#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:42:38 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1248 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100059.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_2100059
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 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            R110188.rod
_rod_data_source.block           3500000
_rod_database.code               2100059
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
148.9754 0.0000000E+00
149.4575 0.4415280
149.9396 0.6314700
150.4218 7.395874
150.9039 20.86853
151.3860 37.39001
151.8681 55.54028
152.3502 75.26038
152.8323 97.53674
153.3145 124.7345
153.7966 151.8135
154.2787 178.2855
154.7608 203.8247
155.2429 228.4048
155.7250 252.2081
156.2072 275.1907
156.6893 295.8181
157.1714 316.3218
157.6535 333.1259
158.1356 344.1322
158.6177 349.7312
159.0999 352.2822
159.5820 353.8944
160.0641 354.4673
160.5462 352.3528
161.0283 346.4386
161.5104 338.7643
161.9926 330.6829
162.4747 322.4025
162.9568 313.5800
163.4389 303.2971
163.9210 291.6692
164.4031 281.9760
164.8853 275.3638
165.3674 270.8473
165.8495 267.6334
166.3316 266.4419
166.8137 265.3373
167.2958 261.1151
167.7780 254.7654
168.2601 248.6244
168.7422 243.7841
169.2243 239.8438
169.7064 235.8793
170.1885 232.2620
170.6707 227.9187
171.1528 222.4108
171.6349 215.7576
172.1170 208.0289
172.5991 199.1124
173.0812 188.9718
173.5634 178.4261
174.0455 167.2080
174.5276 155.6898
175.0097 143.6967
175.4918 131.4120
175.9739 119.5150
176.4561 109.0878
176.9382 100.7688
177.4203 91.41101
177.9024 79.56335
178.3845 67.91541
178.8666 58.04761
179.3488 50.13635
179.8309 43.16260
180.3130 35.85693
180.7951 27.66394
181.2772 20.54065
181.7593 15.13843
182.2415 10.25574
182.7236 4.817871
183.2057 1.141724
183.6878 5.868774
184.1699 7.710693
184.6520 6.928711
185.1342 4.103882
185.6163 0.5693360
186.0984 5.768188
186.5805 10.48975
187.0626 15.49634
187.5447 20.99524
188.0269 26.58325
188.5090 31.28125
188.9911 36.21863
189.4732 42.36877
189.9553 49.31982
190.4374 56.45374
190.9196 63.95129
191.4017 71.61353
191.8838 78.95142
192.3659 85.76379
192.8480 93.58508
193.3301 103.2944
193.8123 114.6125
194.2944 126.5826
194.7765 138.9023
195.2586 151.9427
195.7407 166.1011
196.2228 181.3549
196.7050 196.7482
197.1871 211.3605
197.6692 225.2526
198.1513 239.8983
198.6334 256.2466
199.1155 272.9316
199.5977 289.4714
200.0798 305.7604
200.5619 320.9559
201.0440 334.3187
201.5261 345.8484
202.0082 356.0212
202.4904 365.7012
202.9725 373.3951
203.4546 378.2865
203.9367 380.2590
204.4188 379.6630
204.9009 377.0132
205.3831 372.6310
205.8652 364.9513
206.3473 353.5450
206.8294 339.3505
207.3115 322.6342
207.7936 303.8079
208.2758 283.7156
208.7579 263.6387
209.2400 243.5342
209.7221 223.5594
210.2042 202.9882
210.6863 183.0696
211.1685 164.3887
211.6506 147.1354
212.1327 131.3386
212.6148 116.9989
213.0969 105.0724
213.5790 93.01123
214.0612 80.13196
214.5433 67.57434
215.0254 55.97595
215.5075 45.61011
215.9896 36.31836
216.4717 28.03699
216.9539 21.04370
217.4360 14.52173
217.9181 7.783936
218.4002 1.823853
218.8823 2.028198
219.3644 3.419800
219.8466 3.958252
220.3287 5.911621
220.8108 9.654419
