#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:42:49 +0300 (Thu, 07 Jun 2018) $
#$Revision: 947 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100038.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100038
loop_
_publ_author_name
'Rossell, H. J.'
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S0567740882003446
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.2203
_cell_length_b                   15.2203
_cell_length_c                   10.1224
_cell_volume                     2344.930
_exptl_crystal_density_diffrn    5.031
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca Ti Zr2.5 O8'
_cod_database_code               9015981
_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            R080084.rod
_rod_data_source.block           3500000
_rod_database.code               2100038
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 9015981 COD http://www.crystallography.net/cod/9015981.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
145.8685 0.0000000E+00
146.3506 1.259521
146.8327 2.466187
147.3148 3.289185
147.7969 7.076782
148.2791 6.360718
148.7612 3.390625
149.2433 0.3144530
149.7254 1.567261
150.2075 0.2912600
150.6896 3.311401
151.1718 9.237183
151.6539 19.23047
152.1360 28.96045
152.6181 37.49805
153.1002 45.57251
153.5823 55.32800
154.0645 68.10815
154.5466 81.82556
155.0287 95.48499
155.5108 109.6470
155.9929 123.1481
156.4750 136.2153
156.9572 148.5851
157.4393 158.8884
157.9214 165.2047
158.4035 170.4482
158.8856 176.4572
159.3677 185.6047
159.8499 193.6172
160.3320 199.4050
160.8141 203.0753
161.2962 205.0798
161.7783 205.9758
162.2604 205.2170
162.7426 202.2660
163.2247 196.0197
163.7068 188.3057
164.1889 179.4794
164.6710 169.6987
165.1531 159.8650
165.6353 150.0728
166.1174 140.5605
166.5995 131.6079
167.0816 122.4933
167.5637 114.5415
168.0458 108.4834
168.5280 104.3740
169.0101 101.9937
169.4922 101.9352
169.9743 103.3971
170.4564 105.2795
170.9385 106.7972
171.4207 108.7356
171.9028 111.6339
172.3849 115.4905
172.8670 120.6034
173.3491 127.3032
173.8312 135.4432
174.3134 144.7797
174.7955 155.5504
175.2776 167.2162
175.7597 179.2971
176.2418 191.9418
176.7239 204.3944
177.2061 216.1788
177.6882 228.5745
178.1703 242.1992
178.6524 257.6465
179.1345 274.1001
179.6166 290.1857
180.0988 305.1545
180.5809 318.9210
181.0630 332.4572
181.5451 345.9100
182.0272 358.5029
182.5093 369.9130
182.9915 380.3092
183.4736 389.9961
183.9557 399.2747
184.4378 407.9965
184.9199 416.2574
185.4020 423.0762
185.8842 426.0011
186.3663 422.1083
186.8484 412.8252
187.3305 403.3542
187.8126 393.9794
188.2947 384.5337
188.7769 375.2251
189.2590 365.9865
189.7411 355.2523
190.2232 341.6182
190.7053 325.4606
191.1874 308.7723
191.6696 291.4369
192.1517 273.8142
192.6338 256.0378
193.1159 238.0610
193.5980 221.1250
194.0801 206.4954
194.5623 194.0411
195.0444 180.7612
195.5265 166.1257
196.0086 151.0585
196.4907 137.3016
196.9728 124.8251
197.4550 113.7729
197.9371 104.4501
198.4192 96.86975
198.9013 89.96338
199.3834 83.76453
199.8655 78.07910
200.3477 72.37158
200.8298 66.65564
201.3119 60.92285
201.7940 54.88232
202.2761 48.43201
202.7582 43.01892
203.2404 39.11609
203.7225 36.07715
204.2046 32.03247
204.6867 26.68359
205.1688 21.34766
205.6509 16.95703
206.1331 13.64954
206.6152 10.33142
207.0973 6.833618
207.5794 3.242065
208.0615 0.1436770
