#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:33:10 +0300 (Thu, 24 May 2018) $
#$Revision: 716 $
#$URL: svn://172.16.1.111/rod/cif/1/00/02/1000222.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_1000222
loop_
_publ_author_name
'Leufer, U.'
'Tillmanns, E.'
_publ_section_title
;
 Die kristallstruktur von brenkit, Ca2F2CO3
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              261
_journal_page_last               266
_journal_volume                  27
_journal_year                    1980
_chemical_compound_source        R060247
_chemical_formula_sum            'C Ca2 F2 O3'
_chemical_name_mineral           Brenkite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.650
_cell_length_b                   7.550
_cell_length_c                   6.548
_cell_volume                     378.196
_exptl_crystal_density_diffrn    3.129
_cod_original_formula_sum        'Ca2 C O3 F2'
_cod_database_code               9011955
_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            R060247.rod
_rod_data_source.block           3500000
_rod_database.code               1000222
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 9011955 COD http://www.crystallography.net/cod/9011955.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
141.6301 0.0000000E+00
142.1122 0.8524930
142.5943 2.209167
143.0764 3.309158
143.5585 4.334518
144.0406 2.049042
144.5228 0.3493350
145.0049 0.4815370
145.4870 0.6210780
145.9691 0.1132660
146.4512 1.623108
146.9333 3.050125
147.4155 3.890671
147.8976 4.246597
148.3797 4.974030
148.8618 5.808899
149.3439 7.197632
149.8260 9.415680
150.3082 13.56917
150.7903 17.34286
151.2724 20.25606
151.7545 22.25117
152.2366 25.03595
152.7188 29.21680
153.2009 33.92911
153.6830 38.43190
154.1651 42.32602
154.6472 46.33568
155.1293 50.58667
155.6115 55.13182
156.0936 59.65773
156.5757 63.70007
157.0578 67.84360
157.5399 72.67636
158.0220 78.58298
158.5042 85.03329
158.9863 92.06075
159.4684 99.91795
159.9505 107.0615
160.4326 112.2698
160.9147 116.5627
161.3969 121.4532
161.8790 128.3216
162.3611 135.3107
162.8432 141.5019
163.3253 146.6848
163.8074 151.1547
164.2896 155.0259
164.7717 158.2704
165.2538 160.8316
165.7359 162.4489
166.2180 163.5012
166.7001 164.3625
167.1823 165.3338
167.6644 165.5617
168.1465 163.9905
168.6286 161.1398
169.1107 158.4737
169.5928 156.6384
170.0750 155.4646
170.5571 154.8320
171.0392 155.0058
171.5213 155.2507
172.0034 154.3605
172.4855 152.7524
172.9677 152.2809
173.4498 154.8101
173.9319 159.0316
174.4140 163.1012
174.8961 166.7858
175.3782 170.3147
175.8604 174.7828
176.3425 179.9054
176.8246 183.7519
177.3067 186.1583
177.7888 186.8157
178.2709 184.9423
178.7531 180.0721
179.2352 172.7312
179.7173 162.9728
180.1994 150.8417
180.6815 138.3279
181.1636 126.9000
181.6458 116.4619
182.1279 107.1266
182.6100 98.87622
183.0921 91.69333
183.5742 85.17963
184.0563 79.42059
184.5385 74.82024
185.0206 72.34683
185.5027 71.64690
185.9848 71.15251
186.4669 70.13747
186.9490 68.93146
187.4312 68.48137
187.9133 68.81700
188.3954 69.75536
188.8775 71.35088
189.3596 73.51965
189.8417 75.53477
190.3239 77.00584
190.8060 78.06247
191.2881 79.38045
191.7702 81.03551
192.2523 82.62076
192.7344 83.71924
193.2166 84.32788
193.6987 84.38867
194.1808 83.93799
194.6629 82.95821
195.1450 81.12433
195.6271 78.32143
196.1093 74.96320
196.5914 71.62804
197.0735 68.33022
