#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:43 +0300 (Thu, 26 Apr 2018) $
#$Revision: 462 $
#$URL: svn://172.16.1.111/rod/cif/1/00/00/1000029.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_1000029
loop_
_publ_author_name
'Catti, M.'
'Ferraris, G.'
'Ivaldi, G.'
_publ_section_title
;
 Refinement of the crystal structure of anapaite, Ca2Fe(PO4)2*4H2O:
 hydrogen bonding and relationships with the bihydrated phase
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              314
_journal_page_last               318
_journal_volume                  102
_journal_year                    1979
_chemical_compound_source        R050510
_chemical_formula_sum            'Ca2 Fe H8 O12 P2'
_chemical_name_mineral           Anapaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.64
_cell_angle_beta                 104.24
_cell_angle_gamma                70.76
_cell_length_a                   6.447
_cell_length_b                   6.816
_cell_length_c                   5.898
_cell_volume                     235.108
_exptl_crystal_density_diffrn    2.811
_cod_original_formula_sum        'Ca2 Fe P2 O12 H8'
_cod_database_code               9009706
_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            R050510.rod
_rod_data_source.block           3500000
_rod_database.code               1000029
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 9009706 COD http://www.crystallography.net/cod/9009706.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
100.5729 0.0000000E+00
101.0551 4.157715
101.5372 7.190674
102.0193 4.278076
102.5014 3.2349002E-02
102.9835 0.1761470
103.4656 1.462646
103.9478 3.331055
104.4299 6.223999
104.9120 9.086426
105.3941 11.49988
105.8762 12.57129
106.3583 15.58569
106.8405 21.63123
107.3226 29.18860
107.8047 39.06934
108.2868 50.68445
108.7689 60.67682
109.2510 67.12610
109.7332 72.75830
110.2153 76.63409
110.6974 70.99261
111.1795 61.45966
111.6616 50.49701
112.1437 37.82660
112.6259 26.77045
113.1080 20.45300
113.5901 18.20648
114.0722 16.99506
114.5543 14.77307
115.0364 11.82959
115.5185 10.08600
116.0007 11.86511
116.4828 13.64874
116.9649 13.03406
117.4470 9.593018
117.9291 4.835510
118.4112 0.5083620
118.8934 4.253967
119.3755 6.135925
119.8576 3.341431
120.3397 1.126282
120.8218 5.234741
121.3039 8.134766
121.7861 9.948547
122.2682 11.05139
122.7503 11.34723
123.2324 10.84583
123.7145 8.764526
124.1966 5.991760
124.6788 3.785583
125.1609 2.875061
125.6430 3.135498
126.1251 3.488281
126.6072 3.504395
127.0893 3.977783
127.5715 5.508972
128.0536 7.927368
128.5357 10.31000
129.0178 11.85492
129.4999 12.83063
129.9821 14.62982
130.4642 18.36920
130.9463 22.22516
131.4284 24.20447
131.9105 23.93097
132.3926 22.95978
132.8748 21.79266
133.3569 20.79083
133.8390 20.92389
134.3211 23.31415
134.8032 27.27014
135.2853 30.38342
135.7674 32.06757
136.2496 33.64355
136.7317 35.83282
137.2138 38.48669
137.6959 41.24274
138.1780 44.24414
138.6601 47.67212
139.1423 49.17706
139.6244 45.89587
140.1065 43.01495
140.5886 42.39520
141.0707 44.16498
141.5528 47.48438
142.0350 51.50281
142.5171 56.65167
142.9992 61.42340
143.4813 64.45404
143.9634 68.04016
144.4455 73.55225
144.9277 81.36304
145.4098 91.26959
145.8919 103.1489
146.3740 118.8048
146.8561 133.1448
147.3382 148.8361
147.8204 162.2693
148.3025 168.8477
148.7846 166.7400
149.2667 157.9050
149.7488 144.3717
150.2309 124.2534
150.7131 106.4777
151.1952 94.57874
151.6773 87.67554
152.1594 83.36780
152.6415 81.35956
153.1236 81.21497
153.6058 82.52802
