#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:43:36 +0300 (Thu, 07 Jun 2018) $
#$Revision: 959 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100040.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_2100040
loop_
_publ_author_name
'Wechsler, B. A.'
'Von Dreele, R. B.'
_publ_section_title
;
 Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 1773
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        R110187
_chemical_formula_sum            'Mg O5 Ti2'
_chemical_name_mineral           Armalcolite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-B 2 2b'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7492
_cell_length_b                   9.9896
_cell_length_c                   3.7460
_cell_volume                     364.825
_exptl_crystal_density_diffrn    3.642
_cod_original_formula_sum        '(Mg Ti2) O5'
_cod_database_code               9011263
_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            R110187.rod
_rod_data_source.block           3500000
_rod_database.code               2100040
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 9011263 COD http://www.crystallography.net/cod/9011263.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
185.9513 0.0000000E+00
186.4334 0.5192870
186.9155 0.7811280
187.3976 1.897583
187.8798 1.140991
188.3619 9.769043
188.8440 21.96887
189.3261 34.99854
189.8082 48.74854
190.2903 63.67236
190.7725 79.93506
191.2546 98.00610
191.7367 118.0205
192.2188 139.7432
192.7009 163.0057
193.1830 187.6019
193.6652 213.3632
194.1473 239.6497
194.6294 265.6860
195.1115 292.2799
195.5936 321.9420
196.0757 354.8982
196.5579 390.1633
197.0400 425.7506
197.5221 461.1606
198.0042 498.3574
198.4863 540.0602
198.9684 586.2356
199.4506 630.2637
199.9327 670.9175
200.4148 709.7275
200.8969 750.2103
201.3790 793.5658
201.8611 834.6924
202.3433 872.3281
202.8254 908.1003
203.3075 940.5754
203.7896 970.5875
204.2717 994.4878
204.7538 1006.125
205.2360 1006.539
205.7181 996.2349
206.2002 968.6858
206.6823 921.1580
207.1644 867.9855
207.6465 807.6261
208.1287 743.1188
208.6108 682.7985
209.0929 627.7616
209.5750 575.0116
210.0571 522.8789
210.5392 470.4052
211.0214 421.7947
211.5035 377.4995
211.9856 337.3961
212.4677 299.6635
212.9498 263.9517
213.4319 231.2792
213.9140 202.1050
214.3962 176.7698
214.8783 153.7339
215.3604 133.3236
215.8425 115.1034
216.3246 97.85376
216.8067 80.85620
217.2889 65.91223
217.7710 54.53345
218.2531 48.25159
218.7352 40.73303
219.2173 30.73889
219.6994 18.97937
220.1816 9.154419
220.6637 1.329102
221.1458 4.971558
221.6279 9.958008
222.1100 13.52014
222.5921 16.03223
223.0743 16.90808
223.5564 16.71948
224.0385 18.38428
224.5206 23.34302
225.0027 27.89587
225.4848 29.64709
225.9670 27.59009
226.4491 25.13391
226.9312 22.54932
227.4133 19.74963
227.8954 16.09790
228.3775 11.97534
228.8597 6.626099
229.3418 0.3736570
229.8239 9.289307
230.3060 19.09058
230.7881 29.27588
231.2702 40.22180
231.7524 53.10120
232.2345 67.13013
232.7166 83.75037
233.1987 104.0092
233.6808 129.9783
234.1629 154.6038
234.6451 176.2823
235.1272 196.2585
235.6093 220.5178
236.0914 249.8341
236.5735 282.3516
237.0556 317.2180
237.5378 354.9425
238.0199 393.9117
238.5020 433.7283
238.9841 474.9393
239.4662 517.8199
239.9483 561.6000
240.4305 608.2755
240.9126 659.6675
241.3947 717.7924
241.8768 776.2170
242.3589 833.8340
242.8410 891.3743
243.3232 953.0038
