#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:43:39 +0300 (Thu, 07 Jun 2018) $
#$Revision: 960 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100041.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_2100041
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        R110188
_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            R110188.rod
_rod_data_source.block           3500000
_rod_database.code               2100041
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
186.9155 0.0000000E+00
187.3976 0.8273930
187.8798 0.8822020
188.3619 2.100830
188.8440 7.749512
189.3261 13.62415
189.8082 19.62073
190.2903 26.97510
190.7725 35.75403
191.2546 46.13965
191.7367 59.38647
192.2188 75.91724
192.7009 94.13525
193.1830 111.1396
193.6652 126.7968
194.1473 142.8412
194.6294 159.7955
195.1115 177.6862
195.5936 197.3104
196.0757 219.1407
196.5579 242.1945
197.0400 264.9495
197.5221 287.1238
198.0042 308.9103
198.4863 330.6637
198.9684 352.3229
199.4506 373.9160
199.9327 395.4419
200.4148 416.6844
200.8969 437.3621
201.3790 458.0129
201.8611 476.4272
202.3433 491.4578
202.8254 503.0929
203.3075 512.8184
203.7896 521.7502
204.2717 528.5349
204.7538 534.7623
205.2360 537.4779
205.7181 534.8773
206.2002 527.7920
206.6823 515.6036
207.1644 497.4039
207.6465 475.2312
208.1287 450.5303
208.6108 425.8307
209.0929 401.3727
209.5750 376.1113
210.0571 349.3483
210.5392 320.4388
211.0214 292.3682
211.5035 265.0839
211.9856 239.0109
212.4677 214.7959
212.9498 192.6807
213.4319 171.9460
213.9140 151.8999
214.3962 132.3679
214.8783 113.9523
215.3604 96.67163
215.8425 80.55029
216.3246 66.68555
216.8067 55.62964
217.2889 45.49060
217.7710 34.67688
218.2531 22.08960
218.7352 11.93762
219.2173 4.673706
219.6994 2.8198000E-02
220.1816 3.089844
220.6637 3.857788
221.1458 4.293945
221.6279 5.905029
222.1100 9.892090
222.5921 11.82861
223.0743 10.59021
223.5564 6.995483
224.0385 4.933350
224.5206 5.120117
225.0027 5.702393
225.4848 5.923828
225.9670 6.850708
226.4491 4.622437
226.9312 2.066650
227.4133 12.23132
227.8954 21.40100
228.3775 28.78577
228.8597 36.10291
229.3418 44.17542
229.8239 52.72937
230.3060 62.62500
230.7881 74.06213
231.2702 86.89099
231.7524 99.96863
232.2345 112.7943
232.7166 126.2528
233.1987 140.5645
233.6808 155.2168
234.1629 171.7461
234.6451 190.9817
235.1272 212.2568
235.6093 233.0280
236.0914 252.9011
236.5735 272.8726
237.0556 293.7070
237.5378 315.7511
238.0199 338.4950
238.5020 360.9321
238.9841 383.5739
239.4662 408.9650
239.9483 438.8374
240.4305 469.1055
240.9126 498.0847
241.3947 525.6484
241.8768 553.1898
242.3589 580.6080
242.8410 607.9500
243.3232 635.0448
243.8053 661.4772
244.2874 687.7487
244.7695 713.9874
245.2516 740.1250
245.7337 766.0797
246.2159 791.8605
246.6980 817.4690
247.1801 842.8035
247.6622 869.4058
248.1443 893.6863
248.6264 913.5823
249.1086 928.0991
249.5907 940.8542
250.0728 951.6938
250.5549 960.8866
251.0370 969.2759
251.5191 977.6951
252.0013 984.0897
252.4834 987.7391
252.9655 988.7825
253.4476 986.7461
253.9297 981.2297
254.4118 972.8682
254.8940 962.7908
255.3761 950.7432
255.8582 937.3579
256.3403 922.9204
256.8224 907.4498
257.3046 890.9906
257.7867 873.9897
258.2688 855.8241