221.2929 12.69727
221.7750 14.93616
222.2571 16.21265
222.7393 15.94458
223.2214 13.81494
223.7035 11.31433
224.1856 10.52698
224.6677 11.30469
225.1498 11.76782
225.6320 11.96289
226.1141 11.42163
226.5962 9.112061
227.0783 4.494019
227.5604 0.8371580
228.0425 5.481201
228.5247 9.578125
229.0068 13.51257
229.4889 16.79175
229.9710 20.07019
230.4531 24.88318
230.9352 31.63879
231.4174 39.39636
231.8995 47.38757
232.3816 55.61060
232.8637 64.28784
233.3458 73.42847
233.8279 83.15173
234.3101 94.04443
234.7922 106.5670
235.2743 119.4692
235.7564 131.7632
236.2385 143.6946
236.7206 156.0011
237.2028 168.9081
237.6849 182.5587
238.1670 197.7069
238.6491 215.1886
239.1312 232.7521
239.6133 249.6122
240.0955 266.0287
240.5776 282.4702
241.0597 298.7866
241.5418 315.2117
242.0239 333.0768
242.5060 353.4508
242.9882 374.2987
243.4703 395.0802
243.9524 415.9379
244.4345 437.2958
244.9166 459.4757
245.3987 482.2296
245.8809 503.4797
246.3630 521.4166
246.8451 540.1658
247.3272 561.9487
247.8093 584.6401
248.2914 605.4037
248.7736 622.7111
249.2557 637.0925
249.7378 650.5272
250.2199 663.2134
250.7020 674.5625
251.1841 684.2361
251.6663 692.6193
252.1484 700.0742
252.6305 706.8193
253.1126 712.7587
253.5947 717.7476
254.0768 722.5728
254.5590 725.1472
255.0411 724.7311
255.5232 722.3029
256.0053 718.8403
256.4874 714.7690
256.9695 709.9889
257.4517 704.2716
257.9338 698.0220
258.4159 690.0624
258.8980 679.6963
259.3801 667.8943
259.8622 655.6738
260.3444 643.3796
260.8265 630.4685
261.3086 615.9131
261.7907 598.2800
262.2728 580.9193
262.7549 564.0846
263.2371 547.3431
263.7192 530.6941
264.2013 514.0375
264.6834 496.5964
265.1655 476.8988
265.6476 453.0590
266.1298 431.8545
266.6119 414.9410
267.0940 399.7808
267.5761 384.2871
268.0582 367.9563
268.5403 351.4178
269.0225 335.4781
269.5046 320.4436
269.9867 304.5044
270.4688 285.2114
270.9509 266.5588
271.4330 252.9143
271.9152 244.5812
272.3973 237.0090
272.8794 225.7650
273.3615 210.4742
273.8436 196.8015
274.3257 185.0212
274.8079 174.6514
275.2900 165.8936
275.7721 158.5133
276.2542 151.0216
276.7363 142.2211
277.2184 132.4515
277.7006 123.2346
278.1827 114.4557
278.6648 106.1078
279.1469 98.66211
279.6290 92.04578
280.1111 85.23706
280.5933 77.34155
281.0754 69.16052
281.5575 62.81775
282.0396 59.50085
282.5217 56.24048
283.0038 51.16553
283.4860 44.57861
283.9681 37.93799
284.4502 31.87781
284.9323 26.52673
285.4144 21.79553
285.8965 17.62122
286.3787 13.80481
286.8608 10.12842
287.3429 6.657959
287.8250 3.675293
288.3071 1.258423
288.7892 0.5115970
289.2714 1.468872
289.7535 1.564453
290.2356 1.793945
290.7177 2.654419
291.1998 4.002197
291.6819 5.591919
292.1641 7.618774
292.6462 9.373779
293.1283 9.766846
293.6104 8.984375
294.0925 8.558105
294.5746 9.630859
295.0568 11.37866
295.5389 12.03418
296.0210 11.12744
296.5031 9.910156
296.9852 9.740234
297.4673 10.17920
297.9495 9.916382
298.4316 7.987427
298.9137 5.326050
299.3958 3.285522
299.8779 1.947388
300.3600 0.9951170
300.8422 0.9437260
301.3243 1.037598
301.8064 0.1708980
302.2885 3.672485
302.7706 7.974365
303.2527 11.25598
303.7349 13.44031
304.2170 15.96143
304.6991 19.93164
305.1812 24.42480
305.6633 28.05920
306.1454 30.32556
306.6276 32.55615
