#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:41:50 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1236 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100057.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_2100057
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        R070260
_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 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            R070260.rod
_rod_data_source.block           3500000
_rod_database.code               2100057
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
127.7623 0.0000000E+00
128.2444 0.3835140
128.7265 1.679123
129.2086 3.370316
129.6907 4.712173
130.1729 7.515747
130.6550 7.796219
131.1371 5.153381
131.6192 2.265793
132.1013 0.1544340
132.5834 1.239410
133.0656 1.610886
133.5477 0.4653170
134.0298 1.208176
134.5119 2.684799
134.9940 3.709778
135.4761 4.496429
135.9583 5.510254
136.4404 6.620499
136.9225 8.130814
137.4046 10.21660
137.8867 12.68610
138.3688 15.35983
138.8510 18.26123
139.3331 21.12021
139.8152 22.96159
140.2973 23.02385
140.7794 23.39806
141.2615 25.18056
141.7437 28.10800
142.2258 30.97325
142.7079 32.77600
143.1900 34.34128
143.6721 37.35016
144.1542 42.58704
144.6364 48.42068
145.1185 53.11424
145.6006 56.43675
146.0827 60.01199
146.5648 64.75159
147.0469 70.19308
147.5291 76.04158
148.0112 82.34619
148.4933 88.83997
148.9754 94.76505
149.4575 99.39072
149.9396 104.8425
150.4218 112.2383
150.9039 120.6478
151.3860 128.8339
151.8681 136.1008
152.3502 142.5639
152.8323 148.8203
153.3145 154.4893
153.7966 160.3274
154.2787 167.1589
154.7608 174.3194
155.2429 180.5375
155.7250 184.7368
156.2072 186.7279
156.6893 189.3055
157.1714 192.8849
157.6535 196.5382
158.1356 200.3114
158.6177 203.9551
159.0999 206.8253
159.5820 208.3443
160.0641 208.3084
160.5462 207.2569
161.0283 204.4779
161.5104 201.2394
161.9926 198.5038
162.4747 196.4044
162.9568 194.4362
163.4389 192.0691
163.9210 189.3221
164.4031 186.6910
164.8853 185.0137
165.3674 183.2819
165.8495 179.8181
166.3316 173.9632
166.8137 167.4693
167.2958 161.8118
167.7780 156.8480
168.2601 152.2974
168.7422 148.4213
169.2243 144.9533
169.7064 140.8078
170.1885 135.3461
170.6707 129.8549
171.1528 125.1826
171.6349 121.2190
172.1170 117.4062
172.5991 113.2029
173.0812 108.5692
173.5634 104.4172
174.0455 101.3867
174.5276 98.36948
175.0097 94.76578
175.4918 90.66002
175.9739 86.63240
176.4561 83.41028
176.9382 81.26350
177.4203 78.92450
177.9024 76.40288
178.3845 73.71648
178.8666 70.81729
179.3488 67.74362
179.8309 64.58711
180.3130 61.51364
180.7951 58.51369
181.2772 55.65204
181.7593 52.49600
182.2415 49.73079
182.7236 48.35889
183.2057 48.45840
183.6878 48.65671
184.1699 46.76666
184.6520 41.02615
185.1342 36.62891
185.6163 34.17639
186.0984 32.82097
186.5805 31.59023
187.0626 30.21449
187.5447 28.71942
188.0269 27.07977
188.5090 25.23373
188.9911 23.53304
189.4732 21.99001
189.9553 20.62224
190.4374 19.54024
190.9196 18.87291
191.4017 18.52234
191.8838 18.04988
192.3659 17.36090
192.8480 17.20134
193.3301 18.28435
193.8123 20.26488
194.2944 21.88785
194.7765 22.81033
195.2586 23.25522
195.7407 23.34119
196.2228 23.05629
196.7050 23.10123
