42.52808
498.9063 37.81738
499.3884 31.23169
499.8705 23.79224
500.3527 14.36133
500.8348 7.592285
501.3169 7.493896
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1301.149 0.1796880
1301.631 1.924805
1302.114 4.9805000E-02
1302.596 0.0000000E+00