307.1097 36.01440
307.5918 40.62891
308.0739 45.28491
308.5560 49.58752
309.0381 53.75671
309.5203 57.88586
310.0024 61.94958
310.4845 66.46033
310.9666 71.94104
311.4487 78.21960
311.9308 84.41333
312.4130 90.21265
312.8951 96.03088
313.3772 102.2906
313.8593 108.9249
314.3414 115.3137
314.8235 120.9362
315.3057 126.1003
315.7878 131.8473
316.2699 138.6001
316.7520 145.0380
317.2341 149.5238
317.7162 152.9238
318.1984 157.2250
318.6805 164.0415
319.1626 171.7395
319.6447 177.5858
320.1268 181.2687
320.6089 184.6892
321.0911 189.1295
321.5732 193.9395
322.0553 198.1394
322.5374 201.3193
323.0195 204.2322
323.5016 207.7432
323.9838 211.8815
324.4659 215.6708
324.9480 218.3854
325.4301 220.7958
325.9122 223.9417
326.3943 228.0790
326.8765 232.0292
327.3586 234.8810
327.8407 236.7909
328.3228 238.5596
328.8049 240.4275
329.2870 242.0945
329.7692 242.9478
330.2513 243.0894
330.7334 243.8741
331.2155 246.5049
331.6976 250.1948
332.1797 253.3217
332.6619 255.9404
333.1440 257.3575
333.6261 255.6598
334.1082 252.1987
334.5903 250.2921
335.0724 251.4739
335.5546 254.4789
336.0367 258.3881
336.5188 263.3832
337.0009 267.0377
337.4830 266.8202
337.9651 264.6472
338.4473 264.2186
338.9294 266.7710
339.4115 269.8099
339.8936 271.5565
340.3757 272.0920
340.8578 271.7684
341.3400 270.0522
341.8221 268.2393
342.3042 268.5452
342.7863 271.4216
343.2684 273.7635
343.7505 273.2228
344.2327 270.9860
344.7148 270.0355
345.1969 271.1870
345.6790 273.1591
346.1611 274.9938
346.6432 276.6757
347.1254 277.3040
347.6075 275.9669
348.0896 273.8337
348.5717 272.1122
349.0538 270.8649
349.5359 270.3112
350.0181 271.1770
350.5002 272.9364
350.9823 273.2681
351.4644 271.0210
351.9465 268.2880
352.4286 265.9307
352.9108 264.0272
353.3929 263.4736
353.8750 265.4785
354.3571 268.4602
354.8392 268.1012
355.3214 262.5160
355.8035 258.2441
356.2856 259.6055
356.7677 263.6392
357.2498 264.4497
357.7319 259.9933
358.2141 253.8158
358.6962 250.7119
359.1783 251.0925
359.6604 251.8558
360.1425 253.9218
360.6246 255.4908
361.1068 254.4531
361.5889 250.7748
362.0710 246.6460
362.5531 243.9248
363.0352 242.5802
363.5173 240.5234
363.9995 237.4994
364.4816 234.0870
364.9637 230.3029
365.4458 226.3385
365.9279 222.5935
366.4100 219.2596
366.8922 216.3209
367.3743 213.8107
367.8564 211.9736
368.3385 210.1682
368.8206 208.4012
369.3027 206.5758
369.7849 204.9631
370.2670 203.5671
370.7491 201.3219
371.2312 196.5444
371.7133 187.9689
372.1954 180.7383
372.6776 175.3958
373.1597 170.8512
373.6418 166.6317
374.1239 162.6055
374.6060 158.6053
375.0881 154.3805
375.5703 149.9830
376.0524 146.5028
376.5345 145.3690
377.0166 143.4927
377.4987 139.9688
377.9808 135.3134
378.4630 130.1326
378.9451 124.7013
379.4272 119.2797
379.9093 114.4867
380.3914 110.4905
380.8735 106.8800
381.3557 104.0172
381.8378 101.2231
382.3199 97.95911
382.8020 94.15186
383.2841 90.11035
383.7662 86.07898
384.2484 81.93140
384.7305 78.54285
385.2126 77.12329
385.6947 75.27979
386.1768 71.84229
386.6589 67.41187
387.1411 63.18054
387.6232 59.78625
388.1053 57.18616
388.5874 55.44519
389.0695 55.49841
389.5516 54.60876
390.0338 51.58435
390.5159 47.77808
390.9980 44.13110
391.4801 40.92139
391.9622 38.61975
392.4443 38.26331
392.9265 40.16418
