#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:42:17 +0300 (Thu, 26 Apr 2018) $
#$Revision: 514 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000066.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_1000066
loop_
_publ_author_name
'Yakubovich, O. V.'
'Massa, W.'
'Liferovich, R. P.'
'Pakhomovsky, Y. A.'
_publ_section_title
;
 The crystal structure of bakhchisaraitsevite,
 [Na2(H2O)2]{(Mg4.5Fe0.5)(PO4)4(H2O)5}, a new mineral species of
 hydrothermal origin from the Kovdor phoscorite - carbonatite complex,
 Russia Locality: Kovdor phoscorite - carbonatite complex, Russia
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              831
_journal_page_last               838
_journal_paper_doi               10.2113/gscanmin.38.4.831
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        R060607
_chemical_formula_sum            'Fe0.528 H15 Mg4.472 Na2 O23 P4'
_chemical_name_mineral           Bakhchisaraitsevite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.01
_cell_angle_gamma                90
_cell_length_a                   8.3086
_cell_length_b                   12.906
_cell_length_c                   17.486
_cell_volume                     1833.995
_exptl_crystal_density_diffrn    2.503
_cod_original_cell_volume        1833.996
_cod_original_formula_sum        '(Mg4.472 Fe.528) P4 Na2 O23 H15'
_cod_database_code               9004595
_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            R060607.rod
_rod_data_source.block           3500000
_rod_database.code               1000066
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 9004595 COD http://www.crystallography.net/cod/9004595.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
93.97052 0.0000000E+00
94.45264 3.377197
94.93475 5.124512
95.41687 6.092896
95.89898 8.406006
96.38110 12.76880
96.86321 14.32324
97.34533 11.76709
97.82745 4.825562
98.30956 0.3774410
98.79168 0.1785890
99.27380 0.6467290
99.75591 2.422363
100.2380 4.699402
100.7201 6.758362
101.2023 8.524719
101.6844 10.31708
102.1665 11.27362
102.6486 9.957214
103.1307 8.171570
103.6128 7.839600
104.0950 9.097168
104.5771 11.15649
105.0592 13.59998
105.5413 16.33142
106.0234 19.57910
106.5055 23.86176
106.9877 29.06995
107.4698 34.17914
107.9519 40.17578
108.4340 43.78912
108.9161 43.08075
109.3982 38.72839
109.8804 32.87213
110.3625 27.77802
110.8446 24.54718
111.3267 24.58948
111.8088 26.97583
112.2909 28.32129
112.7731 28.63672
113.2552 28.69440
113.7373 28.71967
114.2194 30.12799
114.7015 33.32446
115.1836 35.78229
115.6658 38.15692
116.1479 40.00110
116.6300 40.61450
117.1121 39.72797
117.5942 37.64038
118.0763 34.75183
118.5584 30.90869
119.0406 27.20880
119.5227 23.34784
120.0048 19.53833
120.4869 16.92676
120.9690 16.72614
121.4511 17.92029
121.9333 18.02289
122.4154 16.76581
122.8975 15.73645
123.3796 14.82123
123.8617 14.07727
124.3438 13.38983
124.8260 13.75732
125.3081 13.93121
125.7902 12.49390
126.2723 8.632568
126.7544 3.442444
127.2365 0.6550900
127.7187 3.829895
128.2008 5.451233
128.6829 5.033752
129.1650 3.298096
129.6471 1.030640
130.1292 1.457214
130.6114 4.055847
131.0935 5.231201
131.5756 3.368286
132.0577 1.574158
132.5398 0.6590580
133.0219 0.4210210
133.5041 0.2102660
133.9862 0.6155400
134.4683 2.296204
134.9504 3.071350
135.4325 2.516602
135.9146 1.613281
136.3968 0.8255620
136.8789 0.2368160
137.3610 0.2075200
137.8431 0.5117800
138.3252 0.5912480
138.8073 1.167725
139.2895 2.549500