197.1871 24.07385
197.6692 25.94092
198.1513 27.91975
198.6334 29.49432
199.1155 31.51686
199.5977 34.63904
200.0798 38.87572
200.5619 43.58516
201.0440 48.37912
201.5261 53.39105
202.0082 57.75995
202.4904 60.67216
202.9725 63.41927
203.4546 66.75958
203.9367 70.72929
204.4188 74.74622
204.9009 77.97949
205.3831 80.04001
205.8652 82.50067
206.3473 85.71057
206.8294 89.06909
207.3115 92.59250
207.7936 96.09624
208.2758 98.97217
208.7579 100.2758
209.2400 99.32791
209.7221 98.14346
210.2042 96.13776
210.6863 94.33739
211.1685 93.68428
211.6506 94.24864
212.1327 95.13159
212.6148 95.01447
213.0969 93.31873
213.5790 91.73280
214.0612 90.13937
214.5433 88.71970
215.0254 87.72102
215.5075 87.17770
215.9896 86.70285
216.4717 85.71451
216.9539 83.76617
217.4360 82.45979
217.9181 82.52560
218.4002 82.82784
218.8823 82.17418
219.3644 80.29404
219.8466 77.97409
220.3287 76.14575
220.8108 74.75293
221.2929 73.77568
221.7750 73.80154
222.2571 74.16402
222.7393 73.83414
223.2214 72.46375
223.7035 70.74545
224.1856 69.67271
224.6677 69.16461
225.1498 68.45906
225.6320 67.22583
226.1141 65.81329
226.5962 64.73584
227.0783 64.09792
227.5604 63.65895
228.0425 63.18163
228.5247 62.70755
229.0068 62.35194
229.4889 62.15025
229.9710 62.05241
230.4531 62.05045
230.9352 62.26256
231.4174 62.34241
231.8995 62.04298
232.3816 61.53410
232.8637 61.01035
233.3458 60.06441
233.8279 58.92436
234.3101 58.81314
234.7922 60.53787
235.2743 62.36501
235.7564 63.14522
236.2385 63.18810
236.7206 63.18692
237.2028 63.52879
237.6849 64.15182
238.1670 64.69615
238.6491 65.13268
239.1312 65.62137
239.6133 66.09059
240.0955 66.58209
240.5776 67.29967
241.0597 68.56941
241.5418 70.12025
242.0239 70.52617
242.5060 68.86366
242.9882 67.26143
243.4703 66.35139
243.9524 65.88509
244.4345 65.45621
244.9166 64.80756
245.3987 64.04736
245.8809 63.73067
246.3630 64.30812
246.8451 64.77142
247.3272 65.06633
247.8093 65.09065
248.2914 64.66751
248.7736 63.67404
249.2557 62.27103
249.7378 61.12703
250.2199 60.64536
250.7020 59.91885
251.1841 58.89040
251.6663 57.54715
252.1484 55.82463
252.6305 53.67432
253.1126 51.27374
253.5947 49.11812
254.0768 47.58719
254.5590 45.87711
255.0411 43.75880
255.5232 41.51195
256.0053 39.36353
256.4874 37.42149
256.9695 35.73830
257.4517 34.44591
257.9338 34.28908
258.4159 33.62103
258.8980 31.60144
259.3801 29.41972
259.8622 28.81404
260.3444 30.32616
260.8265 32.24254
261.3086 31.25488
261.7907 24.18382
262.2728 19.11288
262.7549 17.32201
263.2371 16.97693
263.7192 16.37421
264.2013 15.03886
264.6834 13.43135
265.1655 12.22983
265.6476 11.63776
266.1298 11.01962
266.6119 10.44806
267.0940 9.794601
267.5761 8.812912
268.0582 7.473114
268.5403 6.227921
269.0225 5.672119
269.5046 6.041199
269.9867 6.052170
270.4688 5.464935
270.9509 4.643906
271.4330 3.886887
271.9152 3.233124
272.3973 2.557678
272.8794 1.712662
273.3615 0.6828310
273.8436 0.1526180
274.3257 0.8716740
274.8079 1.344330
275.2900 1.299393
275.7721 0.7724460
276.2542 0.3140260
276.7363 0.3978880
277.2184 0.9545290
277.7006 1.241135
278.1827 0.7548070
278.6648 0.3894500
279.1469 1.046646
279.6290 2.581314
280.1111 3.812424
280.5933 4.013901
281.0754 3.333420