393.4086 41.05530
393.8907 39.97253
394.3728 38.26184
394.8549 36.30530
395.3370 34.32300
395.8192 32.95569
396.3013 33.40833
396.7834 34.77014
397.2655 33.60071
397.7476 28.72754
398.2297 24.38916
398.7119 23.62598
399.1940 24.47070
399.6761 24.36243
400.1582 22.23718
400.6403 19.92297
401.1224 19.82080
401.6046 21.72620
402.0867 22.17310
402.5688 19.09912
403.0509 15.27576
403.5330 14.32166
404.0151 16.29224
404.4973 17.83813
404.9794 16.97290
405.4615 14.87976
405.9436 13.62634
406.4257 13.52344
406.9078 13.81750
407.3900 14.24585
407.8721 14.62476
408.3542 14.09875
408.8363 11.73572
409.3184 9.250732
409.8005 7.875000
410.2827 7.348999
410.7648 6.814453
411.2469 5.911743
411.7290 4.753784
412.2111 3.576904
412.6932 2.389526
413.1754 1.175903
413.6575 0.3360600
414.1396 1.732788
414.6217 2.630737
415.1038 2.951416
415.5859 2.771606
416.0681 2.075562
416.5502 0.7860110
417.0323 9.1187000E-02
417.5144 0.2318120
417.9965 0.3718260
418.4786 0.8907470
418.9608 1.623535
419.4429 2.115967
419.9250 2.108398
420.4071 1.945313
420.8892 2.633179
421.3713 5.408081
421.8535 7.156006
422.3356 7.002930
422.8177 6.418213
423.2998 6.671143
423.7819 7.829102
424.2640 8.940063
424.7462 8.822754
425.2283 7.296265
425.7104 7.086426
426.1925 9.813721
426.6746 12.14722
427.1567 12.66028
427.6389 12.26599
428.1210 12.46289
428.6031 14.00488
429.0852 16.32300
429.5673 18.24182
430.0494 19.56714
430.5316 21.19800
431.0137 24.00977
431.4958 26.74548
431.9779 28.27588
432.4600 28.65796
432.9421 29.35059
433.4243 32.07434
433.9064 36.16333
434.3885 38.42310
434.8706 37.87341
435.3527 37.43604
435.8348 39.20081
436.3170 42.29749
436.7991 45.43335
437.2812 48.54871
437.7633 51.23987
438.2454 52.79419
438.7275 53.40186
439.2097 54.39648
439.6918 56.15308
440.1739 58.62341
440.6560 62.12256
441.1381 66.80920
441.6202 70.62622
442.1024 72.65344
442.5845 73.71045
443.0666 74.55579
443.5487 75.30371
444.0308 76.07129
444.5129 76.89136
444.9951 77.81396
445.4772 79.17688
445.9593 81.19702
446.4414 83.34308
446.9235 85.66406
447.4056 87.95184
447.8878 89.83112
448.3699 91.18286
448.8520 92.34387
449.3341 93.86694
449.8162 96.10504
450.2983 97.66602
450.7805 97.85974
451.2626 98.12219
451.7447 99.49396
452.2268 101.5911
452.7089 103.2305
453.1910 103.5690
453.6732 102.9594
454.1553 102.9398
454.6374 104.0679
455.1195 104.8219
455.6016 104.2850
456.0837 103.7633
456.5659 104.6302
457.0480 107.0112
457.5301 109.6077
458.0122 111.1022
458.4943 111.5044
458.9764 111.5577
459.4586 110.6946
459.9407 110.4058
460.4228 111.9609
460.9049 114.4860
461.3870 116.3730
461.8691 116.8388
462.3513 116.8544
462.8334 117.8628
463.3155 119.8335
463.7976 121.0053
464.2797 120.4039
464.7618 119.1483
465.2440 118.5368
465.7261 118.5195
466.2082 119.0363
466.6903 120.7559
467.1724 122.7413
467.6545 123.4075
468.1367 122.7505
468.6188 122.6298
469.1009 124.3961
469.5830 127.6261
470.0651 130.2707
470.5472 132.6437
471.0294 134.4720
471.5115 135.2986
471.9936 135.5707
472.4757 135.6719
472.9578 135.7462
473.4399 136.0727
473.9221 137.0248
474.4042 138.6988
474.8863 140.5767
475.3684 143.2114
475.8505 145.2800
476.3326 146.1708
476.8148 146.2028
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1285.324 0.0000000E+00