197.5556 64.85909
198.0377 61.18471
198.5198 57.27350
199.0020 52.88974
199.4841 47.80887
199.9662 42.59001
200.4483 38.18509
200.9304 34.74194
201.4125 31.21271
201.8947 26.91650
202.3768 21.71458
202.8589 17.43921
203.3410 14.31836
203.8231 11.96291
204.3052 9.574417
204.7874 7.008347
205.2695 4.756027
205.7516 3.207413
206.2337 2.531281
206.7158 1.383484
207.1979 0.4998930
207.6801 2.588593
208.1622 3.720154
208.6443 3.709824
209.1264 3.505692
209.6085 3.574692
210.0906 4.117477
210.5728 3.969849
211.0549 2.940262
211.5370 1.337326
212.0191 0.1103520
212.5012 1.318619
212.9833 2.608109
213.4655 4.097565
213.9476 5.783981
214.4297 7.727692
214.9118 10.02049
215.3939 12.52277
215.8760 14.93111
216.3581 17.13972
216.8403 19.43254
217.3224 21.88814
217.8045 24.46942
218.2866 27.39365
218.7687 30.74760
219.2508 34.40388
219.7330 37.93985
220.2151 41.30049
220.6972 44.61824
221.1793 47.87624
221.6614 50.98749
222.1435 54.32744
222.6257 57.93362
223.1078 61.76575
223.5899 65.81801
224.0720 70.14760
224.5541 74.62860
225.0362 79.36667
225.5184 84.62195
226.0005 89.36821
226.4826 93.35661
226.9647 96.90396
227.4468 101.0601
227.9289 106.1447
228.4111 111.3176
228.8932 116.2422
229.3753 120.9789
229.8574 125.2948
230.3395 129.0089
230.8216 132.3090
231.3038 135.8226
231.7859 139.8605
232.2680 143.6168
232.7501 146.7243
233.2322 149.0485
233.7143 151.0458
234.1965 152.9536
234.6786 154.4941
235.1607 154.8565
235.6428 153.5829
236.1249 151.7875
236.6070 149.9240
237.0892 147.9811
237.5713 146.0380
238.0534 144.4400
238.5355 142.7492
239.0176 139.7822
239.4997 134.8884
239.9819 129.5751
240.4640 124.5315
240.9461 119.9393
241.4282 115.1378
241.9103 110.2297
242.3924 105.0846
242.8746 99.29425
243.3567 92.31224
243.8388 85.52368
244.3209 79.54607
244.8030 74.91014
245.2851 69.80745
245.7673 63.93695
246.2494 57.72546
246.7315 52.06631
247.2136 46.97922
247.6957 42.41476
248.1778 38.41420
248.6600 35.21674
249.1421 31.92404
249.6242 28.34273
250.1063 24.74332
250.5884 21.69205
251.0705 19.45676
251.5527 17.29353
252.0348 14.87112
252.5169 11.91257
252.9990 9.658813
253.4811 8.366608
253.9632 7.584213
254.4454 6.519348
254.9275 4.970078
255.4096 3.502747
255.8917 2.264450
256.3738 1.238480
256.8560 0.5860900
257.3381 0.4064940
257.8202 0.5101320
258.3023 0.6572420
258.7844 0.9824830
259.2665 1.057220
259.7487 0.6713870
260.2308 0.2662350
260.7129 1.031326
261.1950 1.660553
261.6771 2.079422
262.1592 2.131699
262.6414 1.673904
263.1235 1.204010
263.6056 0.8419040
264.0877 0.5871580
264.5698 0.4866030
265.0519 0.7049100
265.5341 0.9461520
266.0162 0.6475680
266.4983 0.5379940
266.9804 1.407455
267.4625 1.482956
267.9446 0.7999270
268.4268 0.8381500
268.9089 1.719940
269.3910 2.974106
269.8731 3.967087
270.3552 4.572006
270.8373 5.521698
271.3195 7.016876
271.8016 8.967743
272.2837 10.53001
272.7658 11.59492
273.2479 12.61092
273.7300 14.04166
274.2122 15.95123
274.6943 17.86682
275.1764 19.65726
275.6585 21.37294
276.1406 23.28279
276.6227 25.44226
277.1049 27.67645
277.5870 29.90326
278.0691 32.14264
278.5512 34.01483
279.0333 35.37007
279.5154 36.37437
279.9976 37.67619
280.4797 39.37981
280.9618 40.85512
281.4439 41.54889
281.9260 41.46152
282.4081 41.55241
282.8903 41.96297
283.3724 42.55203
283.8545 42.90936
284.3366 43.03770
284.8187 43.21823
285.3008 43.76570
285.7830 44.65881
286.2651 45.11238