243.8053 1020.092
244.2874 1089.872
244.7695 1160.717
245.2516 1233.760
245.7337 1306.053
246.2159 1376.375
246.6980 1446.200
247.1801 1519.050
247.6622 1597.474
248.1443 1676.055
248.6264 1751.757
249.1086 1825.590
249.5907 1895.275
250.0728 1960.934
250.5549 2022.413
251.0370 2079.478
251.5191 2133.224
252.0013 2181.085
252.4834 2222.592
252.9655 2257.290
253.4476 2286.033
253.9297 2309.135
254.4118 2326.174
254.8940 2336.052
255.3761 2336.155
255.8582 2333.727
256.3403 2331.643
256.8224 2330.369
257.3046 2327.332
257.7867 2320.780
258.2688 2313.455
258.7509 2310.781
259.2330 2313.484
259.7151 2319.158
260.1973 2326.792
260.6794 2335.705
261.1615 2349.046
261.6436 2368.378
262.1257 2390.594
262.6078 2410.400
263.0900 2426.866
263.5721 2443.023
264.0542 2460.873
264.5363 2482.041
265.0184 2496.340
265.5005 2504.024
265.9827 2505.264
266.4648 2500.229
266.9469 2488.695
267.4290 2471.741
267.9111 2450.217
268.3932 2424.431
268.8754 2388.463
269.3575 2340.359
269.8396 2285.033
270.3217 2229.318
270.8038 2174.067
271.2859 2115.370
271.7681 2051.789
272.2502 1983.725
272.7323 1915.329
273.2144 1847.492
273.6965 1779.750
274.1786 1711.834
274.6608 1642.834
275.1429 1575.427
275.6250 1510.379
276.1071 1447.728
276.5892 1384.930
277.0714 1322.556
277.5535 1260.853
278.0356 1199.845
278.5177 1139.279
278.9998 1081.312
279.4819 1026.873
279.9641 975.2593
280.4462 925.2911
280.9283 876.8757
281.4104 830.4907
281.8925 786.3300
282.3746 744.2352
282.8568 701.8213
283.3389 658.2539
283.8210 615.1102
284.3031 576.4661
284.7852 542.5293
285.2673 510.7458
285.7495 478.5067
286.2316 446.1339
286.7137 417.4484
287.1958 393.4054
287.6779 372.7025
288.1600 353.5544
288.6422 335.8601
289.1243 317.3062
289.6064 295.5001
290.0885 271.2754
290.5706 250.1973
291.0527 233.0734
291.5349 218.3453
292.0170 203.9443
292.4991 189.9282
292.9812 175.9055
293.4633 161.7472
293.9454 147.4966
294.4276 133.3025
294.9097 119.2040
295.3918 105.6110
295.8739 92.76147
296.3560 80.87354
296.8381 70.40222
297.3203 62.08997
297.8024 55.37354
298.2845 49.18005
298.7666 43.50989
299.2487 38.04797
299.7308 32.30139
300.2130 26.42017
300.6951 20.88782
301.1772 15.45667
301.6593 10.69421
302.1414 7.132446
302.6235 4.797241
303.1057 4.194702
303.5878 6.616577
304.0699 11.00684
304.5520 15.37183
305.0341 19.04187
305.5162 22.42175
305.9984 25.51917
306.4805 28.47107
306.9626 32.47705
307.4447 38.43481
307.9268 45.87842
308.4089 54.06311
308.8911 62.54187
309.3732 72.12085
309.8553 83.34326
310.3374 96.12097
310.8195 110.4663
311.3016 126.6093
311.7838 143.9801
312.2659 162.2977
312.7480 181.4808
313.2301 201.4456
313.7122 222.0802
314.1943 243.6901
314.6765 266.4695
315.1586 291.3237
315.6407 316.7366
316.1228 341.7045
316.6049 365.4951
317.0870 390.9500
317.5692 420.4850
318.0513 451.9951
318.5334 482.3613
319.0155 508.5831
319.4976 535.1907
319.9797 563.8745
320.4619 594.8361
320.9440 627.0177
321.4261 661.4088
321.9082 695.9954
322.3903 728.7188
322.8724 757.7769
323.3546 786.6123
323.8367 816.7729
324.3188 848.1001
324.8009 876.8989
325.2830 900.5541
325.7651 922.3430
326.2473 944.3159
326.7294 970.8633
327.2115 992.7803
327.6936 1008.136
328.1757 1017.864
328.6578 1026.726
329.1400 1035.801
329.6221 1042.965
330.1042 1047.531
330.5863 1050.843
331.0684 1049.515
331.5505 1042.044
332.0327 1030.208
332.5148 1017.901
332.9969 1004.654
333.4790 991.2064
333.9611 977.7197
334.4432 964.4797
