#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:01:20 +0300 (Thu, 26 Apr 2018) $
#$Revision: 606 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000145.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_1000145
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Pushcharovsky, D. Y.'
'Kolitsch, U.'
'Tillmanns, E.'
_publ_section_title
;
 Refined crystal structure of parakeldyshite and genetic crystal chemistry
 of zirconium minerals with [Si2O7] diorthogroups
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              1066
_journal_page_last               1071
_journal_paper_doi               10.1134/S1063774507060223
_journal_volume                  52
_journal_year                    2007
_chemical_compound_source
'Alluaiv Mountain (Lovozero), Kola Peninsula, Russia'
_chemical_formula_sum            'H0.066 Na1.934 O7 Si2 Zr'
_chemical_name_mineral           Parakeldyshite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.26
_cell_angle_beta                 85.68
_cell_angle_gamma                71.75
_cell_length_a                   6.617
_cell_length_b                   8.813
_cell_length_c                   5.426
_cell_volume                     299.553
_exptl_crystal_density_diffrn    3.369
_cod_original_formula_sum        'Na1.934 H.066 Zr Si2 O7'
_cod_database_code               9014451
_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            R120048.rod
_rod_data_source.block           3500000
_rod_database.code               1000145
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 9014451 COD http://www.crystallography.net/cod/9014451.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
108.4776 0.0000000E+00
108.9597 0.3242800
109.4418 0.3021550
109.9240 1.5045000E-02
110.4061 3.9276000E-02
110.8882 0.4660340
111.3703 1.350494
111.8524 2.253998
112.3345 2.573486
112.8167 1.518005
113.2988 0.9652710
113.7809 1.212524
114.2630 2.038574
114.7451 3.245209
115.2272 4.753693
115.7094 6.574646
116.1915 7.916870
116.6736 8.242767
117.1557 8.630005
117.6378 9.333984
118.1199 10.30530
118.6021 11.37128
119.0842 12.39172
119.5663 13.37189
120.0484 14.40799
120.5305 15.67154
121.0126 16.89230
121.4948 17.92065
121.9769 18.77573
122.4590 19.52411
122.9411 20.40341
123.4232 21.18713
123.9053 21.29419
124.3875 21.19559
124.8696 21.41354
125.3517 21.13800
125.8338 19.79086
126.3159 18.24258
126.7980 17.44400
127.2802 17.43832
127.7623 17.69980
128.2444 17.90393
128.7265 18.07736
129.2086 17.90265
129.6907 16.89886
130.1729 15.85947
130.6550 15.23483
131.1371 15.03763
131.6192 14.89227
132.1013 14.27957
132.5834 13.00580
133.0656 11.58508
133.5477 9.854736
134.0298 8.110748
134.5119 6.608887
134.9940 5.431091
135.4761 4.432159
135.9583 3.274475
136.4404 1.498138
136.9225 0.1518250
137.4046 0.6266480
137.8867 0.9573360
138.3688 0.9007260
138.8510 0.4093930
139.3331 0.2874150
139.8152 0.4100650
140.2973 0.3968200
140.7794 1.131866
141.2615 1.387390
141.7437 1.218933
142.2258 0.8910220
142.7079 0.6237490
143.1900 0.2013240
143.6721 0.7283940
144.1542 2.314392
144.6364 4.252014
145.1185 6.321442
145.6006 8.548615
146.0827 10.74103
146.5648 13.07101
147.0469 15.24118
147.5291 16.84998
148.0112 17.62607
148.4933 17.89963
148.9754 18.37567
149.4575 19.04623
149.9396 19.99051
150.4218 21.25488
150.9039 22.74908
151.3860 24.28912
151.8681 25.69388
152.3502 27.07016
152.8323 29.25873
153.3145 33.28366
153.7966 37.20038
154.2787 40.96021
154.7608 44.33264
155.2429 46.93478
155.7250 48.36435