208.5436 3.566040
209.0258 6.409546
209.5079 8.268311
209.9900 9.092529
210.4721 9.091431
210.9542 7.928223
211.4363 6.085693
211.9185 5.353271
212.4006 6.266724
212.8827 7.155762
213.3648 6.955078
213.8469 5.453369
214.3290 3.697754
214.8112 1.653931
215.2933 0.5457760
215.7754 2.522583
216.2575 4.282104
216.7396 5.789063
217.2217 7.079224
217.7039 8.300659
218.1860 8.785767
218.6681 8.240723
219.1502 6.966431
219.6323 6.164551
220.1144 6.303955
220.5966 6.152344
221.0787 4.860352
221.5608 1.793823
222.0429 0.6510010
222.5250 2.364868
223.0071 3.331299
223.4893 3.365479
223.9714 2.121216
224.4535 0.4687500
224.9356 1.075195
225.4177 2.149292
225.8998 4.109131
226.3820 7.654175
226.8641 12.06226
227.3462 14.52954
227.8283 13.77991
228.3104 13.01257
228.7925 14.11914
229.2747 18.71301
229.7568 21.36707
230.2389 20.91150
230.7210 18.55017
231.2031 18.28406
231.6852 21.23999
232.1674 24.59766
232.6495 26.88623
233.1316 27.28430
233.6137 28.49463
234.0958 30.97021
234.5779 34.20911
235.0601 36.80017
235.5422 38.74915
236.0243 40.07202
236.5064 40.69873
236.9885 40.23547
237.4706 39.90442
237.9528 39.41187
238.4349 39.15002
238.9170 40.22314
239.3991 43.42114
239.8812 46.76489
240.3633 49.36963
240.8455 50.74634
241.3276 52.59082
241.8097 54.99243
242.2918 57.80688
242.7739 60.90967
243.2560 65.30359
243.7382 68.43323
244.2203 68.95374
244.7024 65.34631
245.1845 63.50525
245.6666 64.20129
246.1487 66.30310
246.6309 67.64868
247.1130 67.89880
247.5951 67.94067
248.0772 68.14758
248.5593 68.72803
249.0414 68.60217
249.5236 67.20410
250.0057 65.44568
250.4878 64.73999
250.9699 65.07190
251.4520 66.50269
251.9341 69.37012
252.4163 74.19214
252.8984 77.79089
253.3805 79.36243
253.8626 80.34155
254.3447 82.83533
254.8268 87.37988
255.3090 92.38794
255.7911 97.31287
256.2732 102.0774
256.7553 107.6505
257.2374 114.4115
257.7195 121.6359
258.2017 128.5610
258.6838 135.4768
259.1659 141.4822
259.6480 145.7704
260.1301 148.1472
260.6122 153.3145
261.0944 162.2235
261.5765 172.8043
262.0586 182.9418
262.5407 192.3740
263.0228 202.0380
263.5049 212.0146
263.9871 222.3903
264.4692 233.0642
264.9513 244.1382
265.4334 255.5000
265.9155 267.1881
266.3976 278.7498
266.8798 290.8688
267.3619 303.9260
267.8440 317.8505
268.3261 330.4904
268.8082 341.3899
269.2903 352.2982
269.7725 364.8572
270.2546 379.3658
270.7367 392.8699
271.2188 404.6956
271.7009 414.9380
272.1830 423.4150
272.6652 429.6764
273.1473 435.8783
273.6294 443.4691
274.1115 452.6812
274.5936 461.7927
275.0757 471.1978
275.5579 480.1798
276.0400 486.1594
276.5221 488.5717
277.0042 489.9948
277.4863 491.8611
277.9684 494.2207
278.4506 496.4229
278.9327 498.4967
279.4148 500.3483
279.8969 501.8171
280.3790 502.9297
280.8611 503.3064
281.3433 502.7963
281.8254 501.4993
282.3075 499.7451
282.7896 497.4913
283.2717 494.7798
283.7538 491.9763
284.2360 489.1228
284.7181 485.3115
285.2002 479.6770
285.6823 472.4709
286.1644 465.9536
286.6465 460.2607
287.1287 454.9678
287.6108 449.9148
288.0929 445.0370
288.5750 439.3363
289.0571 432.5297
289.5392 424.5612
290.0214 415.0687
290.5035 403.9644
290.9856 392.4751
291.4677 381.7001
291.9498 371.5909
292.4319 362.2660
292.9141 354.2223
293.3962 346.6516
293.8783 337.2224
294.3604 325.9584
294.8425 314.8718
295.3246 306.0394
295.8068 298.7777
296.2889 290.9736
296.7710 281.9877
297.2531 272.2544
297.7352 262.2499