334.9254 950.0220
335.4075 935.0483
335.8896 918.3340
336.3717 897.6849
336.8538 871.6090
337.3359 845.5044
337.8180 820.6428
338.3001 797.1462
338.7823 775.9893
339.2644 758.5566
339.7465 741.3201
340.2286 720.5090
340.7107 695.7343
341.1928 670.9176
341.6750 646.9858
342.1571 623.8536
342.6392 602.9922
343.1213 584.6090
343.6034 566.5211
344.0855 546.1454
344.5677 523.8281
345.0498 503.7708
345.5319 486.7896
346.0140 472.0345
346.4961 458.0819
346.9782 444.9836
347.4604 432.6434
347.9425 420.8107
348.4246 409.6892
348.9067 400.5967
349.3888 393.7034
349.8709 388.2952
350.3531 383.9791
350.8352 380.5363
351.3173 377.1864
351.7994 372.7715
352.2815 368.4507
352.7636 365.8969
353.2458 365.0919
353.7279 366.1600
354.2100 370.3541
354.6921 376.2971
355.1742 381.5990
355.6563 385.2936
356.1385 388.3153
356.6206 390.7109
357.1027 392.8662
357.5848 396.6566
358.0669 404.4878
358.5490 413.8647
359.0312 422.3969
359.5133 429.4727
359.9954 436.2035
360.4775 443.8662
360.9596 451.7190
361.4417 458.0668
361.9239 461.9386
362.4060 464.4596
362.8881 466.1234
363.3702 466.9287
363.8523 467.2568
364.3344 468.3059
364.8166 468.5806
365.2987 466.3420
365.7808 458.7340
366.2629 451.1282
366.7450 446.1234
367.2271 443.6941
367.7093 437.5699
368.1914 425.4429
368.6735 410.3623
369.1556 394.1360
369.6377 376.4818
370.1198 358.5950
370.6020 340.8064
371.0841 322.8348
371.5662 303.5077
372.0483 281.7957
372.5304 260.2517
373.0125 240.0199
373.4947 221.9972
373.9768 203.0284
374.4589 182.3287
374.9410 161.0770
375.4231 141.4794
375.9052 123.7046
376.3874 106.7496
376.8695 90.40552
377.3516 74.50024
377.8337 60.52454
378.3158 48.69373
378.7979 37.70251
379.2801 26.20300
379.7622 14.00586
380.2443 3.157227
380.7264 6.078613
381.2085 13.78711
381.6906 20.34094
382.1728 25.73767
382.6549 29.87366
383.1370 32.35352
383.6191 33.45850
384.1012 33.84192
384.5833 33.43311
385.0655 33.02795
385.5476 34.53259
386.0297 37.21960
386.5118 38.19019
386.9939 34.75208
387.4760 29.31250
387.9582 25.32971
388.4403 22.85730
388.9224 20.82019
389.4045 18.76880
389.8866 16.47034
390.3687 13.56006
390.8509 9.385864
391.3330 5.098145
391.8151 2.003540
392.2972 0.3629150
392.7793 3.863281
393.2614 10.71533
393.7436 18.21301
394.2257 24.40259
394.7078 28.34155
395.1899 32.32605
395.6720 37.32996
396.1541 42.84119
396.6363 48.04956
397.1184 53.18298
397.6005 57.56531
398.0826 60.26453
398.5647 60.81445
399.0468 63.43481
399.5290 71.09790
400.0111 79.54919
400.4932 85.33386
400.9753 85.28662
401.4574 86.85962
401.9395 91.45435
402.4217 98.33984
402.9038 103.9683
403.3859 107.6783
403.8680 111.1168
404.3501 115.1312
404.8322 119.9928
405.3144 124.3621
405.7965 127.9484
406.2786 131.3595
406.7607 135.3978
407.2428 139.9788
407.7249 145.6901
408.2071 153.0618
408.6892 161.7855
409.1713 169.5439
409.6534 176.1313
410.1355 183.0277
410.6176 191.5256
411.0998 201.5179
411.5819 212.4806
412.0640 224.6687
412.5461 237.1815
413.0282 248.5162
413.5103 258.8568
413.9925 269.4773
414.4746 281.2312
414.9567 293.7935
415.4388 306.8077
415.9209 320.4423
416.4030 333.5406
416.8852 346.0601
417.3673 357.3674
417.8494 366.4872
418.3315 371.0895
418.8136 375.1049
419.2957 381.6493
419.7779 390.2373
420.2600 397.7157
420.7421 402.3944
421.2242 405.5861
421.7063 408.2255
422.1884 410.7456
422.6706 412.2954
423.1527 413.4906
423.6348 413.4807
424.1169 410.7037
424.5990 403.0513
425.0811 394.2933
425.5633 385.3033