156.2072 48.48871
156.6893 49.59396
157.1714 52.07602
157.6535 54.72537
158.1356 56.93103
158.6177 58.82690
159.0999 61.18817
159.5820 64.68442
160.0641 69.60019
160.5462 74.21930
161.0283 78.27539
161.5104 82.29791
161.9926 86.99384
162.4747 92.10297
162.9568 96.64120
163.4389 99.38113
163.9210 100.3759
164.4031 99.98169
164.8853 98.15204
165.3674 94.97971
165.8495 90.38153
166.3316 84.10867
166.8137 77.25421
167.2958 70.51157
167.7780 63.96857
168.2601 58.34354
168.7422 54.23300
169.2243 51.38577
169.7064 48.77988
170.1885 45.79611
170.6707 43.85880
171.1528 44.00598
171.6349 45.93298
172.1170 48.32758
172.5991 50.22812
173.0812 51.60883
173.5634 53.00888
174.0455 53.94409
174.5276 55.36093
175.0097 57.94348
175.4918 61.53815
175.9739 65.33810
176.4561 68.37363
176.9382 70.32318
177.4203 72.67447
177.9024 76.39893
178.3845 79.73193
178.8666 81.54395
179.3488 81.78842
179.8309 81.31686
180.3130 81.32288
180.7951 82.45322
181.2772 82.48712
181.7593 81.05936
182.2415 78.94675
182.7236 76.83331
183.2057 74.84558
183.6878 72.44760
184.1699 68.73483
184.6520 62.54880
185.1342 57.34207
185.6163 53.38565
186.0984 50.35980
186.5805 48.16788
187.0626 46.83145
187.5447 45.76178
188.0269 43.78815
188.5090 40.52045
188.9911 38.01895
189.4732 37.04880
189.9553 37.09549
190.4374 37.33560
190.9196 37.58527
191.4017 37.84918
191.8838 37.95306
192.3659 37.78754
192.8480 38.23575
193.3301 40.51694
193.8123 43.93256
194.2944 45.83743
194.7765 45.06573
195.2586 43.01501
195.7407 41.38412
196.2228 40.21121
196.7050 38.88730
197.1871 37.10699
197.6692 34.82675
198.1513 31.74625
198.6334 27.17889
199.1155 22.31992
199.5977 17.73532
200.0798 13.52258
200.5619 9.993134
201.0440 7.640594
201.5261 6.650085
202.0082 5.620148
202.4904 4.216217
202.9725 2.827667
203.4546 1.539734
203.9367 0.4055790
204.4188 0.4368900
204.9009 0.8058780
205.3831 0.6452940
205.8652 0.1489870
206.3473 1.309143
206.8294 2.601166
207.3115 2.963867
207.7936 2.329620
208.2758 1.237457
208.7579 0.3912660
209.2400 0.2532040
209.7221 0.4914860
210.2042 5.4168999E-02
210.6863 0.5231630
211.1685 0.8866270
211.6506 0.9641720
212.1327 0.9199520
212.6148 1.023407
213.0969 1.594971
213.5790 1.558624
214.0612 0.1872560
214.5433 1.300476
215.0254 1.898041
215.5075 1.382965
215.9896 0.3022460
216.4717 0.5868530
216.9539 1.172119
217.4360 1.829376
217.9181 2.355743
218.4002 3.060272
218.8823 4.369080
219.3644 6.385803
219.8466 8.645203
220.3287 10.57251
220.8108 12.18344
221.2929 13.44464
221.7750 14.39188
222.2571 14.97092
222.7393 14.93826
223.2214 14.15567
223.7035 13.29446
224.1856 13.36935
224.6677 14.30096
225.1498 14.97113
225.6320 14.66168
226.1141 14.04660
226.5962 14.39261
227.0783 16.09149
227.5604 18.01123
228.0425 18.83203
228.5247 18.83093
229.0068 19.20319
229.4889 20.46994
229.9710 22.45163
230.4531 24.77048
230.9352 27.44534
231.4174 30.25238
231.8995 32.97330
232.3816 35.63712
232.8637 38.38403
233.3458 41.41458
233.8279 44.59421
234.3101 47.49310
234.7922 49.88596
235.2743 52.29224
235.7564 55.23950
236.2385 58.46597
236.7206 61.39459
237.2028 63.70734
237.6849 65.41327
238.1670 66.68759
238.6491 67.76532
239.1312 68.07025
239.6133 66.97522
240.0955 65.12537
240.5776 63.53674
241.0597 62.71576
241.5418 62.65900
242.0239 63.45673
242.5060 65.97455
242.9882 68.18710
243.4703 69.33093
243.9524 69.86212
244.4345 70.44925
244.9166 71.47238
245.3987 72.84778
245.8809 74.19580
246.3630 75.88748
246.8451 77.00735
247.3272 77.49454
247.8093 77.31671
248.2914 76.39908