258.7509 835.0632
259.2330 810.8208
259.7151 786.1954
260.1973 762.3411
260.6794 740.1428
261.1615 716.6567
261.6436 691.8673
262.1257 666.1068
262.6078 639.8447
263.0900 613.0770
263.5721 586.4768
264.0542 560.3038
264.5363 533.9954
265.0184 510.3284
265.5005 489.9542
265.9827 471.0516
266.4648 450.0896
266.9469 425.8379
267.4290 403.6100
267.9111 385.4913
268.3932 371.9054
268.8754 356.2397
269.3575 337.5514
269.8396 318.1967
270.3217 301.7560
270.8038 289.0963
271.2859 275.9454
271.7681 260.5698
272.2502 243.1761
272.7323 228.9557
273.2144 218.9773
273.6965 210.4899
274.1786 200.5547
274.6608 188.7158
275.1429 177.4501
275.6250 167.5017
276.1071 158.7285
276.5892 149.4326
277.0714 139.4543
277.5535 129.5811
278.0356 120.6826
278.5177 112.9703
278.9998 105.5780
279.4819 98.37439
279.9641 91.07422
280.4462 83.37598
280.9283 75.30444
281.4104 67.83044
281.8925 61.79785
282.3746 57.09888
282.8568 51.62036
283.3389 44.84180
283.8210 37.25940
284.3031 30.47083
284.7852 24.72363
285.2673 19.68494
285.7495 15.08887
286.2316 10.96094
286.7137 7.468628
287.1958 4.773926
287.6779 2.544312
288.1600 3.9306998E-02
288.6422 2.996826
289.1243 5.585693
289.6064 7.193481
290.0885 7.989746
290.5706 8.603027
291.0527 9.046997
291.5349 9.525513
292.0170 10.76050
292.4991 12.62988
292.9812 13.71924
293.4633 12.60156
293.9454 10.03857
294.4276 8.587646
294.9097 8.562012
295.3918 8.895020
295.8739 8.433838
296.3560 7.220581
296.8381 5.437866
297.3203 2.452881
297.8024 0.9013670
298.2845 2.581421
298.7666 2.405273
299.2487 2.134399
299.7308 3.434692
300.2130 6.074829
300.6951 9.355103
301.1772 13.19543
301.6593 17.39819
302.1414 21.99060
302.6235 26.91272
303.1057 31.45142
303.5878 34.21729
304.0699 36.22046
304.5520 39.35278
305.0341 45.13770
305.5162 51.46643
305.9984 55.66748
306.4805 58.07654
306.9626 61.25427
307.4447 67.75366
307.9268 75.79578
308.4089 82.91565
308.8911 87.99414
309.3732 92.76147
309.8553 98.53857
310.3374 105.1265
310.8195 111.9821
311.3016 118.1676
311.7838 124.7041
312.2659 132.8158
312.7480 143.3715
313.2301 153.8881
313.7122 163.1219
314.1943 171.3569
314.6765 178.9884
315.1586 185.1920
315.6407 191.5421
316.1228 199.3007
316.6049 208.9215
317.0870 218.5491
317.5692 227.3248
318.0513 235.5596
318.5334 243.6278
319.0155 252.2278
319.4976 260.2107
319.9797 266.3724
320.4619 270.3901
320.9440 275.8420
321.4261 285.1875
321.9082 295.7872
322.3903 305.1055
322.8724 311.6514
323.3546 317.7858
323.8367 323.8008
324.3188 329.7374
324.8009 336.3057
325.2830 344.3387
325.7651 352.5535
326.2473 360.1100
326.7294 366.7625
327.2115 373.0155
327.6936 378.9647
328.1757 384.5804
328.6578 389.8685
329.1400 394.2172
329.6221 398.8220
330.1042 404.3038
330.5863 411.8197
331.0684 418.3136
331.5505 422.9429
332.0327 426.6451
332.5148 431.4977
332.9969 438.2015
333.4790 445.0277
333.9611 451.4968
334.4432 457.5417
334.9254 463.3333
335.4075 469.0880
335.8896 474.2582
336.3717 477.8328
336.8538 478.9061
337.3359 480.4714
337.8180 483.6201
338.3001 488.3065
338.7823 491.7896
339.2644 493.7350
339.7465 495.1516
340.2286 496.9147
340.7107 499.0328
341.1928 501.7224
341.6750 505.4031
342.1571 509.5980
342.6392 512.0874
343.1213 512.7360
343.6034 512.6019