281.5575 2.552841
282.0396 1.358810
282.5217 0.4333950
283.0038 0.3319850
283.4860 0.9267730
283.9681 1.558105
284.4502 1.947083
284.9323 2.173965
285.4144 2.465271
285.8965 2.931961
286.3787 3.223679
286.8608 3.013603
287.3429 2.427269
287.8250 1.881332
288.3071 1.377609
288.7892 1.171928
289.2714 1.894585
289.7535 3.747299
290.2356 4.902161
290.7177 3.810295
291.1998 1.347481
291.6819 4.1717999E-02
292.1641 0.5011140
292.6462 1.618706
293.1283 1.865044
293.6104 1.334763
294.0925 0.5179210
294.5746 0.8117140
295.0568 2.218201
295.5389 2.665031
296.0210 1.751205
296.5031 0.7307280
296.9852 0.7993930
297.4673 1.632805
297.9495 2.429703
298.4316 3.001747
298.9137 3.362572
299.3958 3.461685
299.8779 3.242302
300.3600 3.047180
300.8422 3.167122
301.3243 3.455177
301.8064 3.682289
302.2885 3.772079
302.7706 3.772110
303.2527 3.686638
303.7349 3.517731
304.2170 3.420616
304.6991 3.414536
305.1812 3.587173
305.6633 4.103340
306.1454 5.152359
306.6276 6.182991
307.1097 6.659210
307.5918 6.612724
308.0739 6.695618
308.5560 7.284584
309.0381 7.923210
309.5203 8.006172
310.0024 7.454384
310.4845 7.059715
310.9666 7.479584
311.4487 8.556648
311.9308 9.620178
312.4130 10.67091
312.8951 11.48868
313.3772 11.88519
313.8593 11.91217
314.3414 11.75070
314.8235 11.30131
315.3057 10.76737
315.7878 10.71657
316.2699 11.42298
316.7520 12.12065
317.2341 12.07058
317.7162 11.58598
318.1984 11.32146
318.6805 11.49510
319.1626 12.04323
319.6447 13.12588
320.1268 14.95055
320.6089 16.26608
321.0911 15.77793
321.5732 14.48300
322.0553 13.77034
322.5374 14.11687
323.0195 14.78166
323.5016 15.12007
323.9838 15.13545
324.4659 14.77862
324.9480 13.72959
325.4301 12.48891
325.9122 11.66296
326.3943 11.30508
326.8765 11.20296
327.3586 11.13112
327.8407 11.15462
328.3228 11.75436
328.8049 13.54147
329.2870 15.20119
329.7692 15.20294
330.2513 13.70219
330.7334 12.30578
331.2155 11.93108
331.6976 12.19496
332.1797 12.15615
332.6619 11.59822
333.1440 11.10708
333.6261 11.45500
334.1082 12.26984
334.5903 12.62763
335.0724 11.89087
335.5546 10.70288
336.0367 9.865440
336.5188 9.383423
337.0009 9.123535
337.4830 9.091644
337.9651 9.211731
338.4473 9.385994
338.9294 9.794449
339.4115 10.08261
339.8936 9.844353
340.3757 9.149734
340.8578 8.650551
341.3400 8.697968
341.8221 8.882210
342.3042 8.400436
342.7863 6.984802
343.2684 6.250465
343.7505 7.934349
344.2327 10.85518
344.7148 11.92750
345.1969 10.10268
345.6790 7.478203
346.1611 6.557999
346.6432 7.044960
347.1254 7.295853
347.6075 6.840958
348.0896 5.900124
348.5717 4.529602
349.0538 2.761002
349.5359 1.668297
350.0181 2.448044
350.5002 4.517052
350.9823 5.366180
351.4644 3.554794
351.9465 1.708382
352.4286 1.855583
352.9108 3.606522
353.3929 5.230072
353.8750 5.937691
354.3571 5.892395
354.8392 5.581627
355.3214 4.894920
355.8035 4.321480
356.2856 4.186775
356.7677 4.241478
357.2498 3.957733
357.7319 3.128296
358.2141 2.231308
358.6962 1.975471
359.1783 0.7353210
359.6604 2.905861
360.1425 4.127045
360.6246 4.449242
361.1068 1.183113
361.5889 2.542885
362.0710 2.043907
362.5531 1.466637
363.0352 3.473564
363.5173 0.7251590
363.9995 2.702667
364.4816 2.799461
364.9637 3.759224
365.4458 2.850609
365.9279 2.517838