139.7716 4.270935
140.2537 6.068359
140.7358 8.023132
141.2179 9.571045
141.7000 9.945801
142.1821 9.291443
142.6643 8.131287
143.1464 6.306519
143.6285 4.105652
144.1106 2.305298
144.5927 0.9586180
145.0748 0.3287350
145.5570 0.6026000
146.0391 1.790710
146.5212 3.131836
147.0033 4.110474
147.4854 4.740601
147.9675 4.854126
148.4497 3.997742
148.9318 2.836914
149.4139 1.735107
149.8960 0.7698360
150.3781 0.3004150
150.8602 1.903687
151.3424 4.526245
151.8245 3.777588
152.3066 2.909302
152.7887 1.569519
153.2708 0.8759160
153.7529 4.624634
154.2351 8.857574
154.7172 11.50922
155.1993 10.82870
155.6814 10.53979
156.1635 11.49066
156.6456 12.74707
157.1278 13.10535
157.6099 11.91803
158.0920 9.601929
158.5741 7.901184
159.0562 6.749115
159.5383 6.149200
160.0205 6.377594
160.5026 7.166473
160.9847 8.036560
161.4668 8.865112
161.9489 9.502350
162.4310 9.420624
162.9131 8.125488
163.3953 6.676025
163.8774 5.612549
164.3595 4.916382
164.8416 4.465118
165.3237 4.218842
165.8058 4.194397
166.2880 4.356781
166.7701 4.729645
167.2522 5.216797
167.7343 5.823547
168.2164 6.627472
168.6985 7.175323
169.1807 6.707611
169.6628 5.972931
170.1449 5.945068
170.6270 7.275146
171.1091 9.355255
171.5912 10.84845
172.0734 11.71704
172.5555 12.01620
173.0376 11.48734
173.5197 10.55597
174.0018 9.818542
174.4839 9.666077
174.9661 9.990601
175.4482 10.15414
175.9303 9.896179
176.4124 9.762085
176.8945 9.859070
177.3766 10.17484
177.8588 10.69312
178.3409 11.42392
178.8230 12.39609
179.3051 13.39926
179.7872 14.48532
180.2693 15.50937
180.7515 16.46075
181.2336 17.31830
181.7157 18.02814
182.1978 18.52756
182.6799 18.80539
183.1620 19.08942
183.6441 18.66742
184.1263 18.76804
184.6084 20.45517
185.0905 23.37854
185.5726 25.98892
186.0547 26.84897
186.5368 25.77786
187.0190 25.58798
187.5011 27.20450
187.9832 29.07867
188.4653 29.90820
188.9474 29.52136
189.4296 28.74872
189.9117 28.31781
190.3938 28.27313
190.8759 28.61102
191.3580 30.10663
191.8401 31.59451
192.3223 31.43271
192.8044 29.23703
193.2865 26.91345
193.7686 26.69690
194.2507 27.93033
194.7328 28.62067
195.2150 27.34570
195.6971 25.22751
196.1792 24.57138
196.6613 25.93372
197.1434 28.06201
197.6255 30.39624
198.1077 32.76038
198.5898 34.59686
199.0719 35.43738
199.5540 35.46017
200.0361 35.31879
200.5182 34.32956
201.0004 34.24622
201.4825 36.30356
201.9646 39.90558
202.4467 43.57590
202.9288 46.27301
203.4109 48.07932
203.8930 50.03467
204.3752 51.99142
204.8573 54.28461
205.3394 57.34326
205.8215 60.85629
206.3036 64.12122
206.7857 66.47043
207.2679 67.84494
207.7500 69.48157
208.2321 72.26279
208.7142 74.43448
209.1963 74.84113
209.6784 74.15643
210.1606 73.71536
210.6427 74.78986
211.1248 77.57281
211.6069 79.94846
212.0890 81.98563
212.5711 83.58493
213.0533 84.31030
213.5354 84.45300
214.0175 84.87561
214.4996 86.46985
214.9817 89.54535
215.4638 91.52905
215.9460 91.69968
216.4281 91.67917
216.9102 92.11935
217.3923 93.09860
217.8744 94.45792
218.3565 96.00974
218.8387 97.73608
219.3208 100.3070
219.8029 104.3113
220.2850 108.5746
220.7671 112.7056
221.2492 116.5565
221.7314 119.6379
222.2135 121.2631
222.6956 121.3364
223.1777 122.5370
223.6598 125.8714
224.1419 129.5831
224.6240 132.3406
225.1062 134.0939
225.5883 135.6697
226.0704 137.9203
226.5525 140.5537
227.0346 142.0005
227.5167 141.2827
227.9989 139.9016
228.4810 139.2258
228.9631 139.3526
229.4452 139.6931
229.9273 140.1330
230.4094 140.3612
230.8916 139.6392
231.3737 137.2206
231.8558 134.1666
