#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:46 +0300 (Thu, 26 Apr 2018) $
#$Revision: 463 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100001.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_2100001
loop_
_publ_author_name
'Ferraris, G.'
'Jones, D. W.'
'Yerkess, J.'
_publ_section_title
;
 Determination of hydrogen atom positions in the crystal structure of
 pharmacolite, CaHAsO4(H2O)2, by neutron diffraction Locality:
 Andreasberg, Harz Mts, Lower Saxony, Germany
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              349
_journal_page_last               354
_journal_paper_doi               10.1107/S0567740871002206
_journal_volume                  27
_journal_year                    1971
_chemical_compound_source        R050537
_chemical_formula_sum            'As Ca H5 O6'
_chemical_name_mineral           Pharmacolite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.83
_cell_angle_gamma                90
_cell_length_a                   5.9745
_cell_length_b                   15.4340
_cell_length_c                   6.2797
_cell_volume                     525.525
_exptl_crystal_density_diffrn    2.730
_cod_original_formula_sum        'Ca As O6 H5'
_cod_database_code               9007518
_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            R050537.rod
_rod_data_source.block           3500000
_rod_database.code               2100001
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 9007518 COD http://www.crystallography.net/cod/9007518.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
95.75177 0.0000000E+00
96.23389 33.57568
96.71600 74.63428
97.19812 114.5044
97.68024 152.1221
98.16235 185.9316
98.64447 214.0801
99.12659 227.5444
99.60870 240.6221
100.0908 235.0542
100.5729 224.5537
101.0551 210.6636
101.5372 193.7783
102.0193 173.3501
102.5014 149.1509
102.9835 109.6436
103.4656 81.09521
103.9478 65.94629
104.4299 59.25781
104.9120 53.00293
105.3941 47.71729
105.8762 44.37402
106.3583 41.54883
106.8405 38.81543
107.3226 35.48438
107.8047 30.78174
108.2868 24.67285
108.7689 17.88379
109.2510 10.78320
109.7332 8.795081
110.2153 2.793945
110.6974 6.348145
111.1795 8.195801
111.6616 9.410645
112.1437 10.41211
112.6259 10.30322
113.1080 8.169434
113.5901 4.178711
114.0722 0.8974610
114.5543 7.649414
115.0364 15.90723
115.5185 21.65137
116.0007 20.38916
116.4828 20.70361
116.9649 27.42139
117.4470 39.48486
117.9291 54.03516
118.4112 65.38477
118.8934 71.65234
119.3755 79.64648
119.8576 87.73242
120.3397 98.31494
120.8218 113.1226
121.3039 132.8037
121.7861 156.1328
122.2682 179.8350
122.7503 203.6909
123.2324 228.0449
123.7145 256.4614
124.1966 284.8320
124.6788 307.7427
125.1609 322.5024
125.6430 328.9473
126.1251 325.5845
126.6072 310.7534
127.0893 290.6958
127.5715 265.9785
128.0536 237.3701
128.5357 207.9731
129.0178 178.8203
129.4999 150.7935
129.9821 126.7490
130.4642 107.4121
130.9463 91.59668
131.4284 78.77930
131.9105 69.48926
132.3926 60.76660
132.8748 48.50293
133.3569 34.99902
133.8390 25.24316
134.3211 24.47021
134.8032 29.59521
135.2853 29.50586
135.7674 20.69336
136.2496 11.06201
136.7317 4.022461
137.2138 0.6240230
137.6959 3.591309
138.1780 5.139648
138.6601 5.119629
139.1423 5.058105
139.6244 5.999023
140.1065 5.975586
140.5886 3.590820
141.0707 0.8286130
141.5528 5.606445
142.0350 8.380859
142.5171 6.823242
142.9992 9.689941
143.4813 19.84863
143.9634 31.50732
144.4455 40.94727
144.9277 47.19092
145.4098 51.80127
145.8919 57.13281