248.7736 74.68427
249.2557 72.26645
249.7378 69.54443
250.2199 66.31192
250.7020 62.97922
251.1841 59.67337
251.6663 56.29437
252.1484 52.68423
252.6305 48.73981
253.1126 44.64981
253.5947 40.90424
254.0768 37.52798
254.5590 34.58636
255.0411 32.24173
255.5232 30.26047
256.0053 28.35504
256.4874 26.41263
256.9695 24.54401
257.4517 23.01950
257.9338 22.18835
258.4159 21.30786
258.8980 20.01544
259.3801 18.81992
259.8622 18.29004
260.3444 18.61600
260.8265 19.50186
261.3086 20.40662
261.7907 21.47357
262.2728 22.28836
262.7549 22.50037
263.2371 22.65759
263.7192 23.29044
264.2013 24.52121
264.6834 26.10767
265.1655 27.69650
265.6476 29.14508
266.1298 31.01025
266.6119 33.68188
267.0940 36.56747
267.5761 39.06735
268.0582 41.11795
268.5403 43.09314
269.0225 45.53104
269.5046 48.64886
269.9867 51.08533
270.4688 52.53366
270.9509 53.45822
271.4330 54.40182
271.9152 55.38947
272.3973 55.71597
272.8794 54.75226
273.3615 52.41760
273.8436 49.82425
274.3257 46.78479
274.8079 43.52063
275.2900 40.16498
275.7721 36.72940
276.2542 33.35132
276.7363 30.10345
277.2184 27.01495
277.7006 23.99408
278.1827 20.98669
278.6648 18.11020
279.1469 15.44919
279.6290 13.00723
280.1111 10.75290
280.5933 8.638947
281.0754 6.746399
281.5575 5.199463
282.0396 4.258484
282.5217 3.349213
283.0038 1.985901
283.4860 0.2860720
283.9681 1.139099
284.4502 1.960541
284.9323 2.362671
285.4144 2.766144
285.8965 3.124329
286.3787 3.588165
286.8608 4.380280
287.3429 5.379242
287.8250 6.163452
288.3071 6.611816
288.7892 6.744965
289.2714 6.593384
289.7535 6.146210
290.2356 5.608795
290.7177 5.067963
291.1998 4.509705
291.6819 3.839783
292.1641 2.940094
292.6462 2.121552
293.1283 1.853790
293.6104 2.062286
294.0925 2.099487
294.5746 1.738251
295.0568 1.028595
295.5389 4.0070001E-02
296.0210 1.612427
296.5031 3.114990
296.9852 3.788971
297.4673 3.952576
297.9495 4.519501
298.4316 6.256897
298.9137 8.381378
299.3958 9.619019
299.8779 9.785156
300.3600 9.833099
300.8422 10.50845
301.3243 11.47583
301.8064 12.12589
302.2885 12.10596
302.7706 11.93768
303.2527 12.34521
303.7349 13.38782
304.2170 14.16406
304.6991 13.87042
305.1812 13.25122
305.6633 13.29602
306.1454 14.19507
306.6276 15.59900
307.1097 17.44550
307.5918 19.69128
308.0739 21.61536
308.5560 22.81818
309.0381 23.69873
309.5203 24.59827
310.0024 25.49414
310.4845 26.77783
310.9666 28.57562
311.4487 30.93457
311.9308 34.19562
312.4130 38.77936
312.8951 43.77032
313.3772 48.26923
313.8593 52.35339
314.3414 56.38544
314.8235 60.51324
315.3057 64.72821
315.7878 69.15002
316.2699 73.92761
316.7520 78.52179
317.2341 82.22717
317.7162 85.42542
318.1984 88.99323
318.6805 93.24890
319.1626 98.03815
319.6447 103.1713
320.1268 108.6798
320.6089 114.3732
321.0911 120.1299
321.5732 126.0624
322.0553 132.2995
322.5374 138.8334
323.0195 145.7912
323.5016 153.3390
323.9838 161.5249
324.4659 169.8798
324.9480 178.0173
325.4301 186.4042
325.9122 195.5721
326.3943 205.7612
326.8765 216.0314
327.3586 225.6299
327.8407 234.7242
328.3228 244.1119
328.8049 254.3107
329.2870 264.3560
329.7692 273.7381
330.2513 282.4047
330.7334 289.3019
331.2155 293.9398
331.6976 296.4103
332.1797 296.8995
332.6619 295.3947
333.1440 291.9677
333.6261 286.2706
334.1082 278.7318
334.5903 269.8038
335.0724 259.1913
335.5546 247.5405
336.0367 235.6049
336.5188 223.4359
337.0009 210.9510
337.4830 197.6469
337.9651 184.1378
338.4473 171.6752
338.9294 160.7327
339.4115 150.3333
339.8936 139.2350
340.3757 127.6970
340.8578 118.1259
341.3400 111.7767