344.0855 512.2844
344.5677 511.7732
345.0498 510.7911
345.5319 508.8026
346.0140 507.1060
346.4961 509.3597
346.9782 515.3800
347.4604 520.1747
347.9425 519.5919
348.4246 515.2957
348.9067 513.6071
349.3888 515.1918
349.8709 517.6609
350.3531 518.1724
350.8352 517.1682
351.3173 516.2496
351.7994 516.3223
352.2815 516.8029
352.7636 516.5344
353.2458 515.5062
353.7279 514.8313
354.2100 515.8744
354.6921 517.7910
355.1742 519.2367
355.6563 520.0592
356.1385 519.9067
356.6206 517.9622
357.1027 514.4550
357.5848 510.9313
358.0669 507.9641
358.5490 505.6276
359.0312 504.1504
359.5133 504.0881
359.9954 503.5271
360.4775 501.0164
360.9596 497.2787
361.4417 493.8441
361.9239 491.3145
362.4060 489.3572
362.8881 488.2781
363.3702 488.4854
363.8523 486.7485
364.3344 480.6541
364.8166 472.6641
365.2987 465.4556
365.7808 459.9126
366.2629 455.1696
366.7450 451.4580
367.2271 448.7482
367.7093 445.3319
368.1914 440.9476
368.6735 435.8142
369.1556 430.0074
369.6377 422.5367
370.1198 415.7882
370.6020 409.9692
371.0841 404.9325
371.5662 400.2247
372.0483 396.6110
372.5304 392.4445
373.0125 386.9500
373.4947 379.7126
373.9768 372.4097
374.4589 364.9437
374.9410 357.3951
375.4231 350.0787
375.9052 343.1438
376.3874 335.9500
376.8695 328.4354
377.3516 320.5173
377.8337 312.3315
378.3158 303.7853
378.7979 295.0114
379.2801 286.1726
379.7622 277.1846
380.2443 268.4489
380.7264 259.8984
381.2085 251.6385
381.6906 243.9092
382.1728 236.7363
382.6549 229.7129
383.1370 222.8409
383.6191 215.9296
384.1012 208.5547
384.5833 200.4952
385.0655 192.1173
385.5476 183.8209
386.0297 175.5570
386.5118 167.6907
386.9939 160.1029
387.4760 153.0427
387.9582 147.1261
388.4403 142.3248
388.9224 137.5192
389.4045 131.8540
389.8866 125.6936
390.3687 119.4945
390.8509 113.6652
391.3330 107.7222
391.8151 100.7528
392.2972 93.17603
392.7793 86.52966
393.2614 82.25195
393.7436 78.79163
394.2257 74.93286
394.7078 70.35767
395.1899 65.70081
395.6720 60.90344
396.1541 56.19653
396.6363 51.95801
397.1184 48.77673
397.6005 45.59900
398.0826 41.84546
398.5647 37.32629
399.0468 33.64453
399.5290 31.97778
400.0111 30.63440
400.4932 28.22327
400.9753 23.06140
401.4574 19.10779
401.9395 17.29688
402.4217 17.10486
402.9038 16.10913
403.3859 14.00293
403.8680 11.55334
404.3501 8.989624
404.8322 6.121582
405.3144 3.963501
405.7965 2.710693
406.2786 1.977417
406.7607 1.191650
407.2428 0.3287350
407.7249 0.4694820
408.2071 1.136475
408.6892 1.691162
409.1713 2.072876
409.6534 2.231934
410.1355 2.600098
410.6176 3.934082
411.0998 5.995239
411.5819 7.208740
412.0640 7.036011
412.5461 6.289429
413.0282 6.497437
413.5103 7.464844
413.9925 8.066284
414.4746 7.214722
414.9567 5.745850
415.4388 5.127075
415.9209 5.592896
416.4030 5.896240
416.8852 4.520752
417.3673 2.372803
417.8494 0.9278560
418.3315 0.8195800
418.8136 1.523804
419.2957 3.573364
419.7779 6.551270
420.2600 8.034180
420.7421 5.821289
421.2242 2.307129
421.7063 0.8133540
422.1884 3.212402
422.6706 5.312988
423.1527 7.302979
423.6348 9.062134
424.1169 10.36829
424.5990 10.78687
425.0811 11.11340
425.5633 11.33936
426.0454 11.29065
426.5275 12.30469
427.0096 14.99194
427.4917 18.22107
427.9738 21.08344
428.4560 23.43317
428.9381 25.69714
429.4202 28.05475
