#------------------------------------------------------------------------------
#$Date: 2018-04-23 15:09:32 +0300 (Mon, 23 Apr 2018) $
#$Revision: 439 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000021.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000021
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ferguson, R. B.'
_publ_section_title
;
 Anhydrous sulphates. II. Refinement of the crystal structure of anhydrite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              289
_journal_page_last               292
_journal_volume                  13
_journal_year                    1975
_chemical_compound_source        R040012
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.993
_cell_length_b                   6.995
_cell_length_c                   6.245
_cell_volume                     305.481
_exptl_crystal_density_diffrn    2.960
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9004096
_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            R040012.rod
_rod_data_source.block           3500000
_rod_database.code               1000021
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 9004096 COD http://www.crystallography.net/cod/9004096.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
109.9378 0.0000000E+00
110.4199 4.6844002E-02
110.9020 1.464771
111.3841 2.805763
111.8663 3.517338
112.3484 3.796913
112.8305 3.957993
113.3126 4.175949
113.7947 4.427635
114.2768 4.934025
114.7590 5.609283
115.2411 6.511959
115.7232 7.759224
116.2053 9.276844
116.6874 10.82967
117.1695 12.20309
117.6517 13.39529
118.1338 14.96208
118.6159 16.75385
119.0980 18.77916
119.5801 21.00793
120.0622 23.42751
120.5444 26.27438
121.0265 30.11779
121.5086 34.95476
121.9907 39.77537
122.4728 45.64221
122.9549 51.37244
123.4371 53.83534
123.9192 51.17506
124.4013 46.13662
124.8834 41.96319
125.3655 38.31569
125.8476 35.05749
126.3298 32.75381
126.8119 31.62298
127.2940 31.11728
127.7761 31.13395
128.2582 31.80600
128.7403 33.15385
129.2225 35.21054
129.7046 37.97173
130.1867 41.71397
130.6688 47.90203
131.1509 52.14830
131.6330 54.81604
132.1152 55.30759
132.5973 52.63589
133.0794 46.28752
133.5615 37.12666
134.0436 28.86723
134.5257 21.26114
135.0079 14.93960
135.4900 10.18669
135.9721 6.767284
136.4542 4.356222
136.9363 2.825457
137.4184 2.129999
137.9006 1.418564
138.3827 0.6638600
138.8648 8.3659999E-02
139.3469 0.9121190
139.8290 1.768871
140.3111 2.376539
140.7933 2.441133
141.2754 1.996632
141.7575 1.615664
142.2396 1.322357
142.7217 1.068216
143.2038 0.8998340
143.6860 0.8883360
144.1681 0.7344800
144.6502 0.1024060
145.1323 0.8513890
145.6144 1.833925
146.0965 2.658447
146.5787 3.417633
147.0608 4.424202
147.5429 5.901970
148.0250 7.321527
148.5071 8.422773
148.9892 9.236275
149.4714 9.872021
149.9535 10.42996
150.4356 10.94279
150.9177 11.23673
151.3998 11.21837
151.8819 11.01938
152.3641 10.57609
152.8462 9.937418
153.3283 9.261259
153.8104 8.673061
154.2925 8.057686
154.7746 7.924795
155.2568 8.505602
155.7389 9.285418
156.2210 10.01714
