#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:01:45 +0300 (Thu, 26 Apr 2018) $
#$Revision: 612 $
#$URL: svn://172.16.1.111/rod/cif/1/00/01/1000150.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_1000150
loop_
_publ_author_name
'Hawthorne, F. C.'
'Simmons, W. B.'
_publ_section_title
;
 The crystal structure of zigrasite, MgZr(PO4)2(H2O)4, a heteropolyhedral
 framework structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              567
_journal_page_last               575
_journal_paper_doi               10.1180/minmag.2010.074.3.567
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Newry, Oxford County, Maine, USA'
_chemical_formula_sum            'H8 Mg O12 P2 Zr'
_chemical_name_mineral           Zigrasite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.348
_cell_angle_beta                 91.534
_cell_angle_gamma                90.512
_cell_length_a                   5.3049
_cell_length_b                   9.3372
_cell_length_c                   9.6282
_cell_volume                     472.790
_exptl_crystal_density_diffrn    2.652
_cod_original_formula_sum        'Zr P2 Mg O12 H8'
_cod_database_code               9016330
_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            R120143.rod
_rod_data_source.block           3500000
_rod_database.code               1000150
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 9016330 COD http://www.crystallography.net/cod/9016330.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
91.19958 0.0000000E+00
91.68170 33.25269
92.16382 74.64771
92.64594 101.2196
93.12805 113.6327
93.61017 119.5859
94.09229 121.8370
94.57440 118.1107
95.05651 112.9974
95.53863 108.6881
96.02074 104.5255
96.50286 99.09119
96.98498 90.50732
97.46709 76.46997
97.94921 63.71008
98.43133 51.86548
98.91344 41.67456
99.39556 34.20654
99.87768 30.31909
100.3598 26.93384
100.8419 23.61755
101.3240 20.14148
101.8061 15.98022
102.2883 13.53174
102.7704 11.71252
103.2525 9.149048
103.7346 5.456787
104.2167 2.498169
104.6988 1.562134
105.1810 1.747681
105.6631 1.850830
106.1452 1.461060
106.6273 0.6810300
107.1094 0.6094970
107.5915 2.967651
108.0737 4.679565
108.5558 4.618652
109.0379 4.405884
109.5200 4.121948
110.0021 3.779419
110.4842 3.684204
110.9664 3.169189
111.4485 1.168335
111.9306 1.406982
112.4127 4.350830
112.8948 7.644775
113.3769 9.796631
113.8591 10.53210
114.3412 8.506958
114.8233 7.430542
115.3054 8.181641
115.7875 9.407593
116.2696 9.721191
116.7517 8.589722
117.2339 6.584473
117.7160 4.975952
118.1981 3.528320
118.6802 2.682495
119.1623 3.070313
119.6444 4.225098
120.1266 4.787598
120.6087 3.834595
121.0908 2.138672
121.5729 1.338257
122.0550 1.713867
122.5371 2.471313
123.0193 3.160767
123.5014 3.845093
123.9835 3.917358
124.4656 2.158447
124.9477 3.7964001E-02
125.4298 1.365967
125.9120 1.175049
126.3941 7.7026002E-02
126.8762 0.6002200
127.3583 0.7858890
127.8404 0.6296390
128.3225 6.2866002E-02
128.8047 0.9526370
129.2868 1.540405
129.7689 1.439819
130.2510 0.7220460
130.7331 0.4948730
131.2152 1.500122
131.6974 2.304565
132.1795 2.487061
132.6616 2.155762
133.1437 1.703735
133.6258 1.550659
134.1079 1.895264
134.5901 0.9946290
135.0722 1.918091
135.5543 5.197021
136.0364 7.807983
136.5185 9.693604
137.0006 11.59692
137.4828 14.42798
137.9649 18.47681
138.4470 22.08289
138.9291 24.78101
139.4112 27.15063
139.8933 29.83850
140.3755 32.97046
140.8576 36.45374
141.3397 40.12561
141.8218 43.93848