146.3740 62.18164
146.8561 70.18164
147.3382 83.04883
147.8204 98.40088
148.3025 113.8813
148.7846 128.9731
149.2667 142.8159
149.7488 152.8125
150.2309 157.6948
150.7131 164.0815
151.1952 175.9224
151.6773 191.5591
152.1594 205.4165
152.6415 214.9453
153.1236 222.0820
153.6058 230.2358
154.0879 239.7349
154.5700 249.6523
155.0521 259.6953
155.5342 269.8784
156.0163 278.7646
156.4985 284.9097
156.9806 289.7412
157.4627 294.8921
157.9448 301.1504
158.4269 305.9053
158.9090 304.5708
159.3912 294.6201
159.8733 284.8174
160.3554 279.0371
160.8375 273.7368
161.3196 265.4810
161.8017 252.7158
162.2839 236.9741
162.7660 223.1465
163.2481 212.4805
163.7302 202.2505
164.2123 191.8862
164.6944 181.6187
165.1766 171.6533
165.6587 161.9551
166.1408 152.8193
166.6229 144.9321
167.1050 137.9326
167.5871 132.3369
168.0693 128.1367
168.5514 125.1182
169.0335 123.3047
169.5156 122.9062
169.9977 123.6841
170.4798 122.7954
170.9620 117.9727
171.4441 114.6851
171.9262 115.8242
172.4083 120.7534
172.8904 126.9546
173.3725 132.9282
173.8547 138.4302
174.3368 142.9824
174.8189 146.2944
175.3010 149.5972
175.7831 154.1396
176.2652 160.0239
176.7474 165.7524
177.2295 170.2666
177.7116 173.7446
178.1937 176.4072
178.6758 177.2710
179.1579 177.6968
179.6401 180.2666
180.1222 186.0029
180.6043 190.7661
181.0864 192.0864
181.5685 190.7725
182.0506 187.6338
182.5328 182.0479
183.0149 175.0132
183.4970 169.4775
183.9791 165.3018
184.4612 163.2290
184.9433 164.1489
185.4255 166.9683
185.9076 169.8198
186.3897 171.4062
186.8718 171.8950
187.3539 172.9678
187.8360 173.4468
188.3182 176.0293
188.8003 182.1797
189.2824 191.0112
189.7645 201.0410
190.2466 211.5771
190.7287 222.8477
191.2109 229.8389
191.6930 229.3809
192.1751 227.7891
192.6572 227.9521
193.1393 228.8638
193.6214 227.5039
194.1036 221.1304
194.5857 209.1211
195.0678 195.0967
195.5499 176.9053
196.0320 159.1855
196.5141 144.6084
196.9963 132.8755
197.4784 121.5229
197.9605 108.1797
198.4426 92.46436
198.9247 80.29932
199.4068 73.14160
199.8890 67.79980
200.3711 61.86133
200.8532 55.35303
201.3353 50.19434
201.8174 48.09082
202.2995 49.35742
202.7817 51.35400
203.2638 54.42871
203.7459 57.96436
204.2280 61.43018
204.7101 64.79150
205.1922 68.14502
205.6744 71.48828
206.1565 74.91309
206.6386 78.79199
207.1207 84.21777
207.6028 89.78711
208.0849 93.56836
208.5671 95.32764
209.0492 95.81250
209.5313 95.47412
210.0134 94.38037
210.4955 92.36572
210.9776 88.89404
211.4598 84.52441
211.9419 80.82861
212.4240 78.84424
212.9061 75.27100
213.3882 66.39795
213.8703 54.76416
214.3525 45.13721
214.8346 41.13574
215.3167 41.00195
215.7988 38.26904
216.2809 31.39648
216.7630 24.10010
217.2451 18.26270
217.7273 13.15283
218.2094 7.336426
218.6915 0.5654300
219.1736 9.922363
219.6557 16.69238
220.1378 18.92725
220.6200 20.70703
221.1021 24.24121
221.5842 28.12305
222.0663 29.68555
222.5484 26.57227
223.0305 19.56396
223.5127 16.29932
223.9948 21.35254
224.4769 25.60059
224.9590 27.18311
225.4411 26.62012
225.9232 25.09766
226.4054 23.39941
226.8875 21.45654
227.3696 18.20752
227.8517 10.40820
228.3338 4.683105
228.8159 3.784180
229.2981 5.891113
229.7802 8.027344
230.2623 8.388672
230.7444 6.952148
231.2265 10.21936
231.7086 6.119629
232.1908 13.52295
232.6729 15.55029
233.1550 14.06201
233.6371 12.62354
234.1192 13.28467
234.6013 15.92773
235.0835 19.91895
235.5656 25.77002
236.0477 32.11279
236.5298 38.77539
237.0119 45.61182
237.4940 52.61084
237.9762 59.94434
238.4583 67.20459