154.0879 86.39062
154.5700 88.37177
155.0521 84.31854
155.5342 74.06189
156.0163 62.36279
156.4985 48.95148
156.9806 35.94958
157.4627 25.00732
157.9448 16.48212
158.4269 10.93884
158.9090 7.663513
159.3912 7.458801
159.8733 7.674622
160.3554 8.184326
160.8375 8.545837
161.3196 8.107178
161.8017 6.511597
162.2839 4.399414
162.7660 3.704468
163.2481 5.577271
163.7302 7.445251
164.2123 8.950562
164.6944 10.25323
165.1766 11.60956
165.6587 13.19269
166.1408 14.88617
166.6229 15.91272
167.1050 14.91504
167.5871 14.71338
168.0693 16.55444
168.5514 19.65100
169.0335 22.56256
169.5156 24.46399
169.9977 25.29077
170.4798 24.29474
170.9620 20.36060
171.4441 16.13824
171.9262 12.47968
172.4083 9.472778
172.8904 7.206543
173.3725 5.880005
173.8547 5.543945
174.3368 5.390137
174.8189 5.324402
175.3010 5.442993
175.7831 5.935791
176.2652 6.761353
176.7474 7.231567
177.2295 6.737427
177.7116 6.068909
178.1937 6.571045
178.6758 9.133545
179.1579 12.49603
179.6401 14.76947
180.1222 15.57269
180.6043 16.32935
181.0864 17.70905
181.5685 19.63123
182.0506 22.12378
182.5328 25.70227
183.0149 29.81818
183.4970 32.87646
183.9791 35.18622
184.4612 35.65393
184.9433 33.62720
185.4255 29.82483
185.9076 25.32825
186.3897 20.48029
186.8718 15.40784
187.3539 11.74664
187.8360 10.15436
188.3182 9.492676
188.8003 9.820251
189.2824 10.80328
189.7645 11.85944
190.2466 12.45734
190.7287 12.54742
191.2109 13.44885
191.6930 16.22821
192.1751 18.81171
192.6572 20.26996
193.1393 20.88739
193.6214 21.53278
194.1036 22.80719
194.5857 24.56122
195.0678 27.85669
195.5499 32.90900
196.0320 39.06049
196.5141 46.56561
196.9963 54.95294
197.4784 63.13861
197.9605 70.25598
198.4426 76.24792
198.9247 81.44427
199.4068 86.60870
199.8890 90.54877
200.3711 92.39435
200.8532 92.07056
201.3353 90.18945
201.8174 87.39398
202.2995 83.47443
202.7817 77.38922
203.2638 66.03455
203.7459 54.29449
204.2280 47.22321
204.7101 45.47925
205.1922 45.18481
205.6744 42.85815
206.1565 38.95428
206.6386 35.67340
207.1207 33.81006
207.6028 32.67194
208.0849 31.00146
208.5671 28.32251
209.0492 26.58319
209.5313 28.37781
210.0134 32.33783
210.4955 35.64111
210.9776 36.56036
211.4598 36.21100
211.9419 37.08325
212.4240 39.45544
212.9061 42.58972
213.3882 45.78491
213.8703 49.32233
214.3525 53.87048
214.8346 60.28113
215.3167 67.95929
215.7988 74.70154
216.2809 80.61932
216.7630 85.20355
217.2451 88.31940
217.7273 90.20337
218.2094 91.27295
218.6915 91.74786
219.1736 91.61365
219.6557 90.75751
220.1378 88.91150
220.6200 86.56622
221.1021 84.39978
221.5842 81.84930
222.0663 77.74518
222.5484 70.93677
223.0305 61.90814
223.5127 55.31262
223.9948 53.03546
224.4769 51.54340
224.9590 50.32654
225.4411 49.35840
225.9232 48.78583
226.4054 48.75244
226.8875 49.18964
227.3696 49.23828
227.8517 48.56818
228.3338 47.84790
228.8159 46.97943
229.2981 46.17810
229.7802 45.94714
230.2623 46.71240
230.7444 48.27356
231.2265 48.24463
231.7086 46.08289
232.1908 43.10077
232.6729 38.87201
233.1550 34.05920
233.6371 29.67975
234.1192 26.26489
234.6013 23.88446
235.0835 23.26642
235.5656 26.04089
236.0477 28.42163
236.5298 28.85455
237.0119 28.02692
237.4940 27.54810
237.9762 28.35156
238.4583 30.15155
238.9404 31.60211
239.4225 32.71832
239.9046 33.54950
240.3867 33.87909
240.8689 33.90997
241.3510 34.28705
241.8331 35.57239
242.3152 37.12073
242.7973 37.02606
243.2794 34.70569
243.7616 32.01776
244.2437 29.58191
244.7258 27.38477
245.2079 25.46106
245.6900 23.99512
246.1721 22.61090
246.6543 20.53186
247.1364 17.61725
247.6185 14.53455
248.1006 11.43616