429.9023 30.31281
430.3844 31.64417
430.8665 31.63751
431.3487 31.88232
431.8308 33.40540
432.3129 36.30334
432.7950 38.56696
433.2771 40.08179
433.7592 41.23492
434.2414 42.38513
434.7235 43.55823
435.2056 45.07635
435.6877 47.44995
436.1698 49.96735
436.6519 50.63031
437.1341 49.56189
437.6162 48.88177
438.0983 50.48578
438.5804 53.43982
439.0625 56.18768
439.5446 58.49438
440.0268 60.50171
440.5089 62.35486
440.9910 63.99768
441.4731 65.32684
441.9552 65.85950
442.4373 66.39026
442.9195 67.56128
443.4016 69.36023
443.8837 70.88019
444.3658 71.77002
444.8479 72.18982
445.3300 72.24225
445.8122 71.03223
446.2943 70.60870
446.7764 71.69379
447.2585 73.80511
447.7406 75.71869
448.2227 77.51440
448.7049 78.94305
449.1870 79.96161
449.6691 80.61401
450.1512 80.62213
450.6333 79.50580
451.1154 78.32196
451.5976 78.29871
452.0797 80.08783
452.5618 80.94135
453.0439 80.21210
453.5260 78.42908
454.0081 76.72809
454.4903 74.95966
454.9724 74.22729
455.4545 75.73621
455.9366 79.08026
456.4187 81.22015
456.9008 81.92206
457.3830 82.13275
457.8651 83.05743
458.3472 84.42017
458.8293 85.38757
459.3114 85.43890
459.7935 85.19232
460.2757 85.41998
460.7578 86.03400
461.2399 86.59827
461.7220 86.37769
462.2041 86.23267
462.6862 87.20996
463.1684 89.74731
463.6505 92.16913
464.1326 94.03381
464.6147 95.14764
465.0968 95.23596
465.5789 92.95947
466.0611 91.05048
466.5432 90.33234
467.0253 90.77985
467.5074 91.61627
467.9895 93.43427
468.4716 95.09540
468.9538 95.95673
469.4359 95.26440
469.9180 95.59119
470.4001 97.50134
470.8822 99.94287
471.3643 101.2399
471.8465 100.8765
472.3286 101.5171
472.8107 104.2567
473.2928 108.4250
473.7749 110.5717
474.2570 110.3813
474.7392 109.6745
475.2213 109.5131
475.7034 109.9691
476.1855 111.5752
476.6676 114.6345
477.1497 117.7331
477.6319 119.1136
478.1140 119.2576
478.5961 119.4043
479.0782 119.6384
479.5603 120.0810
480.0424 121.1304
480.5246 122.7311
481.0067 124.3398
481.4888 125.7097
481.9709 126.7387
482.4530 127.3876
482.9352 127.6927
483.4173 127.5637
483.8994 126.9263
484.3815 125.9233
484.8636 124.7307
485.3457 122.5095
485.8279 120.8198
486.3100 120.5220
486.7921 121.7044
487.2742 122.0728
487.7563 121.3597
488.2384 119.9063
488.7206 117.8421
489.2027 114.8602
489.6848 112.3660
490.1669 110.5098
490.6490 109.0200
491.1311 107.4861
491.6133 105.9927
492.0954 104.1899
492.5775 101.8301
493.0596 99.10492
493.5417 96.61572
494.0238 94.37683
494.5060 92.42773
494.9881 91.15216
495.4702 90.12885
495.9523 88.04407
496.4344 84.50635
496.9165 81.09613
497.3987 79.37732
497.8808 78.88733
498.3629 78.82843
498.8450 79.55560
499.3271 79.99756
499.8092 79.59210
500.2914 78.34631
500.7735 76.45538
501.2556 73.04224
501.7377 69.64917
502.2198 67.28064
502.7019 66.48584
503.1841 65.49481
503.6662 63.70197
504.1483 61.77313
504.6304 60.54523
505.1125 60.67291
505.5946 60.48730
506.0768 59.75867
506.5589 58.51648
507.0410 56.65350
507.5231 53.76581
508.0052 51.37976
508.4873 50.46338
508.9695 51.06232
509.4516 51.46930
509.9337 51.72662
510.4158 51.51135
510.8979 50.16418
511.3800 47.90973
511.8622 45.83698
512.3443 44.07867
512.8264 42.85449
513.3085 42.93182
513.7906 43.89636
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