341.8221 107.4056
342.3042 102.9901
342.7863 98.43707
343.2684 94.36572
343.7505 91.30475
344.2327 88.93359
344.7148 86.37091
345.1969 83.25964
345.6790 80.36523
346.1611 78.99963
346.6432 78.91040
347.1254 78.36169
347.6075 76.88629
348.0896 74.74927
348.5717 72.13635
349.0538 69.03925
349.5359 65.91870
350.0181 63.22644
350.5002 60.78430
350.9823 57.84119
351.4644 53.69861
351.9465 49.58118
352.4286 46.11267
352.9108 43.34515
353.3929 41.46436
353.8750 40.70850
354.3571 40.68158
354.8392 40.39557
355.3214 39.76984
355.8035 39.11670
356.2856 38.54657
356.7677 38.02551
357.2498 37.44611
357.7319 36.75165
358.2141 36.13763
358.6962 35.89520
359.1783 36.06689
359.6604 36.33325
360.1425 36.55963
360.6246 36.93066
361.1068 37.62823
361.5889 38.67029
362.0710 39.93164
362.5531 41.31622
363.0352 42.84174
363.5173 44.53070
363.9995 46.50842
364.4816 48.51740
364.9637 50.26483
365.4458 51.92828
365.9279 53.94495
366.4100 56.53064
366.8922 59.63678
367.3743 63.10559
367.8564 67.17352
368.3385 71.24011
368.8206 75.50116
369.3027 79.60797
369.7849 83.09491
370.2670 85.82867
370.7491 88.08685
371.2312 90.19275
371.7133 91.96747
372.1954 94.13617
372.6776 97.08905
373.1597 100.0686
373.6418 102.3188
374.1239 104.0698
374.6060 106.3357
375.0881 110.0135
375.5703 115.0484
376.0524 119.8677
376.5345 123.6592
377.0166 128.1917
377.4987 133.9860
377.9808 140.7653
378.4630 148.0397
378.9451 155.6597
379.4272 163.8951
379.9093 173.4313
380.3914 185.7871
380.8735 197.0496
381.3557 207.5353
381.8378 216.8078
382.3199 224.7873
382.8020 231.3167
383.2841 235.9348
383.7662 238.2631
384.2484 238.4175
384.7305 235.4260
385.2126 227.5023
385.6947 217.9644
386.1768 207.0282
386.6589 195.2982
387.1411 183.5547
387.6232 172.1338
388.1053 161.1440
388.5874 151.0434
389.0695 141.8740
389.5516 133.6306
390.0338 126.0632
390.5159 119.2843
390.9980 113.3652
391.4801 108.3124
391.9622 104.2997
392.4443 101.7543
392.9265 100.8115
393.4086 99.90771
393.8907 98.57532
394.3728 97.63208
394.8549 97.62427
395.3370 98.42950
395.8192 99.51691
396.3013 100.3494
396.7834 101.2112
397.2655 103.0421
397.7476 105.9674
398.2297 109.5417
398.7119 113.5614
399.1940 118.0956
399.6761 123.3225
400.1582 129.3542
400.6403 135.8965
401.1224 142.9307
401.6046 150.4587
402.0867 157.4797
402.5688 163.2816
403.0509 168.9268
403.5330 176.0620
404.0151 184.7435
404.4973 192.4725
404.9794 198.6337
405.4615 203.0017
405.9436 205.2734
406.4257 205.4444
406.9078 203.2316
407.3900 197.9280
407.8721 189.7812
408.3542 180.6290
408.8363 170.0701
409.3184 159.0314
409.8005 148.0066
410.2827 137.0180
410.7648 126.2423
411.2469 115.7220
411.7290 105.5359
412.2111 95.87872
412.6932 86.47528
413.1754 78.14423
413.6575 70.97247
414.1396 64.97809
414.6217 60.39575
415.1038 57.19080
415.5859 54.66638
416.0681 52.22363
416.5502 49.89709
417.0323 47.20099
417.5144 42.77765
417.9965 39.43652
418.4786 39.12451
418.9608 40.64435
419.4429 41.60327
419.9250 40.75183
420.4071 38.74164
420.8892 37.37219
421.3713 37.13611
421.8535 36.85107
422.3356 36.86304
422.8177 36.55847
423.2998 35.30072
423.7819 33.11365
424.2640 30.67627
424.7462 28.72052
425.2283 27.29236
425.7104 25.54004
426.1925 23.33374
426.6746 20.90729
427.1567 18.17810
427.6389 15.30609
428.1210 12.43939
428.6031 9.576355
429.0852 7.032837
429.5673 5.547302
430.0494 5.340942
430.5316 5.377136
431.0137 5.782715
431.4958 6.116211
431.9779 6.090820
432.4600 5.690308
432.9421 5.072754
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