#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:42:34 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1247 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100058.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_2100058
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 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            R110187.rod
_rod_data_source.block           3500000
_rod_database.code               2100058
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
106.0670 0.0000000E+00
106.5491 3.857056
107.0313 7.821899
107.5134 10.76746
107.9955 12.82715
108.4776 13.87756
108.9597 15.66943
109.4418 19.19788
109.9240 22.35999
110.4061 22.49609
110.8882 20.75977
111.3703 15.91638
111.8524 9.686646
112.3345 4.683594
112.8167 1.203247
113.2988 1.431274
113.7809 3.141846
114.2630 4.216553
114.7451 5.031006
115.2272 5.964111
115.7094 6.878906
116.1915 6.128418
116.6736 1.608643
117.1557 2.283447
117.6378 2.778809
118.1199 0.8674320
118.6021 0.1430660
119.0842 3.748535
119.5663 12.12231
120.0484 20.07422
120.5305 26.62012
121.0126 33.35400
121.4948 41.88379
121.9769 52.53760
122.4590 63.73975
122.9411 73.95801
123.4232 83.37109
123.9053 92.13159
124.3875 99.53882
124.8696 106.2373
125.3517 113.8757
125.8338 122.7678
126.3159 132.6455
126.7980 143.4424
127.2802 155.0281
127.7623 166.5894
128.2444 177.5784
128.7265 187.8745
129.2086 198.1370
129.6907 208.3057
130.1729 218.5803
130.6550 228.6692
131.1371 238.6997
131.6192 249.3472
132.1013 261.5811
132.5834 276.4543
133.0656 291.3328
133.5477 305.4639
134.0298 319.9792
134.5119 335.7754
134.9940 353.1111
135.4761 371.7209
135.9583 390.8035
136.4404 409.4431
136.9225 429.7373
137.4046 451.6694
137.8867 475.4595
138.3688 501.3247
138.8510 529.7363
139.3331 559.8972
139.8152 588.9014
140.2973 615.4658
140.7794 642.9700
141.2615 672.8755
141.7437 704.8467
142.2258 737.9766
142.7079 770.8943
143.1900 805.2195
143.6721 843.3379
144.1542 885.1213
144.6364 931.1577
145.1185 981.5100
145.6006 1035.839
146.0827 1096.495
146.5648 1163.930
147.0469 1239.008
147.5291 1324.040
148.0112 1419.333
148.4933 1525.580
148.9754 1643.336
149.4575 1770.464
149.9396 1917.302
150.4218 2082.175
150.9039 2266.077
151.3860 2468.310
151.8681 2687.812
152.3502 2927.097
152.8323 3193.961
153.3145 3495.419
153.7966 3823.241
154.2787 4182.591
154.7608 4569.128
155.2429 4979.252
155.7250 5415.337
156.2072 5879.282
156.6893 6324.750
157.1714 6792.343
157.6535 7211.956
158.1356 7578.555
158.6177 7878.362
159.0999 8080.727
159.5820 8155.998
160.0641 8084.309
160.5462 7923.016
161.0283 7633.309
161.5104 7287.647
161.9926 6922.303
162.4747 6544.335
162.9568 6178.679
163.4389 5856.609
163.9210 5575.708
164.4031 5324.369
164.8853 5109.577
165.3674 4920.884
165.8495 4749.794
166.3316 4597.423
166.8137 4453.828
167.2958 4310.074
167.7780 4166.389
168.2601 4025.225
168.7422 3888.964
169.2243 3756.271
169.7064 3624.375
170.1885 3491.706
170.6707 3361.872
171.1528 3237.010
171.6349 3116.405
172.1170 2996.279
172.5991 2873.040
173.0812 2746.377
173.5634 2622.287
174.0455 2503.225
174.5276 2385.705
175.0097 2268.401
175.4918 2151.268
175.9739 2035.601
176.4561 1923.442
176.9382 1813.940