142.3039 48.19128
142.7860 53.61987
143.2681 59.72778
143.7503 64.79126
144.2324 68.43164
144.7145 70.70447
145.1966 71.56580
145.6787 71.03589
146.1608 70.38855
146.6430 70.98279
147.1251 73.02576
147.6072 74.24841
148.0893 73.68372
148.5714 72.45374
149.0535 70.86267
149.5357 69.09375
150.0178 67.49988
150.4999 66.85803
150.9820 68.04663
151.4641 68.16870
151.9462 66.44312
152.4284 64.05872
152.9105 61.89941
153.3926 60.31287
153.8747 59.05457
154.3568 57.53040
154.8389 55.69910
155.3211 53.64563
155.8032 51.26440
156.2853 48.65137
156.7674 45.93884
157.2495 43.20630
157.7316 40.46252
158.2138 37.90417
158.6959 35.36511
159.1780 33.18445
159.6601 31.20728
160.1422 29.65259
160.6243 29.04224
161.1065 29.74402
161.5886 31.54895
162.0707 33.38538
162.5528 35.92358
163.0349 38.08984
163.5170 39.03662
163.9991 38.87329
164.4813 38.62354
164.9634 38.73206
165.4455 39.15076
165.9276 39.93030
166.4097 41.51208
166.8918 43.30896
167.3740 44.64514
167.8561 45.45996
168.3382 46.00769
168.8203 46.23047
169.3024 46.45544
169.7845 46.98669
170.2667 47.77417
170.7488 48.87219
171.2309 50.55566
171.7130 53.11975
172.1951 55.76135
172.6772 57.97437
173.1594 60.09583
173.6415 62.62695
174.1236 65.88269
174.6057 69.78491
175.0878 73.81042
175.5699 78.05957
176.0521 82.35925
176.5342 86.61694
177.0163 90.93713
177.4984 95.39172
177.9805 100.2501
178.4626 105.5410
178.9448 109.6719
179.4269 111.8815
179.9090 113.7111
180.3911 115.9744
180.8732 118.2762
181.3553 119.5593
181.8375 118.8766
182.3196 116.0406
182.8017 112.6322
183.2838 108.3411
183.7659 103.9365
184.2480 99.94263
184.7301 96.25623
185.2123 92.34900
185.6944 87.77246
186.1765 82.38513
186.6586 76.71082
187.1407 70.25610
187.6228 63.98987
188.1050 58.39648
188.5871 53.55627
189.0692 49.75964
189.5513 47.94849
190.0334 48.08838
190.5155 47.15405
190.9977 43.96606
191.4798 39.94836
191.9619 36.77002
192.4440 34.82605
192.9261 33.18591
193.4082 30.48828
193.8904 27.09021
194.3725 24.16443
194.8546 22.39893
195.3367 21.28394
195.8188 19.64807
196.3009 17.01282
196.7831 14.74512
197.2652 13.95947
197.7473 14.28760
198.2294 14.91992
198.7115 15.41565
199.1936 15.86707
199.6758 16.77393
200.1579 18.74023
200.6400 20.29419
201.1221 20.00159
201.6042 18.63574
202.0863 18.13330
202.5685 20.30627
203.0506 24.94897
203.5327 28.52502
204.0148 30.60486
204.4969 31.88306
204.9790 32.56201
205.4612 32.67236
205.9433 32.20239
206.4254 31.02490
206.9075 29.09399
207.3896 27.36401
207.8717 26.52722
208.3539 25.25720
208.8360 22.97913
209.3181 19.86780
209.8002 16.45605
210.2823 13.17505
210.7644 10.05286
211.2466 7.066284
211.7287 3.689697
212.2108 0.9228520
212.6929 0.5170900
213.1750 0.8905030
213.6571 1.118774
214.1393 2.096802
214.6214 4.038208
215.1035 5.170532
215.5856 4.902466
216.0677 4.539795
216.5498 5.020142
217.0320 6.150757
217.5141 6.928223
217.9962 6.457642
218.4783 4.599243
218.9604 2.045532
219.4425 2.799316
219.9247 6.988770
220.4068 8.393555
220.8889 7.118652
221.3710 4.965332
221.8531 3.159302
222.3352 1.803955
222.8174 1.796997
223.2995 4.508179
223.7816 7.547974
224.2637 9.111450
224.7458 9.124756
225.2279 8.585693
225.7100 8.154297
226.1922 7.835571
226.6743 7.558716
227.1564 7.356323
227.6385 7.173462
228.1206 6.996460
228.6027 6.829102
229.0849 6.616577
229.5670 6.472900
230.0491 6.245605
230.5312 5.493408
231.0133 3.337646
231.4954 1.075684
231.9776 0.5156250
232.4597 1.932129
232.9418 3.109619
233.4239 1.874634
233.9060 0.3854980