232.3379 131.7554
232.8200 130.1145
233.3021 128.3242
233.7843 125.1756
234.2664 121.5703
234.7485 119.0060
235.2306 118.4355
235.7127 118.5773
236.1948 117.5904
236.6770 115.2021
237.1591 112.7838
237.6412 110.5433
238.1233 108.8130
238.6054 108.2046
239.0875 109.2919
239.5697 111.0225
240.0518 111.6415
240.5339 110.8082
241.0160 109.9432
241.4981 109.3252
241.9802 109.0530
242.4624 109.3018
242.9445 110.1697
243.4266 111.4830
243.9087 112.9315
244.3908 114.4415
244.8729 116.2721
245.3550 119.2459
245.8372 122.1736
246.3193 123.7969
246.8014 123.6295
247.2835 122.7284
247.7656 122.9671
248.2477 124.8499
248.7299 126.7148
249.2120 128.2459
249.6941 129.6653
250.1762 131.2898
250.6583 133.1851
251.1404 134.8711
251.6226 135.4477
252.1047 134.3019
252.5868 133.4297
253.0689 133.1988
253.5510 133.1282
254.0331 132.9714
254.5153 132.6435
254.9974 132.0786
255.4795 131.1454
255.9616 129.7022
256.4437 128.1831
256.9258 126.2605
257.4080 124.5189
257.8901 123.4389
258.3722 123.0572
258.8543 122.9501
259.3364 122.5996
259.8185 122.1133
260.3007 121.0365
260.7828 118.5829
261.2649 116.2462
261.7470 115.2419
262.2291 115.5136
262.7112 115.9320
263.1934 115.1959
263.6755 113.0438
264.1576 110.5611
264.6397 107.4762
265.1218 104.3644
265.6039 101.5334
266.0861 99.00732
266.5682 96.67941
267.0503 94.51547
267.5324 92.64581
268.0145 90.05005
268.4966 86.04758
268.9788 82.09259
269.4609 79.06601
269.9430 76.80853
270.4251 74.54761
270.9072 71.64191
271.3893 68.08984
271.8715 64.53925
272.3536 61.20392
272.8357 57.67477
273.3178 53.74667
273.7999 49.48358
274.2820 45.00507
274.7642 40.28067
275.2463 35.40106
275.7284 31.69351
276.2105 30.43393
276.6926 28.66840
277.1747 24.81070
277.6568 19.66299
278.1389 15.09436
278.6211 12.15427
279.1032 10.50409
279.5853 8.710419
280.0674 6.242828
280.5495 4.259979
281.0316 3.573608
281.5138 3.506958
281.9959 2.693726
282.4780 0.4301150
282.9601 2.523926
283.4422 4.080688
283.9243 3.666321
284.4065 3.224823
284.8886 3.008850
285.3707 3.031525
285.8528 3.489166
286.3349 4.523071
286.8170 5.543701
287.2992 5.433014
287.7813 3.838379
288.2634 2.437225
288.7455 1.402435
289.2276 0.7301640
289.7097 0.6849980
290.1919 1.365265
290.6740 1.884552
291.1561 1.011810
291.6382 1.461914
292.1203 3.731018
292.6024 5.839050
293.0846 7.540710
293.5667 8.510254
294.0488 8.716064
294.5309 8.515106
295.0130 8.041656
295.4951 7.325165
295.9773 7.246094
296.4594 8.209747
296.9415 9.554596
297.4236 10.98233
297.9057 12.41165
298.3878 13.47186
298.8700 13.89957
299.3521 13.68359
299.8342 13.18420
300.3163 11.79602
300.7984 10.69180
301.2805 10.83289
301.7627 11.96277
302.2448 12.81506
302.7269 12.57120
303.2090 11.71130
303.6911 11.70410
304.1732 12.99503
304.6554 14.36133
305.1375 15.53903
305.6196 16.42288
306.1017 16.54010
306.5838 15.48117
307.0659 13.96405
307.5481 13.48929
308.0302 14.24359
308.5123 14.96481
308.9944 15.11795
309.4765 14.93442
309.9586 14.85757
310.4408 15.03473
310.9229 15.52304
311.4050 16.41266
311.8871 17.64578
312.3692 18.89474
312.8513 20.07315
313.3335 21.33301
313.8156 22.93488
314.2977 24.91232
314.7798 26.69708
315.2619 27.64667
315.7440 27.80167
316.2262 28.16217
316.7083 29.03848
317.1904 30.12488
317.6725 31.19928
318.1546 32.15027
318.6367 32.71765
319.1188 32.63931
319.6010 32.10428
320.0831 31.91055
320.5652 32.44907
321.0473 32.93652
321.5294 32.93564
322.0115 32.52176
322.4937 31.97107
322.9758 31.45845
323.4579 30.82724
323.9400 29.70125