426.0454 376.0236
426.5275 366.9064
427.0096 358.7704
427.4917 349.9497
427.9738 338.8341
428.4560 324.0582
428.9381 309.8799
429.4202 297.0452
429.9023 285.2794
430.3844 272.6266
430.8665 258.7999
431.3487 245.1731
431.8308 232.5468
432.3129 221.0490
432.7950 209.3198
433.2771 197.2584
433.7592 185.3931
434.2414 174.1339
434.7235 163.4805
435.2056 153.2996
435.6877 143.4340
436.1698 134.1683
436.6519 125.8054
437.1341 118.3708
437.6162 112.0487
438.0983 107.8041
438.5804 104.1157
439.0625 98.72705
439.5446 90.93982
440.0268 82.68274
440.5089 75.05798
440.9910 68.31299
441.4731 63.01587
441.9552 60.63342
442.4373 58.77612
442.9195 55.66809
443.4016 51.19165
443.8837 46.89807
444.3658 43.82422
444.8479 41.27283
445.3300 38.63818
445.8122 34.58594
446.2943 31.68884
446.7764 30.99292
447.2585 31.73743
447.7406 31.99109
448.2227 31.30457
448.7049 30.54041
449.1870 29.97205
449.6691 29.71924
450.1512 28.69934
450.6333 26.23511
451.1154 23.81152
451.5976 22.79956
452.0797 23.36304
452.5618 25.20862
453.0439 29.03735
453.5260 33.77405
454.0081 35.44531
454.4903 33.50049
454.9724 32.07397
455.4545 33.96692
455.9366 38.65210
456.4187 42.08337
456.9008 43.95874
457.3830 45.51172
457.8651 48.28357
458.3472 51.94104
458.8293 55.47986
459.3114 58.43091
459.7935 61.20923
460.2757 64.17163
460.7578 67.35071
461.2399 70.93982
461.7220 75.53442
462.2041 80.33057
462.6862 84.26111
463.1684 86.79199
463.6505 90.27466
464.1326 97.16418
464.6147 105.3568
465.0968 112.1731
465.5789 115.3678
466.0611 118.5304
466.5432 122.6062
467.0253 127.6014
467.5074 133.1130
467.9895 139.9066
468.4716 146.6255
468.9538 152.4639
469.4359 156.1750
469.9180 161.6697
470.4001 169.6918
470.8822 179.0649
471.3643 188.0944
471.8465 196.6572
472.3286 205.0364
472.8107 213.1915
473.2928 221.1110
473.7749 229.2076
474.2570 237.4866
474.7392 246.0446
475.2213 254.6748
475.7034 263.3619
476.1855 273.1238
476.6676 284.4952
477.1497 295.5292
477.6319 302.8918
478.1140 307.6552
478.5961 313.1383
479.0782 321.4297
479.5603 330.7656
480.0424 339.3685
480.5246 347.1594
481.0067 353.9758
481.4888 359.2254
481.9709 363.7653
482.4530 368.5166
482.9352 374.1999
483.4173 378.6844
483.8994 380.5345
484.3815 380.8114
484.8636 381.1273
485.3457 381.8495
485.8279 382.5380
486.3100 383.8184
486.7921 385.6531
487.2742 385.1259
487.7563 380.3820
488.2384 375.1823
488.7206 371.9686
489.2027 372.5065
489.6848 370.2224
490.1669 364.1567
490.6490 356.1768
491.1311 348.9725
491.6133 342.7626
492.0954 336.7477
492.5775 330.8657
493.0596 324.9009
493.5417 317.8145
494.0238 309.6337
494.5060 301.1886
494.9881 293.1261
495.4702 285.3304
495.9523 277.0593
496.4344 268.1650
496.9165 259.2916
497.3987 251.0108
497.8808 243.1818
498.3629 235.7767
498.8450 229.6804
499.3271 223.2135
499.8092 214.8254
500.2914 204.8562
500.7735 196.0561
501.2556 190.4105
501.7377 185.2974
502.2198 179.0075
502.7019 170.3488
503.1841 162.8836
503.6662 157.6431
504.1483 153.5676
504.6304 149.5258
505.1125 145.3824
505.5946 141.6381
506.0768 138.3593
506.5589 135.5126
507.0410 132.7723
507.5231 130.0893
508.0052 127.6287
508.4873 125.3674
508.9695 123.3774
509.4516 121.7245
509.9337 120.3966
510.4158 119.3845
510.8979 119.0173
511.3800 119.0422
511.8622 118.4714
512.3443 116.9547
512.8264 114.8342
513.3085 111.9413
513.7906 108.6318
514.2728 106.1771
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1303.016 0.0000000E+00