156.7031 10.62216
157.1852 11.09279
157.6673 11.39202
158.1495 11.31099
158.6316 11.42615
159.1137 11.89900
159.5958 12.49284
160.0779 12.97931
160.5600 13.28242
161.0422 13.45629
161.5243 13.56860
162.0064 13.47034
162.4885 13.63953
162.9706 14.20977
163.4527 15.11860
163.9349 16.22675
164.4170 17.45136
164.8991 18.92495
165.3812 20.81129
165.8633 23.03858
166.3454 25.76215
166.8276 29.48305
167.3097 34.01595
167.7918 38.29792
168.2739 42.70975
168.7560 45.71218
169.2381 45.57809
169.7203 41.72062
170.2024 36.02295
170.6845 29.83935
171.1666 22.97054
171.6487 16.94700
172.1308 12.40924
172.6130 8.925076
173.0951 6.430522
173.5772 4.970985
174.0593 4.150717
174.5414 3.263884
175.0235 2.157417
175.5057 1.337299
175.9878 0.9756110
176.4699 0.8588890
176.9520 0.7969010
177.4341 0.7063190
177.9162 0.6146360
178.3984 0.6076990
178.8805 0.7705560
179.3626 0.9180640
179.8447 1.038322
180.3268 1.127734
180.8089 1.185267
181.2911 1.209967
181.7732 1.201140
182.2553 1.152536
182.7374 0.9682030
183.2195 0.8417230
183.7016 0.8455430
184.1838 0.9354460
184.6659 1.033324
185.1480 1.095334
185.6301 1.124171
186.1122 1.125255
186.5943 1.056294
187.0764 1.009184
187.5586 1.033872
188.0407 1.114314
188.5228 1.207159
189.0049 1.311761
189.4870 1.394613
189.9691 1.313567
190.4513 0.7941980
190.9334 0.3441050
191.4155 0.3832980
191.8976 0.8843310
192.3797 1.372712
192.8618 1.506145
193.3440 1.389602
193.8261 1.341486
194.3082 1.431084
194.7903 1.561867
195.2724 1.629400
195.7545 1.619305
196.2367 1.596586
196.7188 1.639865
197.2009 1.661024
197.6830 1.545123
198.1651 1.212762
198.6472 0.8157930
199.1294 0.6051180
199.6115 0.6365510
200.0936 0.6992210
200.5757 0.6759500
201.0578 0.6217600
201.5399 0.6107450
202.0221 0.7131580
202.5042 0.9051050
202.9863 1.016563
203.4684 0.8933670
203.9505 0.8650870
204.4326 1.083576
204.9148 1.435160
205.3969 1.770254
205.8790 2.000798
206.3611 2.141088
206.8432 2.266584
207.3253 2.276386
207.8075 2.403571
208.2896 2.749037
208.7717 3.229256
209.2538 3.729984
209.7359 4.178588
210.2180 4.581526
210.7002 4.981054
211.1823 5.412866
211.6644 5.803225
212.1465 6.152809
212.6286 6.449371
213.1107 6.653385
213.5929 6.723190
214.0750 6.679478
214.5571 6.828519
215.0392 7.388856
215.5213 7.892744
216.0034 8.148878
216.4856 8.242013
216.9677 8.363432
217.4498 8.641114
217.9319 9.062649
218.4140 9.480488
218.8961 9.972178
219.3783 10.38050
219.8604 10.55213
220.3425 10.57026
220.8246 10.69730
221.3067 11.13271
221.7888 11.82605
222.2710 12.34289
222.7531 12.55840
223.2352 12.74984
223.7173 13.04178
224.1994 13.42980
224.6815 13.88630
225.1637 14.45285
225.6458 15.05857
226.1279 15.50758
226.6100 15.75528
227.0921 15.90073
227.5742 15.95921
228.0564 15.92864
228.5385 15.85868
229.0206 15.71224
229.5027 15.55494
229.9848 15.54128
230.4669 15.80178
230.9491 16.04436
231.4312 15.98049
231.9133 15.60509
232.3954 15.22715
232.8775 15.08647
233.3596 14.97015
233.8418 14.60561
234.3239 13.91819
234.8060 13.05370
235.2881 12.13833
235.7702 11.17467
236.2523 10.19471
236.7345 9.109781