238.9404 72.53662
239.4225 76.31738
239.9046 78.21826
240.3867 77.57715
240.8689 74.89893
241.3510 70.97314
241.8331 65.47461
242.3152 59.82031
242.7973 58.23438
243.2794 62.74463
243.7616 67.34131
244.2437 70.20508
244.7258 71.25342
245.2079 69.67529
245.6900 63.94287
246.1721 56.85498
246.6543 54.37939
247.1364 58.26416
247.6185 61.58496
248.1006 60.47607
248.5827 55.86475
249.0648 50.83252
249.5470 45.74707
250.0291 41.52588
250.5112 39.57178
250.9933 40.16309
251.4754 40.86914
251.9576 39.99658
252.4397 37.97021
252.9218 36.73828
253.4039 36.96631
253.8860 37.97363
254.3681 38.86768
254.8503 39.63428
255.3324 40.73047
255.8145 42.87793
256.2966 45.75244
256.7787 47.45654
257.2608 46.29395
257.7430 45.77930
258.2251 49.68896
258.7072 57.30615
259.1893 63.79199
259.6714 64.58594
260.1535 61.04785
260.6357 61.11865
261.1178 68.19336
261.5999 75.49951
262.0820 78.75977
262.5641 78.76904
263.0462 78.02148
263.5284 76.96387
264.0105 76.06494
264.4926 78.56152
264.9747 87.18945
265.4568 95.32471
265.9389 99.17725
266.4211 100.2314
266.9032 101.4233
267.3853 104.1230
267.8674 108.3374
268.3495 114.4175
268.8316 123.7080
269.3138 132.8794
269.7959 141.2153
270.2780 148.5605
270.7601 154.7095
271.2422 159.5254
271.7243 163.1113
272.2065 165.5308
272.6886 165.8418
273.1707 166.5586
273.6528 168.0552
274.1349 170.3804
274.6170 173.4395
275.0992 177.1187
275.5813 181.6523
276.0634 187.7876
276.5455 196.6733
277.0276 204.3809
277.5097 209.6191
277.9919 214.2812
278.4740 219.6108
278.9561 225.9941
279.4382 233.5991
279.9203 242.9712
280.4024 254.2012
280.8846 268.2881
281.3667 284.9663
281.8488 303.3677
282.3309 324.1050
282.8130 347.1445
283.2951 370.5508
283.7773 391.2422
284.2594 408.2129
284.7415 424.8755
285.2236 443.7896
285.7057 461.0874
286.1878 474.4189
286.6700 483.0605
287.1521 487.6992
287.6342 489.7852
288.1163 490.6865
288.5984 483.5088
289.0805 465.1938
289.5627 442.8174
290.0448 417.8960
290.5269 390.9839
291.0090 362.3721
291.4911 332.0679
291.9732 299.9561
292.4554 268.3179
292.9375 234.6416
293.4196 203.7964
293.9017 178.3677
294.3838 157.0942
294.8659 136.9146
295.3481 115.4790
295.8302 93.09814
296.3123 75.05176
296.7944 63.57959
297.2765 54.35205
297.7586 47.97461
298.2408 43.12109
298.7229 37.75732
299.2050 30.67090
299.6871 22.90869
300.1692 18.57764
300.6513 21.18555
301.1335 23.32764
301.6156 24.05420
302.0977 24.15869
302.5798 23.98291
303.0619 23.73877
303.5440 24.49219
304.0262 28.86670
304.5083 42.45801
304.9904 51.05322
305.4725 50.54199
305.9546 47.79248
306.4367 48.68115
306.9189 54.41113
307.4010 61.71289
307.8831 65.95947
308.3652 65.80273
308.8473 65.83057
309.3294 65.96582
309.8116 66.25879
310.2937 67.19189
310.7758 68.48633
311.2579 69.05469
311.7400 67.71191
312.2221 64.10303
312.7043 60.90039
313.1864 57.29492
313.6685 54.77734
314.1506 53.43359
314.6327 53.63916
315.1148 56.30029
315.5970 62.31445
316.0791 71.39209
316.5612 79.38965
317.0433 86.66309
317.5254 92.54688
318.0075 94.35986
318.4897 95.20068
318.9718 100.0532
319.4539 111.6069
319.9360 127.6689
320.4181 141.3154
320.9002 148.7891
321.3824 158.3301
321.8645 171.1509
322.3466 185.7515
322.8287 200.7837
323.3108 215.6826
323.7929 230.9336
324.2751 247.2847
324.7572 265.5981
325.2393 283.4629
325.7214 299.6323
326.2035 316.4116
326.6856 334.9512
327.1678 355.6558
327.6499 379.0415
328.1320 406.1802
328.6141 438.2500
329.0962 468.5186
329.5783 496.4224
330.0605 523.3735
330.5426 549.4497
331.0247 575.0776