298.2173 252.0946
298.6995 242.3922
299.1816 233.8075
299.6637 226.0193
300.1458 218.6929
300.6279 211.8612
301.1100 205.0294
301.5922 197.4183
302.0743 189.2281
302.5564 181.3627
303.0385 174.3824
303.5206 167.9727
304.0027 161.5562
304.4849 155.1144
304.9670 148.6545
305.4491 142.2375
305.9312 135.8838
306.4133 129.6459
306.8954 123.7448
307.3776 117.8887
307.8597 111.9187
308.3418 105.7815
308.8239 99.53137
309.3060 93.27405
309.7881 86.87476
310.2703 80.32446
310.7524 72.26697
311.2345 64.96460
311.7166 60.48596
312.1987 58.77832
312.6808 57.65161
313.1630 56.46387
313.6451 54.94800
314.1272 52.79199
314.6093 49.38696
315.0914 45.80383
315.5735 42.63464
316.0557 39.78333
316.5378 36.77295
317.0199 32.37634
317.5020 28.34680
317.9841 26.09790
318.4662 27.80798
318.9484 28.63184
319.4305 26.34558
319.9126 21.91248
320.3947 17.85693
320.8768 14.72119
321.3589 12.29639
321.8411 10.55566
322.3232 9.767578
322.8053 9.049194
323.2874 8.524780
323.7695 7.912231
324.2516 6.769897
324.7338 4.407959
325.2159 2.068115
325.6980 0.3013920
326.1801 0.5953370
326.6622 2.219971
327.1443 6.424805
327.6265 10.67432
328.1086 12.39502
328.5907 8.173096
329.0728 5.189087
329.5549 5.122803
330.0370 8.015991
330.5192 9.578369
331.0013 8.887329
331.4834 7.657471
331.9655 7.105469
332.4476 7.955688
332.9297 8.228760
333.4119 7.574585
333.8940 6.204224
334.3761 4.998657
334.8582 3.969360
335.3403 3.128662
335.8224 2.539429
336.3046 2.347046
336.7867 2.022705
337.2688 1.590698
337.7509 1.010986
338.2330 6.8604000E-02
338.7151 1.463013
339.1973 2.630493
339.6794 2.817383
340.1615 1.947266
340.6436 2.049927
341.1257 3.326172
341.6078 5.191162
342.0900 7.173828
342.5721 9.329224
343.0542 10.76111
343.5363 10.92371
344.0184 10.18896
344.5005 10.11804
344.9827 10.75159
345.4648 11.81689
345.9469 13.02893
346.4290 14.42542
346.9111 16.34863
347.3932 19.11743
347.8754 22.06409
348.3575 23.79089
348.8396 24.34851
349.3217 24.52881
349.8038 24.30249
350.2859 24.08948
350.7681 25.15637
351.2502 27.87842
351.7323 30.95496
352.2144 33.11658
352.6965 34.45801
353.1786 35.21692
353.6608 34.53833
354.1429 33.82019
354.6250 35.18359
355.1071 38.78772
355.5892 42.55139
356.0714 44.65430
356.5535 45.94861
357.0356 47.68628
357.5177 50.75842
357.9998 54.09766
358.4819 56.83740
358.9641 59.09241
359.4462 61.44604
359.9283 64.03784
360.4104 66.93445
360.8925 70.22522
361.3746 74.11584
361.8568 78.04175
362.3389 81.81885
362.8210 85.42981
363.3031 88.91919
363.7852 92.25317
364.2673 95.48694
364.7495 98.51416
365.2316 101.1135
365.7137 104.2970
366.1958 108.6995
366.6779 113.6101
367.1600 118.2240
367.6422 123.0198
368.1243 126.9288
368.6064 128.9697
369.0885 128.9868
369.5706 131.0936
370.0527 137.5647
370.5349 144.3866
371.0170 148.9535
371.4991 149.7261
371.9812 150.7808
372.4633 152.2073
372.9454 154.1256
373.4276 157.0078
373.9097 161.3418
374.3918 165.8577
374.8739 170.0303
375.3560 174.0016
375.8381 177.0377
376.3203 178.6675
376.8024 179.9269
377.2845 182.6621
377.7666 187.2129
378.2487 191.2135
378.7308 193.6025
379.2130 194.6792
379.6951 196.4054
380.1772 198.8922
380.6593 201.4625
381.1414 203.5043
381.6235 205.0508
382.1057 206.6095
382.5878 208.4709
383.0699 210.1335
383.5520 210.5858
384.0341 209.8582
384.5162 208.4515
384.9984 206.0835
385.4805 203.1589
385.9626 201.0730
386.4447 200.5839
386.9268 199.7864