177.4203 1708.431
177.9024 1605.879
178.3845 1507.644
178.8666 1414.351
179.3488 1326.697
179.8309 1244.759
180.3130 1169.833
180.7951 1102.561
181.2772 1042.895
181.7593 993.0061
182.2415 948.2866
182.7236 905.2905
183.2057 863.2961
183.6878 824.4788
184.1699 792.1997
184.6520 768.6270
185.1342 748.9729
185.6163 734.0857
186.0984 722.8115
186.5805 713.8418
187.0626 706.7661
187.5447 702.2766
188.0269 701.9004
188.5090 705.4138
188.9911 712.3325
189.4732 721.9546
189.9553 735.0320
190.4374 752.9885
190.9196 776.9292
191.4017 805.0154
191.8838 834.6418
192.3659 865.1924
192.8480 898.9287
193.3301 936.4216
193.8123 977.7747
194.2944 1023.517
194.7765 1073.127
195.2586 1128.632
195.7407 1190.284
196.2228 1257.927
196.7050 1331.191
197.1871 1409.605
197.6692 1493.210
198.1513 1583.093
198.6334 1680.923
199.1155 1784.817
199.5977 1893.552
200.0798 2007.207
200.5619 2124.653
201.0440 2251.957
201.5261 2394.974
202.0082 2513.312
202.4904 2600.909
202.9725 2662.256
203.4546 2698.844
203.9367 2710.433
204.4188 2694.731
204.9009 2646.083
205.3831 2557.422
205.8652 2455.895
206.3473 2338.879
206.8294 2213.775
207.3115 2082.418
207.7936 1946.582
208.2758 1809.086
208.7579 1674.375
209.2400 1541.664
209.7221 1414.673
210.2042 1292.560
210.6863 1175.980
211.1685 1064.560
211.6506 958.3801
212.1327 858.0833
212.6148 763.7114
213.0969 676.0400
213.5790 596.2830
214.0612 525.2991
214.5433 461.1357
215.0254 401.5405
215.5075 346.4297
215.9896 296.2173
216.4717 252.2085
216.9539 216.3005
217.4360 183.0278
217.9181 152.9329
218.4002 125.0535
218.8823 97.91284
219.3644 71.22583
219.8466 46.36938
220.3287 25.47559
220.8108 8.700684
221.2929 5.632324
221.7750 16.78027
222.2571 25.94727
222.7393 34.79272
223.2214 43.77197
223.7035 51.71973
224.1856 56.47925
224.6677 58.33691
225.1498 60.09497
225.6320 63.40991
226.1141 66.82983
226.5962 67.94385
227.0783 66.20264
227.5604 62.54858
228.0425 58.38110
228.5247 53.51782
229.0068 45.61377
229.4889 33.04248
229.9710 16.93872
230.4531 0.1877440
230.9352 17.57983
231.4174 37.10254
231.8995 59.36279
232.3816 84.35010
232.8637 112.6865
233.3458 144.8015
233.8279 180.4978
234.3101 219.6985
234.7922 261.6895
235.2743 308.3657
235.7564 359.7571
236.2385 415.6331
236.7206 476.3376
237.2028 542.5000
237.6849 613.3450
238.1670 686.7144
238.6491 761.8416
239.1312 841.1982
239.6133 924.6848
240.0955 1012.872
240.5776 1107.552
241.0597 1208.838
241.5418 1317.154
242.0239 1432.907
242.5060 1559.836
242.9882 1690.835
243.4703 1822.928
243.9524 1957.608
244.4345 2097.667
244.9166 2244.673
245.3987 2398.236
245.8809 2553.883
246.3630 2714.693
246.8451 2873.738
247.3272 3031.658
247.8093 3186.726
248.2914 3336.660
248.7736 3480.719
249.2557 3617.904
249.7378 3742.785
250.2199 3855.630
250.7020 3953.991
251.1841 4039.916
251.6663 4110.571
252.1484 4162.098
252.6305 4192.981
253.1126 4203.919
253.5947 4197.344
254.0768 4165.592
254.5590 4122.760
255.0411 4065.930
255.5232 4000.218
256.0053 3929.861
256.4874 3856.903
256.9695 3781.579
257.4517 3704.560
257.9338 3616.615
258.4159 3538.282
258.8980 3472.109
259.3801 3414.356
259.8622 3360.816
260.3444 3310.038
260.8265 3265.479
261.3086 3220.984
261.7907 3187.470