234.3881 1.494019
234.8703 0.4241940
235.3524 1.620117
235.8345 3.038330
236.3166 3.721436
236.7987 4.233032
237.2808 5.170776
237.7630 5.999268
238.2451 5.927856
238.7272 4.342041
239.2093 2.286011
239.6914 1.482910
240.1735 2.218994
240.6557 3.302612
241.1378 4.383667
241.6199 5.523315
242.1020 6.744141
242.5841 8.017334
243.0662 9.503540
243.5484 11.58533
244.0305 14.53503
244.5126 17.33899
244.9947 19.52222
245.4768 21.54932
245.9589 23.70593
246.4410 26.07507
246.9232 28.82373
247.4053 32.48877
247.8874 37.77539
248.3695 42.23132
248.8516 44.83960
249.3337 46.89307
249.8159 49.41382
250.2980 52.70483
250.7801 56.24780
251.2622 59.21777
251.7443 61.47241
252.2264 63.38416
252.7086 65.27100
253.1907 66.71863
253.6728 67.24817
254.1549 66.80835
254.6370 65.95874
255.1191 65.54297
255.6013 65.78516
256.0834 66.02332
256.5655 66.13672
257.0476 66.32227
257.5297 66.72827
258.0118 67.37402
258.4940 68.15149
258.9761 68.89380
259.4582 69.47583
259.9403 70.37415
260.4224 71.69727
260.9045 73.18359
261.3867 74.67346
261.8688 76.15503
262.3509 77.71704
262.8330 79.50598
263.3151 81.67493
263.7972 83.48584
264.2794 84.59668
264.7615 85.70557
265.2436 87.23840
265.7257 89.17126
266.2078 91.20288
266.6899 93.07080
267.1721 94.79541
267.6542 96.12317
268.1363 97.48694
268.6184 98.17175
269.1005 97.36536
269.5826 95.42212
270.0648 93.44885
270.5469 92.16052
271.0290 91.56934
271.5111 92.77649
271.9932 97.83044
272.4753 102.1359
272.9575 103.1371
273.4396 101.8025
273.9217 100.8036
274.4038 101.9412
274.8859 104.9740
275.3680 107.3802
275.8501 109.3900
276.3322 110.9457
276.8144 111.2711
277.2965 111.0967
277.7786 111.9916
278.2607 114.9456
278.7428 119.5439
279.2249 124.1165
279.7071 128.2614
280.1892 132.8555
280.6713 138.2721
281.1534 144.2738
281.6355 150.4688
282.1176 156.6949
282.5998 162.9962
283.0819 169.3441
283.5640 175.5200
284.0461 182.1621
284.5282 189.6265
285.0103 197.5841
285.4925 205.4340
285.9746 212.9370
286.4567 220.6353
286.9388 229.7948
287.4209 241.0543
287.9030 251.3683
288.3852 259.3765
288.8673 266.4928
289.3494 274.6033
289.8315 284.1810
290.3136 293.8081
290.7957 301.9583
291.2779 308.5406
291.7600 313.7544
292.2421 317.3639
292.7242 319.7676
293.2063 321.1710
293.6884 321.6017
294.1706 321.1833
294.6527 320.0375
295.1348 318.0627
295.6169 315.1282
296.0990 311.4429
296.5811 306.6432
297.0633 300.4606
297.5454 292.9069
298.0275 283.9818
298.5096 273.2616
298.9917 261.0850
299.4738 249.8168
299.9560 240.1232
300.4381 230.8450
300.9202 221.1271
301.4023 211.1305
301.8844 201.5673
302.3665 192.8979
302.8487 184.6752
303.3308 175.6814
303.8129 165.3407
304.2950 155.2964
304.7771 146.2393
305.2592 138.0659
305.7414 130.6086
306.2235 123.9049
306.7056 117.7893
307.1877 112.0853
307.6698 106.8597
308.1519 101.4481
308.6341 95.35291
309.1162 89.12292
309.5983 83.79590
310.0804 79.73376
310.5625 76.29053
311.0446 72.76233
311.5268 69.13794
312.0089 65.49182
312.4910 61.24158
312.9731 57.25525
313.4552 54.82898
313.9373 54.23145
314.4195 53.99146
314.9016 52.81641
315.3837 50.69519
315.8658 48.19739
316.3479 44.10388
316.8300 40.31897
317.3121 39.02319
317.7943 40.13745
318.2764 41.75806
318.7585 42.92810
319.2406 43.40454
319.7227 42.84802
320.2048 40.35339
320.6870 37.78174
321.1691 36.51514
321.6512 36.12122
322.1333 34.83118
322.6154 31.47815
323.0975 27.17175
323.5797 24.91333
324.0618 25.45374
324.5439 25.96814
325.0260 25.41711
325.5081 24.16907
325.9902 22.91284