248.5827 8.407715
249.0648 5.704163
249.5470 3.392944
250.0291 1.482788
250.5112 0.1691280
250.9933 1.642151
251.4754 2.566223
251.9576 2.169006
252.4397 0.8751220
252.9218 0.7389530
253.4039 3.102783
253.8860 5.771851
254.3681 6.180237
254.8503 4.349121
255.3324 2.436523
255.8145 1.756592
256.2966 2.128174
256.7787 2.708740
257.2608 3.662476
257.7430 4.364319
258.2251 4.471436
258.7072 3.981262
259.1893 2.889954
259.6714 0.8703000
260.1535 1.882507
260.6357 4.329285
261.1178 6.554077
261.5999 8.145752
262.0820 8.596436
262.5641 8.243164
263.0462 8.115112
263.5284 9.201599
264.0105 11.20966
264.4926 12.33038
264.9747 11.91858
265.4568 11.49774
265.9389 12.34241
266.4211 13.72577
266.9032 14.04333
267.3853 11.56146
267.8674 7.301514
268.3495 6.070862
268.8316 10.52704
269.3138 14.00946
269.7959 13.44379
270.2780 10.58905
270.7601 8.054688
271.2422 7.253784
271.7243 7.687378
272.2065 7.552917
272.6886 5.693909
273.1707 5.352539
273.6528 8.074707
274.1349 12.28137
274.6170 16.33771
275.0992 19.60162
275.5813 21.99786
276.0634 23.06897
276.5455 21.46741
277.0276 21.12500
277.5097 23.45728
277.9919 26.77887
278.4740 29.46997
278.9561 30.96509
279.4382 31.97650
279.9203 33.99176
280.4024 37.87823
280.8846 40.88159
281.3667 42.12335
281.8488 42.91608
282.3309 44.22491
282.8130 46.28351
283.2951 48.65155
283.7773 50.69012
284.2594 52.28705
284.7415 53.81476
285.2236 55.88794
285.7057 57.46149
286.1878 57.80084
286.6700 56.88519
287.1521 55.28851
287.6342 53.69568
288.1163 52.32568
288.5984 50.07770
289.0805 45.67401
289.5627 41.60083
290.0448 39.18304
290.5269 38.22791
291.0090 37.65857
291.4911 36.48206
291.9732 34.62781
292.4554 33.08020
292.9375 31.59106
293.4196 30.63702
293.9017 30.94153
294.3838 31.92737
294.8659 32.37524
295.3481 31.35535
295.8302 28.99719
296.3123 27.11188
296.7944 25.94769
297.2765 25.02637
297.7586 24.60779
298.2408 24.31616
298.7229 23.55066
299.2050 21.95734
299.6871 19.81702
300.1692 18.23077
300.6513 18.28955
301.1335 17.58954
301.6156 15.18487
302.0977 12.24597
302.5798 10.10480
303.0619 9.286438
303.5440 9.203918
304.0262 8.585632
304.5083 6.772583
304.9904 5.419800
305.4725 4.593933
305.9546 4.164551
306.4367 4.156616
306.9189 4.519348
307.4010 4.965210
307.8831 5.065613
308.3652 4.572632
308.8473 4.300903
309.3294 4.718933
309.8116 4.997925
310.2937 4.185913
310.7758 2.539795
311.2579 1.568054
311.7400 3.076965
312.2221 7.829163
312.7043 10.70679
313.1864 10.32520
313.6685 9.676819
314.1506 9.879395
314.6327 10.77118
315.1148 11.65717
315.5970 12.09906
316.0791 12.16663
316.5612 12.63452
317.0433 13.71552
317.5254 14.90173
318.0075 16.29047
318.4897 17.70380
318.9718 18.68976
319.4539 18.89111
319.9360 18.61688
320.4181 19.34741
320.9002 22.80951
321.3824 25.23364
321.8645 25.40015
322.3466 24.86725
322.8287 25.41998
323.3108 27.60980
323.7929 30.57098
324.2751 32.72986
324.7572 33.05817
325.2393 34.66479
325.7214 38.43396
326.2035 42.55109
326.6856 46.05457
327.1678 48.75439
327.6499 51.01746
328.1320 53.06396
328.6141 54.74799
329.0962 56.25659
329.5783 57.08533
330.0605 58.26984
330.5426 61.00696
331.0247 64.62744
331.5068 67.33948
331.9889 67.62024
332.4710 65.48767
332.9532 63.27136
333.4353 60.76117
333.9174 58.45374
334.3995 56.26556
334.8816 54.37463
335.3637 53.09698
335.8459 52.61542
336.3280 52.71814
336.8101 52.82581
337.2922 53.25012
337.7743 53.18262
338.2564 52.13184
338.7386 50.86292
339.2206 50.16797
339.7028 50.25171
340.1849 50.49823
340.6670 49.82147
341.1491 47.42078
341.6312 46.13452
342.1133 46.84241