262.2728 3154.735
262.7549 3124.939
263.2371 3094.598
263.7192 3060.031
264.2013 3020.223
264.6834 2977.760
265.1655 2936.862
265.6476 2900.941
266.1298 2857.346
266.6119 2803.767
267.0940 2743.390
267.5761 2678.820
268.0582 2610.418
268.5403 2538.899
269.0225 2464.887
269.5046 2388.154
269.9867 2308.857
270.4688 2225.891
270.9509 2141.317
271.4330 2056.297
271.9152 1971.256
272.3973 1886.722
272.8794 1803.462
273.3615 1721.447
273.8436 1641.745
274.3257 1562.790
274.8079 1486.762
275.2900 1416.823
275.7721 1352.606
276.2542 1291.379
276.7363 1231.323
277.2184 1172.698
277.7006 1113.521
278.1827 1050.871
278.6648 990.1392
279.1469 936.1472
279.6290 888.4297
280.1111 841.3835
280.5933 790.8301
281.0754 739.0105
281.5575 692.2319
282.0396 652.5435
282.5217 615.9382
283.0038 581.1819
283.4860 547.7488
283.9681 512.6226
284.4502 473.4021
284.9323 433.0195
285.4144 397.1516
285.8965 366.8147
286.3787 338.3540
286.8608 309.2415
287.3429 280.6575
287.8250 256.0959
288.3071 237.6709
288.7892 222.2388
289.2714 204.8176
289.7535 185.1470
290.2356 165.8459
290.7177 148.2048
291.1998 131.8396
291.6819 115.2964
292.1641 97.75146
292.6462 80.96777
293.1283 66.93237
293.6104 55.37183
294.0925 44.86792
294.5746 35.17188
295.0568 26.15234
295.5389 17.57495
296.0210 9.429688
296.5031 1.699219
296.9852 6.546143
297.4673 14.64331
297.9495 20.20679
298.4316 20.81812
298.9137 19.06714
299.3958 19.05957
299.8779 21.33545
300.3600 23.17310
300.8422 23.16870
301.3243 21.40063
301.8064 17.71313
302.2885 11.94312
302.7706 4.306885
303.2527 5.365967
303.7349 17.22681
304.2170 29.43677
304.6991 39.92773
305.1812 50.99878
305.6633 65.69897
306.1454 84.79834
306.6276 106.5339
307.1097 129.7727
307.5918 154.4431
308.0739 179.9678
308.5560 204.7249
309.0381 231.5686
309.5203 263.2908
310.0024 300.3362
310.4845 339.6824
310.9666 379.1265
311.4487 419.0247
311.9308 460.6392
312.4130 503.1436
312.8951 548.9426
313.3772 599.1631
313.8593 653.6887
314.3414 711.3662
314.8235 772.4280
315.3057 836.2444
315.7878 902.2339
316.2699 970.3794
316.7520 1040.001
317.2341 1108.666
317.7162 1177.847
318.1984 1252.205
318.6805 1335.685
319.1626 1423.983
319.6447 1510.501
320.1268 1594.952
320.6089 1679.019
321.0911 1764.498
321.5732 1850.469
322.0553 1935.347
322.5374 2019.583
323.0195 2102.136
323.5016 2182.294
323.9838 2260.926
324.4659 2334.890
324.9480 2402.916
325.4301 2464.558
325.9122 2519.925
326.3943 2569.552
326.8765 2612.366
327.3586 2647.739
327.8407 2675.585
328.3228 2695.777
328.8049 2708.078
329.2870 2712.668
329.7692 2711.029
330.2513 2703.160
330.7334 2687.634
331.2155 2662.258
331.6976 2629.226
332.1797 2593.071
332.6619 2554.202
333.1440 2512.022
333.6261 2464.709
334.1082 2413.731
334.5903 2361.404
335.0724 2308.407
335.5546 2254.779
336.0367 2200.712
336.5188 2146.580
337.0009 2092.452
337.4830 2039.040
337.9651 1985.391
338.4473 1929.989
338.9294 1871.976
339.4115 1813.347
339.8936 1755.943
340.3757 1699.458
340.8578 1643.213
341.3400 1585.478
341.8221 1529.136
342.3042 1478.159
342.7863 1432.818
343.2684 1389.390
343.7505 1346.417
344.2327 1303.951
344.7148 1261.974
345.1969 1220.280
345.6790 1179.597
346.1611 1140.405
346.6432 1102.582
347.1254 1067.438