237.2166 8.031028
237.6987 7.105905
238.1808 6.376196
238.6629 5.736374
239.1451 5.011401
239.6272 4.150747
240.1093 3.478851
240.5914 3.263446
241.0735 3.185297
241.5556 3.047646
242.0378 2.803159
242.5199 2.505982
243.0020 2.201550
243.4841 1.867919
243.9662 1.617144
244.4483 1.508389
244.9305 1.459396
245.4126 1.447618
245.8947 1.461721
246.3768 1.453209
246.8589 1.340214
247.3410 1.075104
247.8231 0.8523920
248.3053 0.7296050
248.7874 0.6160160
249.2695 0.4457760
249.7516 0.2184100
250.2337 1.5430000E-03
250.7158 0.1254100
251.1980 0.1182530
251.6801 0.1095230
252.1622 0.1300590
252.6443 0.1274390
253.1264 4.6305001E-02
253.6085 0.1057600
254.0907 0.2570910
254.5728 0.3104030
255.0549 0.2167660
255.5370 0.1752510
256.0191 0.2317830
256.5013 0.2924930
256.9834 0.3083340
257.4655 0.2762050
257.9476 0.2182430
258.4297 0.1483850
258.9118 4.3046001E-02
259.3940 2.9479001E-02
259.8761 0.1831590
260.3582 0.3439710
260.8403 0.1870460
261.3224 0.4757600
261.8045 0.6312660
262.2867 0.6617220
262.7688 0.1901820
263.2509 0.3702920
263.7330 0.2908320
264.2151 0.2013030
264.6972 0.4747400
265.1794 7.9636998E-02
265.6615 0.3472030
266.1436 0.3501630
266.6257 0.4741480
267.1078 0.3358970
267.5899 0.2785630
268.0721 0.4834470
268.5542 0.5430570
269.0363 0.3744160
269.5184 0.5057740
270.0005 0.1009710
270.4826 0.1665710
270.9648 0.4350900
271.4469 0.2793790
271.9290 0.4152900
272.4111 0.4400610
272.8932 4.0047001E-02
273.3753 0.3577430
273.8575 0.3757930
274.3396 3.9349999E-03
274.8217 0.3714800
275.3038 5.3266998E-02
275.7859 2.0238999E-02
276.2680 9.0387002E-02
276.7502 8.9419996E-03
277.2323 0.2303410
277.7144 0.1601680
278.1965 6.3651003E-02
278.6786 8.0746002E-02
279.1607 0.2244420
279.6428 6.8069004E-02
280.1249 4.7832001E-02
280.6071 3.9190002E-02
281.0892 0.1721690
281.5713 4.7207002E-02
282.0534 0.1063190
282.5355 0.3185860
283.0176 0.2596860
283.4998 0.2530200
283.9819 6.2856004E-02
284.4640 0.3596690
284.9461 0.3146650
285.4282 7.0648998E-02
285.9103 0.2170080
286.3925 0.1280900
286.8746 0.1477690
287.3567 0.3450700
287.8388 0.3446670
288.3209 0.2690780
288.8030 0.2875980
289.2852 0.4343090
289.7673 0.5721510
290.2494 0.5327550
290.7315 0.3333010
291.2136 0.2074010
291.6957 0.3118670
292.1779 0.4432730
292.6600 0.3026690
293.1421 0.1454930
293.6242 0.5148190
294.1063 0.3987200
294.5884 9.1242999E-02
295.0706 0.3634340
295.5527 0.1700420
296.0348 9.3327999E-02
296.5169 5.1600002E-03
296.9990 0.4276890
297.4811 0.7945170
297.9633 0.7938740
298.4454 0.5325750
298.9275 0.3850420
299.4096 0.4719560
299.8917 0.5748960
300.3738 0.4856570
300.8560 0.2428880
301.3381 0.1266310
301.8202 0.3332110
302.3023 0.6830430
302.7844 0.7940850
303.2665 0.5552390
303.7487 0.3550430
304.2308 0.4961130
304.7129 0.8766120
305.1950 1.121255
305.6771 1.067774
306.1592 0.8923550
306.6414 0.8488660
307.1235 0.9378160
307.6056 1.039447
308.0877 1.161741
308.5698 1.291356
309.0519 1.351874
309.5341 1.291848
310.0162 1.164638
310.4983 1.003629
310.9804 0.8253610
311.4625 0.7568790
311.9446 0.9143400
312.4268 1.142648