342.5955 47.78290
343.0776 47.83258
343.5597 47.08899
344.0418 46.46185
344.5239 46.79071
345.0060 48.10931
345.4882 49.79089
345.9703 53.23596
346.4524 55.64343
346.9345 55.40668
347.4166 53.65411
347.8987 52.45844
348.3809 53.15057
348.8630 55.23724
349.3451 56.75970
349.8272 57.90485
350.3093 58.07544
350.7914 56.88885
351.2736 54.94122
351.7557 52.71741
352.2378 50.38538
352.7199 48.06158
353.2020 45.94751
353.6841 44.06067
354.1663 42.32660
354.6484 41.29749
355.1305 39.98468
355.6126 37.47955
356.0947 33.90088
356.5768 30.39972
357.0590 28.08667
357.5411 27.01080
358.0232 26.35291
358.5053 27.63208
358.9874 27.54291
359.4695 23.37738
359.9517 16.93622
360.4338 12.00922
360.9159 11.22766
361.3980 13.23090
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362.3622 12.30566
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363.3265 9.179932
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364.7728 5.645142
365.2549 4.494385
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366.2192 0.5410160
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367.1834 0.5230100
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368.1476 3.437073
368.6298 3.888916
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370.0761 2.691284
370.5582 2.280945
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372.4867 0.1259160
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374.8973 1.437805
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375.8615 1.330261
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377.3079 0.4404300
377.7900 1.428589
378.2721 1.367859
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379.2363 0.8118900
379.7184 0.2012330
380.2006 1.814819
380.6827 2.773438
381.1648 3.126160
381.6469 2.914978
382.1290 1.487915
382.6111 0.2304690
383.0933 0.6572270
383.5754 0.4525150
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384.5396 0.7266240
385.0217 1.407288
385.5038 2.550842
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389.3608 1.829834
389.8429 2.1300999E-02
390.3250 1.306152
390.8071 1.240662
391.2892 0.6169430
391.7714 0.4248660
392.2535 0.8867190
392.7356 1.665344
393.2177 2.457397
393.6998 3.373840
394.1819 3.549561
394.6641 2.209229
395.1462 0.8880620
395.6283 9.8266996E-02
396.1104 3.2776002E-02
396.5925 1.173889
397.0746 4.012146
397.5568 8.068481
398.0389 10.71826
398.5210 10.52441
399.0031 10.59723
399.4852 11.94098
399.9673 13.41901
400.4495 13.43756
400.9316 11.60657
401.4137 9.341736
401.8958 8.871094
402.3779 10.92371
402.8600 12.84363
403.3422 15.13342
403.8243 16.87848
404.3064 17.03113
404.7885 16.12360
405.2706 15.80621
405.7527 17.53870
406.2349 20.94336
406.7170 22.88721
407.1991 22.14673
407.6812 21.62201
408.1633 21.96368
408.6454 22.87311
409.1276 24.06879
409.6097 25.45465
410.0918 26.94159
410.5739 28.56049
411.0560 30.46527
411.5381 31.63788
412.0203 30.61267
412.5024 29.92273
412.9845 30.94489
413.4666 33.64856
413.9487 37.36182
414.4308 42.16949
414.9130 47.67432
415.3951 52.23383
415.8772 55.43097
416.3593 58.70056
416.8414 63.44464
417.3235 68.57471
417.8057 72.48767
418.2878 74.44751
418.7699 75.80219
419.2520 77.41632
419.7341 79.37823
420.2162 82.62250
420.6984 87.60852
421.1805 93.79498
421.6626 100.6345
422.1447 108.1759
422.6268 115.5172
423.1089 122.8209
423.5911 129.5220
424.0732 134.0681
424.5553 136.1987
425.0374 139.4553
425.5195 146.5566
426.0016 157.1930
426.4838 167.8260
426.9659 179.5249
427.4480 190.1035
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