326.4724 21.88147
326.9545 20.80981
327.4366 19.08997
327.9187 16.49707
328.4008 14.58618
328.8829 14.05847
329.3651 14.17493
329.8472 14.16589
330.3293 13.89648
330.8114 13.40942
331.2935 12.61743
331.7756 11.49036
332.2578 10.84143
332.7399 11.26392
333.2220 11.74463
333.7041 11.25696
334.1862 9.943237
334.6683 9.037842
335.1505 9.528198
335.6326 11.19324
336.1147 12.27319
336.5968 13.16479
337.0789 13.16907
337.5610 11.19519
338.0432 8.080933
338.5253 5.912598
339.0074 5.753784
339.4895 6.895752
339.9716 7.453369
340.4537 7.131836
340.9359 6.881836
341.4180 7.152588
341.9001 7.499268
342.3822 7.178345
342.8643 5.981201
343.3464 4.645630
343.8286 4.244751
344.3107 5.241577
344.7928 5.891968
345.2749 6.025269
345.7570 5.919800
346.2391 5.778320
346.7213 5.626221
347.2034 5.359741
347.6855 4.889893
348.1676 4.201660
348.6497 3.540283
349.1318 2.822266
349.6140 2.215942
350.0961 1.655640
350.5782 1.274780
351.0603 1.509766
351.5424 2.732056
352.0245 4.520142
352.5067 5.014771
352.9888 2.947144
353.4709 1.167969
353.9530 5.1514000E-02
354.4351 0.7825930
354.9172 1.035645
355.3994 0.8287350
355.8815 0.3743900
356.3636 8.7890001E-03
356.8457 0.4351810
357.3278 0.3714600
357.8099 0.7077640
358.2920 1.877686
358.7741 2.704224
359.2563 3.040649
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360.2205 1.051880
360.7026 2.044067
361.1847 3.254883
361.6668 0.7504880
362.1490 1.606079
362.6311 2.473877
363.1132 2.255005
363.5953 1.895020
364.0774 1.990112
364.5595 2.332031
365.0417 2.008911
365.5238 0.3663330
366.0059 1.073120
366.4880 2.239990
366.9701 3.077271
367.4522 3.412964
367.9344 3.229004
368.4165 2.878418
368.8986 3.036255
369.3807 4.216309
369.8628 4.472656
370.3449 3.027588
370.8271 1.313843
371.3092 7.6172002E-02
371.7913 1.044189
372.2734 1.743408
372.7555 2.393799
373.2376 2.966919
373.7198 2.614380
374.2019 6.7749001E-02
374.6840 1.933960
375.1661 1.327515
375.6482 0.5759280
376.1303 1.977417
376.6125 2.023071
377.0946 1.079102
377.5767 0.2541500
378.0588 2.382813
378.5409 3.711304
379.0230 2.874634
379.5052 1.629517
379.9873 1.431030
380.4694 2.555908
380.9515 3.973145
381.4336 4.598755
381.9157 4.447510
382.3979 4.431641
382.8800 4.522827
383.3621 4.966919
383.8442 6.152466
384.3263 7.844360
384.8084 9.208618
385.2906 9.721680
385.7727 9.606812
386.2548 9.277954
386.7369 8.658325
387.2190 8.111694
387.7011 7.878174
388.1833 7.836060
388.6654 7.765503
389.1475 7.411011
389.6296 7.414673
390.1117 8.798340
390.5938 11.32227
391.0760 13.00867
391.5581 13.02600
392.0402 12.14441
392.5223 11.23706
393.0044 10.23438
393.4865 9.881836
393.9687 11.04419
394.4508 12.86157
394.9329 13.85803
395.4150 13.75940
395.8971 13.51477
396.3792 13.90601
396.8614 14.91711
397.3435 16.04321
397.8256 17.78052
398.3077 19.16370
398.7898 19.29968
399.2719 18.47156
399.7540 17.64917
400.2361 17.23474
400.7183 17.26807
401.2004 17.99524
401.6825 19.92029
402.1646 21.53503
402.6467 22.22571
403.1288 22.63416
403.6110 23.64343
404.0931 25.41248
404.5752 27.22632
405.0573 28.22937
405.5394 28.25781
406.0215 28.28235
406.5037 28.03430
406.9858 28.06616
407.4679 28.66565
407.9500 29.77356
408.4321 31.15942
408.9142 32.67017
409.3964 34.37708
409.8785 36.61377
410.3606 39.92444
410.8427 43.03943
411.3248 45.66052
411.8069 48.16199
412.2891 50.92200
412.7712 54.03638
413.2533 57.26794
413.7354 60.23535
414.2175 62.79224
414.6996 65.67603
415.1818 69.16345
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