331.5068 600.7485
331.9889 626.8677
332.4710 653.4116
332.9532 679.9849
333.4353 709.1724
333.9174 735.7319
334.3995 757.1719
334.8816 775.6465
335.3637 793.9409
335.8459 813.3135
336.3280 833.7954
336.8101 855.3276
337.2922 883.0503
337.7743 903.7583
338.2564 913.2915
338.7386 917.9580
339.2206 922.6685
339.7028 929.0215
340.1849 936.2480
340.6670 943.3618
341.1491 950.7515
341.6312 956.9487
342.1133 961.2505
342.5955 965.0874
343.0776 968.9199
343.5597 972.9561
344.0418 977.3491
344.5239 981.9434
345.0060 986.5918
345.4882 994.0244
345.9703 1008.637
346.4524 1021.869
346.9345 1029.276
347.4166 1033.849
347.8987 1041.485
348.3809 1056.247
348.8630 1075.910
349.3451 1090.891
349.8272 1097.235
350.3093 1105.029
350.7914 1117.336
351.2736 1131.285
351.7557 1143.462
352.2378 1152.730
352.7199 1161.492
353.2020 1174.109
353.6841 1192.214
354.1663 1209.029
354.6484 1225.116
355.1305 1239.180
355.6126 1250.177
356.0947 1257.755
356.5768 1262.061
357.0590 1262.778
357.5411 1259.916
358.0232 1256.690
358.5053 1254.792
358.9874 1250.731
359.4695 1242.681
359.9517 1231.390
360.4338 1218.686
360.9159 1205.789
361.3980 1192.346
361.8801 1176.852
362.3622 1159.230
362.8444 1139.405
363.3265 1115.894
363.8086 1090.852
364.2907 1066.623
364.7728 1043.898
365.2549 1021.275
365.7371 996.7695
366.2192 970.0859
366.7013 944.0342
367.1834 918.9473
367.6655 894.5771
368.1476 870.6367
368.6298 847.3003
369.1119 825.7295
369.5940 808.5630
370.0761 794.2583
370.5582 775.4116
371.0403 750.0552
371.5225 722.8652
372.0046 696.0923
372.4867 670.0405
372.9688 645.2534
373.4509 623.6514
373.9330 602.5850
374.4152 577.3916
374.8973 547.6108
375.3794 518.3071
375.8615 491.5068
376.3436 467.2119
376.8257 445.6924
377.3079 428.1782
377.7900 410.2568
378.2721 388.0288
378.7542 362.4238
379.2363 337.1431
379.7184 312.1016
380.2006 289.4062
380.6827 272.6631
381.1648 261.7451
381.6469 250.4990
382.1290 236.4097
382.6111 221.0063
383.0933 206.2134
383.5754 192.1562
384.0575 179.2285
384.5396 167.5513
385.0217 157.3384
385.5038 148.3594
385.9860 141.3423
386.4681 134.9883
386.9502 128.2285
387.4323 121.4336
387.9144 115.9956
388.3965 112.9585
388.8787 111.1343
389.3608 107.1187
389.8429 99.14404
390.3250 92.96289
390.8071 89.87646
391.2892 89.13623
391.7714 90.92139
392.2535 95.07422
392.7356 98.54248
393.2177 97.30615
393.6998 89.76025
394.1819 85.38770
394.6641 87.46191
395.1462 89.42578
395.6283 86.20361
396.1104 79.47168
396.5925 75.19287
397.0746 77.59277
397.5568 85.10400
398.0389 88.84863
398.5210 86.91748
399.0031 83.35449
399.4852 77.38428
399.9673 70.53027
400.4495 64.08838
400.9316 58.56836
401.4137 54.01904
401.8958 50.79395
402.3779 50.09229
402.8600 47.38135
403.3422 41.02930
403.8243 34.35547
404.3064 28.41602
404.7885 23.55908
405.2706 20.20703
405.7527 19.04346
406.2349 19.61621
406.7170 18.50879
407.1991 14.27197
407.6812 10.38086
408.1633 7.796387
408.6454 5.951172
409.1276 4.070801
409.6097 1.851563
410.0918 8.2030997E-02
410.5739 0.2163090
411.0560 2.207031
411.5381 2.194336
412.0203 4.549805
412.5024 10.73975
412.9845 11.41016
413.4666 7.258789
413.9487 2.913086
414.4308 1.156738
414.9130 1.645508
415.3951 3.640137
415.8772 8.029785
416.3593 11.89062
416.8414 12.63672
417.3235 12.04688
417.8057 12.70850
418.2878 15.92725
418.7699 19.51025
419.2520 21.42090
419.7341 21.67725
420.2162 20.86328
420.6984 18.90674
421.1805 16.24805
421.6626 12.73584
422.1447 8.331543
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