286.7472 44.94769
287.2293 44.53525
287.7114 44.49995
288.1935 44.83997
288.6757 45.42659
289.1578 46.30995
289.6399 47.41905
290.1220 48.33275
290.6041 48.99345
291.0862 49.58476
291.5684 50.59665
292.0505 51.93892
292.5326 52.74478
293.0147 52.23608
293.4968 50.85802
293.9789 50.01479
294.4611 49.83035
294.9432 49.71053
295.4253 49.09099
295.9074 47.97913
296.3895 46.43825
296.8716 44.36626
297.3538 41.89964
297.8359 39.26772
298.3180 36.44388
298.8001 33.53340
299.2822 30.16926
299.7643 26.71135
300.2465 24.18806
300.7286 23.62431
301.2107 23.74812
301.6928 22.64962
302.1749 20.41673
302.6570 18.21346
303.1392 17.02840
303.6213 16.50424
304.1034 16.07977
304.5855 15.67008
305.0676 15.19529
305.5497 14.40237
306.0319 13.38878
306.5140 12.61221
306.9961 12.56998
307.4782 12.87242
307.9603 13.08167
308.4424 13.14793
308.9246 12.99789
309.4067 12.39336
309.8888 11.49518
310.3709 10.74922
310.8530 10.56630
311.3351 10.55540
311.8173 10.38120
312.2994 9.946144
312.7815 9.465240
313.2636 9.036919
313.7457 8.658188
314.2278 8.317924
314.7100 7.890968
315.1921 7.600243
315.6742 7.695526
316.1563 8.298050
316.6384 8.690598
317.1205 8.471893
317.6027 7.894775
318.0848 7.249245
318.5669 6.594070
319.0490 5.900513
319.5311 5.124886
320.0132 4.292038
320.4954 3.615021
320.9775 3.086235
321.4596 2.696655
321.9417 2.488640
322.4238 2.731468
322.9059 2.914406
323.3881 3.063904
323.8702 3.171486
324.3523 2.871056
324.8344 1.273659
325.3165 0.2693560
325.7986 0.9761510
326.2808 0.4626850
326.7629 1.264366
327.2450 0.7707210
327.7271 0.6168440
328.2092 1.316261
328.6913 0.6664200
329.1735 9.9365003E-02
329.6556 0.5042420
330.1377 0.3680880
330.6198 0.2146000
331.1019 2.8198000E-02
331.5840 0.1765900
332.0662 0.3622890
332.5483 0.4777910
333.0304 0.6536710
333.5125 1.014923
333.9946 1.746208
334.4767 1.817078
334.9589 0.8656460
335.4410 0.4325560
335.9231 1.218735
336.4052 1.341782
336.8873 1.344727
337.3694 1.373764
337.8516 1.426613
338.3336 1.219284
338.8158 0.6003720
339.2979 7.0570000E-03
339.7800 9.6100003E-02
340.2621 0.4507900
340.7442 0.6880490
341.2263 0.2769550
341.7085 0.4714890
342.1906 0.3480680
342.6727 0.7798920
343.1548 1.956490
343.6369 2.525658
344.1190 2.515976
344.6012 2.374153
345.0833 2.050354
345.5654 1.792061
346.0475 2.191048
346.5296 3.202782
347.0117 4.124695
347.4939 4.479385
347.9760 4.418449
348.4581 4.460754
348.9402 4.626663
349.4223 4.919472
349.9044 5.517563
350.3866 6.290627
350.8687 6.791206
351.3508 6.623528
351.8329 6.165276
352.3150 5.989029
352.7971 6.091194
353.2793 6.320015
353.7614 6.651199
354.2435 7.014427
354.7256 7.297485
355.2077 7.472000
355.6898 7.540779
356.1720 7.447144
356.6541 7.226410
357.1362 7.038078
357.6183 7.156189
358.1004 7.253403
358.5826 6.949341
359.0647 5.943230
359.5468 5.112030
360.0289 5.148956
360.5110 5.683319
360.9931 6.004784
361.4753 5.795776
361.9574 5.331306
362.4395 4.657242
362.9216 3.722275
363.4037 2.975327
363.8858 2.611351
364.3680 2.474388
364.8501 2.403091
365.3322 2.363533
365.8143 2.392525
366.2964 2.593941
366.7785 2.960014
367.2607 3.095337
367.7428 2.853935
368.2249 2.444550
368.7070 1.984619
369.1891 1.215744
369.6712 0.7521590
370.1534 0.7016680
370.6355 0.9684450
371.1176 1.262474
371.5997 1.616463
372.0818 1.950714
372.5639 2.278534
373.0461 2.708893
373.5282 2.734314
374.0103 2.193550
374.4924 1.390785
374.9745 0.7750780
375.4566 0.3518140