366.4100 4.055000
366.8922 4.560921
367.3743 3.440857
367.8564 4.451759
368.3385 1.642464
368.8206 2.183655
369.3027 4.173508
369.7849 3.146263
370.2670 4.195511
370.7491 4.452965
371.2312 1.114815
371.7133 4.028297
372.1954 4.239182
372.6776 1.670578
373.1597 4.366638
373.6418 2.179138
374.1239 1.733734
374.6060 2.599113
375.0881 2.096397
375.5703 3.748611
376.0524 2.859589
376.5345 4.120941
377.0166 4.772888
377.4987 3.944435
377.9808 2.424500
378.4630 1.328850
378.9451 1.171753
379.4272 1.693825
379.9093 2.356392
380.3914 3.773796
380.8735 4.234169
381.3557 2.877541
381.8378 1.217186
382.3199 0.3460540
382.8020 0.4157640
383.2841 0.9177780
383.7662 1.367935
384.2484 1.813156
384.7305 1.879753
385.2126 0.7802890
385.6947 5.9386998E-02
386.1768 0.5376430
386.6589 1.756676
387.1411 2.762253
387.6232 2.961075
388.1053 2.566093
388.5874 2.364128
389.0695 2.587975
389.5516 2.553703
390.0338 1.858345
390.5159 1.006126
390.9980 0.4378130
391.4801 0.2763600
391.9622 0.3870090
392.4443 0.6582870
392.9265 1.110382
393.4086 1.543297
393.8907 2.186752
394.3728 2.533844
394.8549 2.059395
395.3370 0.9758680
395.8192 8.9500003E-02
396.3013 1.7960001E-02
396.7834 0.4639660
397.2655 1.017357
397.7476 1.832832
398.2297 2.209816
398.7119 1.324593
399.1940 7.5615004E-02
399.6761 1.045746
400.1582 1.299568
400.6403 1.190865
401.1224 1.015205
401.6046 0.7617870
402.0867 0.4576570
402.5688 0.1724400
403.0509 0.2350230
403.5330 1.138664
404.0151 2.569366
404.4973 3.393959
404.9794 2.564919
405.4615 0.9585190
405.9436 0.1294860
406.4257 0.3091280
406.9078 0.8346330
407.3900 1.230156
407.8721 1.549194
408.3542 1.996124
408.8363 2.985779
409.3184 3.725372
409.8005 3.509445
410.2827 2.579773
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411.2469 1.093544
411.7290 0.8597410
412.2111 1.317581
412.6932 2.934845
413.1754 3.978531
413.6575 3.821838
414.1396 3.126396
414.6217 2.429024
415.1038 1.870415
415.5859 1.620338
416.0681 1.943565
416.5502 2.946129
417.0323 3.304741
417.5144 2.519569
417.9965 1.754509
418.4786 1.427002
418.9608 1.454659
419.4429 1.713135
419.9250 2.134178
420.4071 2.614189
420.8892 2.881020
421.3713 2.875862
421.8535 2.686378
422.3356 2.166512
422.8177 1.560020
423.2998 0.9481200
423.7819 0.3940730
424.2640 6.2065002E-02
424.7462 0.1329880
425.2283 0.6211400
425.7104 1.152542
426.1925 1.859558
426.6746 2.436134
427.1567 2.951042
427.6389 3.236626
428.1210 2.945206
428.6031 1.798943
429.0852 0.3813170
429.5673 2.4811000E-02
430.0494 0.8310170
430.5316 1.734352
431.0137 2.714302
431.4958 3.438805
431.9779 3.609909
432.4600 3.249466
432.9421 2.734550
433.4243 2.294624
433.9064 1.925224
434.3885 1.664131
434.8706 1.536018
435.3527 1.448959
435.8348 1.215530
436.3170 0.9951550
436.7991 1.119171
437.2812 1.859383
437.7633 2.702789
438.2454 3.123039
438.7275 3.186409
439.2097 3.391998
439.6918 3.971611
440.1739 4.600090
440.6560 4.738243
441.1381 4.343956
441.6202 4.144241
442.1024 4.749687
442.5845 5.434143
443.0666 5.237869
443.5487 4.041069
444.0308 2.755753
444.5129 1.972900
444.9951 1.691368
445.4772 1.787743
445.9593 2.628029
446.4414 3.354027
446.9235 3.516945
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