324.4221 27.94180
324.9042 26.10576
325.3864 24.09364
325.8685 22.17422
326.3506 20.97968
326.8327 20.82864
327.3148 21.00273
327.7969 20.30222
328.2791 18.59351
328.7612 17.02214
329.2433 15.76762
329.7254 14.77870
330.2075 13.95825
330.6896 13.28941
331.1718 12.94554
331.6539 13.22968
332.1360 14.20317
332.6181 14.76802
333.1002 14.72198
333.5823 14.38634
334.0645 13.78871
334.5466 13.02475
335.0287 12.57077
335.5108 12.88583
335.9929 13.80412
336.4750 14.11053
336.9572 13.06842
337.4393 12.25131
337.9214 12.44315
338.4035 13.36595
338.8856 14.43707
339.3677 15.45793
339.8499 16.29877
340.3320 16.54610
340.8141 15.99138
341.2962 15.22760
341.7783 14.23152
342.2604 13.19698
342.7426 12.42305
343.2247 11.99646
343.7068 11.66254
344.1889 11.04829
344.6710 9.972885
345.1531 9.191162
345.6353 9.073151
346.1174 9.067429
346.5995 8.738663
347.0816 8.060028
347.5637 7.230438
348.0458 6.410614
348.5280 5.593628
349.0101 4.962952
349.4922 4.551407
349.9743 4.242523
350.4564 4.131165
350.9385 4.101074
351.4207 3.853149
351.9028 3.182205
352.3849 2.241547
352.8670 1.684479
353.3491 1.842545
353.8312 1.973114
354.3134 1.877625
354.7955 1.753296
355.2776 1.925323
355.7597 2.491821
356.2418 3.112198
356.7239 3.178772
357.2061 2.251953
357.6882 1.653366
358.1703 1.558655
358.6524 1.623322
359.1345 1.639084
359.6166 1.574570
360.0987 1.515778
360.5808 1.573608
361.0630 1.792526
361.5451 1.673782
362.0272 1.043701
362.5093 0.2831120
362.9914 0.6108090
363.4735 1.538803
363.9557 2.330078
364.4378 2.884460
364.9199 3.226089
365.4020 3.461166
365.8841 3.691757
366.3662 3.640274
366.8484 2.829254
367.3305 1.957382
367.8126 1.858337
368.2947 2.750168
368.7768 3.949661
369.2589 4.330994
369.7411 3.472641
370.2232 2.934616
370.7053 3.131531
371.1874 3.337891
371.6695 3.207672
372.1516 2.720947
372.6338 2.013229
373.1159 1.088928
373.5980 3.2150000E-02
374.0801 0.6296690
374.5622 0.1058960
375.0443 0.3510130
375.5265 0.6716610
376.0086 2.500504
376.4907 4.491516
376.9728 6.427643
377.4549 8.143250
377.9370 9.158173
378.4192 9.149567
378.9013 9.357407
379.3834 10.06102
379.8655 11.14661
380.3476 12.72054
380.8297 14.79144
381.3119 16.80951
381.7940 18.03140
382.2761 18.48358
382.7582 19.43172
383.2403 21.36606
383.7224 23.45979
384.2046 25.17691
384.6867 26.57101
385.1688 27.89371
385.6509 29.15697
386.1330 30.45145
386.6151 32.06190
387.0973 34.09068
387.5794 36.04745
388.0615 37.44243
388.5436 38.65172
389.0257 40.29588
389.5078 42.78949
389.9900 45.19153
390.4721 46.52914
390.9542 46.93260
391.4363 47.43098
391.9184 48.48781
392.4005 49.61278
392.8827 50.15158
393.3648 50.10529
393.8469 49.78186
394.3290 49.17979
394.8111 48.41544
395.2932 47.68700
395.7754 47.01920
396.2575 46.33162
396.7396 45.50723
397.2217 44.57214
397.7038 43.78377
398.1859 43.38513
398.6681 42.92313
399.1501 42.11620
399.6323 40.99312
400.1144 39.65808
400.5965 38.12956
401.0786 36.47310
401.5607 34.89069
402.0428 33.24898
402.5250 31.87952
403.0071 31.06789
403.4892 30.45610
403.9713 29.64285
404.4534 28.53905
404.9355 27.28310
405.4177 26.01611
405.8998 24.72325
406.3819 23.56438
406.8640 22.40959
407.3461 21.49643
407.8282 21.06851
408.3104 20.98256
408.7925 20.90279
409.2746 20.62250
409.7567 20.15799
410.2388 19.57039
410.7209 18.35336
411.2031 17.71057
411.6852 18.15282
412.1673 18.96832
412.6494 19.40631
413.1315 19.31342
413.6136 19.18501
414.0958 19.78256
414.5779 21.42792
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