312.9089 1.243977
313.3910 1.197483
313.8731 1.075643
314.3552 0.8645300
314.8373 0.6133850
315.3195 0.4939360
315.8016 0.6515410
316.2837 0.8912190
316.7658 1.005757
317.2479 0.9872770
317.7300 0.9221970
318.2122 0.8107000
318.6943 0.7026710
319.1764 0.7116220
319.6585 0.8985050
320.1406 1.138263
320.6227 1.368909
321.1049 1.583790
321.5870 1.736907
322.0691 1.811852
322.5512 1.802270
323.0333 1.696837
323.5154 1.455824
323.9976 1.250231
324.4797 1.186463
324.9618 1.232512
325.4439 1.294175
325.9260 1.349745
326.4081 1.405768
326.8903 1.508807
327.3724 1.665832
327.8545 1.701672
328.3366 1.394248
328.8187 0.9695800
329.3008 0.8633670
329.7830 1.200531
330.2651 1.570211
330.7472 1.519604
331.2293 1.129738
331.7114 0.8158170
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336.5326 1.037050
337.0147 1.140754
337.4968 1.142988
337.9789 1.144290
338.4611 1.213325
338.9432 1.290339
339.4253 1.229464
339.9074 0.9622810
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344.2465 0.7964540
344.7286 0.5885090
345.2107 0.3195500
345.6928 0.1217000
346.1749 1.3710000E-02
346.6570 9.1350004E-03
347.1392 0.1642510
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358.7100 5.4675002E-02
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363.5311 3.1691998E-02
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369.3165 0.2834390
369.7986 1.6023999E-02
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383.2979 1.234375
383.7800 1.077239
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384.7443 0.9878470
385.2264 1.195325
385.7085 1.365306
386.1906 1.512032
386.6727 1.593364
387.1548 1.519832
387.6370 1.396209
388.1191 1.390363
388.6012 1.595693
389.0833 1.908493
389.5654 2.126756
390.0475 2.214023
390.5297 2.373013
391.0118 2.681468
391.4939 3.087752
391.9760 3.492603
392.4581 3.878615
392.9402 4.507356
393.4224 5.533026
393.9045 6.965210
394.3866 8.756318
394.8687 10.55726
395.3508 13.35380
395.8329 17.84685
396.3151 23.85367
396.7972 31.03307
397.2793 40.34064
397.7614 50.24295
398.2435 59.23850
398.7256 67.38321
399.2078 72.89523
399.6899 73.89046
400.1720 71.63397
400.6541 69.12579
401.1362 65.94298
401.6183 63.53269
402.1004 62.84235
402.5826 63.60780
403.0647 65.17572
403.5468 67.42386
404.0289 70.18115
404.5110 73.30875
404.9931 76.79904
405.4753 80.53064
405.9574 84.63844
406.4395 88.85668
406.9216 92.88331
407.4037 96.72326
407.8858 100.5929
408.3680 104.6342
408.8501 108.8511
409.3322 113.1057
409.8143 116.9903
410.2964 121.4274
410.7785 126.6966
411.2607 132.7226
411.7428 139.0975
412.2249 145.5779
412.7070 153.1031
413.1891 163.5519
413.6712 178.4229
414.1534 193.8196
414.6355 210.5835
415.1176 227.2152
415.5997 246.1883
416.0818 265.2662
416.5639 276.3345
417.0461 272.0099
417.5282 252.2621
418.0103 223.9518
418.4924 175.1450
418.9745 130.6433
419.4566 94.50214
419.9388 66.28780
420.4209 45.25360
420.9030 31.32399
421.3851 22.73738
421.8672 16.41230
422.3493 12.93791
422.8315 10.26766
423.3136 8.432472
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