347.6075 1036.377
348.0896 1007.718
348.5717 979.8816
349.0538 952.5830
349.5359 926.8289
350.0181 903.3645
350.5002 882.1150
350.9823 862.0049
351.4644 842.8040
351.9465 825.0203
352.4286 808.7549
352.9108 794.1245
353.3929 781.4827
353.8750 771.5869
354.3571 763.3616
354.8392 753.7039
355.3214 741.1367
355.8035 730.3008
356.2856 724.8225
356.7677 722.1338
357.2498 716.9553
357.7319 707.3862
358.2141 696.8384
358.6962 690.0161
359.1783 687.4663
359.6604 685.5869
360.1425 685.6169
360.6246 685.1873
361.1068 679.8911
361.5889 669.9170
362.0710 663.7771
362.5531 671.1570
363.0352 691.3052
363.5173 695.3755
363.9995 672.7383
364.4816 646.2722
364.9637 626.0100
365.4458 610.6055
365.9279 595.5571
366.4100 578.6506
366.8922 560.2764
367.3743 541.9609
367.8564 523.5249
368.3385 505.3291
368.8206 488.3835
369.3027 471.2466
369.7849 452.5051
370.2670 431.8206
370.7491 409.2932
371.2312 384.9590
371.7133 358.4553
372.1954 331.4927
372.6776 302.4197
373.1597 274.4185
373.6418 249.5718
374.1239 227.6594
374.6060 206.9045
375.0881 185.5957
375.5703 163.8916
376.0524 143.8667
376.5345 125.7759
377.0166 108.8950
377.4987 92.99634
377.9808 78.17334
378.4630 64.66064
378.9451 52.57544
379.4272 41.50024
379.9093 30.43237
380.3914 18.69116
380.8735 8.066162
381.3557 1.742432
381.8378 10.31909
382.3199 17.24731
382.8020 22.61548
383.2841 26.97559
383.7662 31.03589
384.2484 35.04321
384.7305 37.30200
385.2126 35.68359
385.6947 34.36206
386.1768 35.61450
386.6589 38.12402
387.1411 39.01514
387.6232 36.29834
388.1053 31.14771
388.5874 27.87207
389.0695 27.76025
389.5516 27.11768
390.0338 25.13892
390.5159 22.31519
390.9980 19.03296
391.4801 15.39673
391.9622 11.32593
392.4443 6.341309
392.9265 0.2155760
393.4086 4.694336
393.8907 6.692627
394.3728 8.746582
394.8549 12.75830
395.3370 18.39966
395.8192 24.14575
396.3013 29.06079
396.7834 33.34082
397.2655 37.56201
397.7476 41.64697
398.2297 45.86768
398.7119 49.91553
399.1940 54.30664
399.6761 60.02539
400.1582 67.87012
400.6403 75.84326
401.1224 81.45239
401.6046 84.88110
402.0867 89.14160
402.5688 95.32544
403.0509 102.5352
403.5330 109.2415
404.0151 115.3650
404.4973 123.0469
404.9794 134.2908
405.4615 147.3962
405.9436 159.4209
406.4257 169.9104
406.9078 179.8887
407.3900 189.6138
407.8721 199.4172
408.3542 210.8384
408.8363 224.4458
409.3184 239.2881
409.8005 254.1953
410.2827 269.6826
410.7648 287.7058
411.2469 309.5837
411.7290 333.5442
412.2111 355.3372
412.6932 373.6533
413.1754 393.3142
413.6575 415.5676
414.1396 439.2822
414.6217 463.7998
415.1038 488.8132
415.5859 513.5994
416.0681 537.4436
416.5502 560.2620
417.0323 582.6699
417.5144 605.9927
417.9965 627.6147
418.4786 646.1340
418.9608 662.1855
419.4429 677.2095
419.9250 691.9387
420.4071 706.0752
420.8892 718.9456
421.3713 732.5232
421.8535 741.3276
422.3356 744.1289
422.8177 743.3252
423.2998 740.8916
423.7819 736.9763
424.2640 730.2356
424.7462 718.7200
425.2283 701.9492
425.7104 686.5986
426.1925 675.3469
426.6746 662.5706
427.1567 645.9338
427.6389 626.8843
428.1210 607.9004
428.6031 590.1765
429.0852 572.9155
429.5673 554.6765
430.0494 535.2844
430.5316 515.4517
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