375.9388 9.5367000E-02
376.4209 6.5246999E-02
376.9030 0.2387470
377.3851 0.1687320
377.8672 0.2577130
378.3493 0.5702900
378.8315 0.1082380
379.3136 1.157547
379.7957 1.855812
380.2778 1.568588
380.7599 0.7450710
381.2420 0.4906620
381.7242 0.8109970
382.2063 1.174850
382.6884 1.167999
383.1705 0.8695070
383.6526 0.7099300
384.1347 0.8775790
384.6169 1.135139
385.0990 1.230507
385.5811 1.154305
386.0632 1.089149
386.5453 1.347839
387.0274 1.683777
387.5096 1.616051
387.9917 1.129349
388.4738 0.7223510
388.9559 1.046661
389.4380 1.608986
389.9201 1.729515
390.4023 0.7477190
390.8844 0.2163540
391.3665 0.3067630
391.8486 0.2494430
392.3307 0.7460710
392.8128 0.9816280
393.2950 1.048676
393.7771 0.8991850
394.2592 0.4117130
394.7413 1.3878000E-02
395.2234 0.3092350
395.7055 0.4507140
396.1877 0.4028700
396.6698 0.1442720
397.1519 0.5627370
397.6340 0.5958330
398.1161 0.2001500
398.5982 5.0873000E-02
399.0804 0.4132390
399.5625 0.8487630
400.0446 1.121788
400.5267 1.287033
401.0088 1.273323
401.4909 0.9098280
401.9731 0.3376160
402.4552 0.1740340
402.9373 0.7262420
403.4194 1.187515
403.9015 1.061623
404.3836 5.2260999E-02
404.8658 0.2953110
405.3479 0.2271500
405.8300 1.123001
406.3121 1.717407
406.7942 2.003143
407.2763 2.003128
407.7585 1.558067
408.2406 0.8102720
408.7227 0.6549070
409.2048 1.147171
409.6869 1.765297
410.1690 2.140182
410.6512 2.265450
411.1333 2.056496
411.6154 1.347702
412.0975 0.5703580
412.5796 0.3854830
413.0617 0.7233430
413.5439 1.222122
414.0260 1.956032
414.5081 2.624565
414.9902 2.655579
415.4723 1.950256
415.9544 1.269371
416.4366 1.368088
416.9187 1.864311
417.4008 2.183273
417.8829 1.903488
418.3650 1.563156
418.8471 1.549049
419.3293 1.792778
419.8114 1.880074
420.2935 1.347946
420.7756 0.7772140
421.2577 0.5918120
421.7398 1.067436
422.2220 1.525909
422.7041 1.893318
423.1862 2.143753
423.6683 2.235405
424.1504 1.853806
424.6325 1.626556
425.1147 1.828262
425.5968 2.549080
426.0789 2.882111
426.5610 2.625038
427.0431 2.161507
427.5252 1.786064
428.0074 1.491997
428.4895 1.334969
428.9716 1.392868
429.4537 1.560310
429.9358 1.534996
430.4179 1.243729
430.9001 1.016876
431.3822 1.041824
431.8643 1.323074
432.3464 1.586967
432.8285 1.844009
433.3106 2.041405
433.7928 2.060783
434.2749 1.932793
434.7570 1.785355
435.2391 1.607414
435.7212 1.431595
436.2033 1.480545
436.6855 1.764275
437.1676 1.903267
437.6497 1.381783
438.1318 0.5715710
438.6139 1.1131000E-02
439.0960 0.2255630
439.5782 0.1324160
440.0603 0.6283720
440.5424 1.688019
441.0245 2.354156
441.5066 1.922287
441.9887 1.353416
442.4709 1.250946
442.9530 1.612930
443.4351 1.909988
443.9172 1.936218
444.3993 1.822571
444.8814 1.657898
445.3636 1.396210
445.8457 1.158775
446.3278 0.9360200
446.8099 0.7547380
447.2920 0.6699370
447.7741 0.7254790
448.2563 0.7995910
448.7384 0.8349530
449.2205 0.8442080
449.7026 0.9331360
450.1847 1.151108
450.6668 1.351234
451.1490 1.342926
451.6311 1.055931
452.1132 0.8582310
452.5953 0.7950520
453.0774 0.8501890
453.5595 1.138832
454.0417 1.718483
454.5238 2.143677
455.0059 2.066818
455.4880 1.577148
455.9701 1.135361
456.4522 0.7561870
456.9344 0.4307940
457.4165 7.7552997E-02
457.8986 0.2405400
458.3807 0.3231890
458.8628 1.4290000E-02
459.3449 0.4758070
459.8271 0.7289050
460.3092 0.8076100
460.7913 0.8935850
461.2734 1.076782
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