387.4089 196.2838
387.8911 190.6538
388.3732 184.7799
388.8553 179.0393
389.3374 173.9274
389.8195 170.5125
390.3016 168.6058
390.7838 165.8989
391.2659 159.6859
391.7480 152.6168
392.2301 147.5052
392.7122 146.5934
393.1943 145.7416
393.6765 143.2938
394.1586 139.3967
394.6407 134.6077
395.1228 127.0049
395.6049 120.2421
396.0870 116.4866
396.5692 117.0854
397.0513 117.0787
397.5334 115.2175
398.0155 112.3315
398.4976 109.4939
398.9797 106.4386
399.4619 103.7854
399.9440 101.7167
400.4261 100.2161
400.9082 98.75378
401.3903 97.17566
401.8724 95.74573
402.3546 94.71899
402.8367 94.65649
403.3188 93.72205
403.8009 91.40771
404.2830 88.33948
404.7651 86.02344
405.2473 84.50928
405.7294 83.85120
406.2115 84.35901
406.6936 86.12903
407.1757 87.71851
407.6578 89.07043
408.1400 90.17493
408.6221 90.77991
409.1042 90.94397
409.5863 91.71936
410.0684 93.54272
410.5505 96.18970
411.0327 99.53369
411.5148 103.4366
411.9969 106.9825
412.4790 108.9213
412.9611 110.1790
413.4432 113.1069
413.9254 118.2313
414.4075 124.0565
414.8896 129.2313
415.3717 133.8612
415.8538 138.1716
416.3359 141.6904
416.8181 145.2571
417.3002 149.3905
417.7823 154.1736
418.2644 159.9817
418.7465 168.0561
419.2286 176.8312
419.7108 184.7116
420.1929 191.0613
420.6750 196.8052
421.1571 201.8604
421.6392 206.5278
422.1213 211.6528
422.6035 217.4257
423.0856 223.7631
423.5677 230.9509
424.0498 239.4673
424.5319 247.0400
425.0140 253.0892
425.4962 258.3998
425.9783 263.7449
426.4604 268.7843
426.9425 274.4071
427.4246 280.7813
427.9067 287.9091
428.3889 295.4639
428.8710 303.7934
429.3531 311.9230
429.8352 319.3602
430.3173 325.8677
430.7994 332.3706
431.2816 338.9438
431.7637 345.3752
432.2458 351.3522
432.7279 356.8865
433.2100 361.4401
433.6921 364.2110
434.1743 365.9343
434.6564 369.6208
435.1385 375.3687
435.6206 381.1201
436.1027 385.2847
436.5848 388.0975
437.0670 390.2257
437.5491 391.8904
438.0312 392.7164
438.5133 391.5936
438.9954 389.2152
439.4775 387.4852
439.9597 388.9064
440.4418 390.4811
440.9239 389.1231
441.4060 384.6666
441.8881 380.0089
442.3702 377.3984
442.8524 375.1791
443.3345 371.7273
443.8166 366.2383
444.2987 359.8779
444.7808 352.9954
445.2629 345.4901
445.7451 337.0102
446.2272 327.0984
446.7093 316.7207
447.1914 306.1625
447.6735 295.2628
448.1556 284.6238
448.6378 274.2684
449.1199 264.2567
449.6020 254.6833
450.0841 246.0626
450.5662 237.3537
451.0483 228.9922
451.5305 220.3718
452.0126 208.5029
452.4947 192.1821
452.9768 176.0054
453.4589 162.6305
453.9410 152.0234
454.4232 140.8517
454.9053 128.5596
455.3874 116.6830
455.8695 107.2499
456.3516 99.97131
456.8337 93.14819
457.3159 86.34784
457.7980 79.47095
458.2801 72.11456
458.7622 64.40479
459.2443 56.91956
459.7264 50.21185
460.2086 43.99493
460.6907 38.10748
461.1728 32.65277
461.6549 27.03961
462.1370 20.46265
462.6191 13.63715
463.1013 7.766541
463.5834 3.312195
464.0655 0.1315920
464.5476 2.325378
465.0297 3.420593
465.5118 4.646973
465.9940 5.868469
466.4761 7.635864
466.9582 10.44293
467.4403 16.24774
467.9224 19.66376
468.4045 19.00592
468.8867 16.60394
469.3688 15.82367
469.8509 17.65613
470.3330 19.32776
470.8151 20.22986
471.2972 20.40930
471.7794 20.46320
472.2615 20.48737
472.7436 20.09760
473.2257 18.78619
473.7078 16.52179
474.1899 14.83130
474.6721 13.92310
475.1542 13.32617
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