#
# WEBSUBMISSION for the ICDD from 134.253.66.195
#

data_AUDIT

_audit_contact_author_email   marodri@sandia.gov
_audit_contact_author_name   'Mark Rodriguez'
_audit_creation_date   '082415:164900'
_audit_creation_method   'ICDD WEB SUBMISSION: 1.0'
data_PUBL

_publ_requested_category   SC
_publ_CONTACT_AUTHOR_name   'Mark Rodriguez'
_publ_CONTACT_AUTHOR_address
;
Sandia National Laboratories, PO Box 5800, 
Materials Characterization and Performance 
Dept. 1819, Albuquerque, NM 87185
;
_publ_CONTACT_AUTHOR_email   marodri@sandia.gov
#
# null
#

loop_
      _publ_author_name
      _publ_author_address
'Mark A. Rodriguez'   
;
Sandia National Laboratories, PO Box 5800, 
Materials Characterization and Performance Dept. 
1819, Albuquerque, NM  87185

;
   
'Philippe E. Weck'   
;
Sandia National Laboratories, PO Box 5800, 
Storage and Transportation Technologies 
Department 6225, Albuquerque, NM  87185

;
   
'Joshua D. Sugar'   
;
Sandia National Laboratories, Materials 
Physics Department 8656, 7011 East Ave, 
Livermore, CA 94550

;
   
'Thomas J. Kulp'   
;
Sandia National Laboratories, 
Remote Sensing & Energetic Materials Department 8128, 
7011 East Ave, Livermore, CA 94550

;
   

_publ_section_keywords   
'Metastudtite, Uranium mineral, studtite, spent fuel corrosion products'
_publ_section_abstract
;
 There has been some confusion in the published 
literature concerning the structure 
of Metastudtite (UO~2~)O~2~(H~2~O)~2~ where 
differing unit cells and space groups have been 
cited for this compound. Due to the 
absence of a refined structure for Metastudtite, 
Weck et al. (Dalton Trans., 2012, 41, 9748) 
have documented a first-principles study 
of Metastudtite using density functional 
theory (DFT). Their model presents the 
structure of Metastudtite as an orthorhombic 
(space group Pnma) structure with lattice 
parameters of a = 8.42, b = 8.78, c = 6.51 \%A. 
A PDF database entry has been allocated 
for this hypothetical Metastudtite phase 
based on the DFT modeling (see 01-081-9033) 
and aforementioned Dalton Trans. manuscript. 
We have obtained phase pure powder 
X-ray diffraction data for Metastudtite and 
have confirmed the model of Weck, et 
al. via Rietveld refinement. Structural 
refinement of this powder diffraction dataset 
has yielded updated refined parameters. 
The new cell has been determined as a = 
8.411(1), b = 8.744(1), c = 6.505(1) \%A; 
cell volume = 478.39 \%A^3^. There are only 
subtle differences between the refined 
structure and that of the first-principles 
model derived from DFT. Notably, the 
b-axis is significantly contracted in the final 
refinement as compared to DFT. There were also 
subtle changes to the U1, O1, and O3 atom positions. 
Tabulated powder diffraction data (d-spacing and 
Intensity) for the Metastudtite 
have been derived from the refined model and 
these new values can serve to augment 
the PDF entry 01-081-9033 with a more updated 
entry based on observed X-ray powder 
diffraction data. 
;

data_DATA

_icdd_publ_in_PowderDiffraction   1
_journal_name_full  'Dalton Transactions'
_journal_paper_doi  10.1039/c2dt31242e
_journal_year  2012
_journal_volume  41
_journal_issue  32
_journal_page_first  9748
_journal_page_last  9752
_publ_author_name  'Weck, Philippe F.; Kim, Eunja; Jove-Colon, Carlos F.; Sassani, David C.'
_publ_section_title  'Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite'
#
# 
#

_chemical_name_systematic   Metastudtite
_chemical_name_common   ?
_chemical_name_mineral   ?
_chemical_name_pdf_zeolite   ?
_chemical_name_pdf_trademark   ?
#
# 
#

_chemical_formula_structural   (UO2)O2(H2O)2
_chemical_formula_iupac   ?
_chemical_formula_moiety   ?
_chemical_formula_sum   ?
_chemical_formula_analytical   ?
_symmetry_cell_setting   Orthorhombic
_symmetry_space_group_name_H-M   Pnma
_cell_length_a   8.411
_cell_length_b   8.744
_cell_length_c   6.505
_cell_angle_alpha   90
_cell_angle_beta   90
_cell_angle_gamma   90
_cell_formula_units_Z   4
#
# 
#

_pd_prep_conditions
'Metastudtite was synthesized by taking Uranium ore and chemically processing it via peroxide solution for the purification.  The initial chemical process generated the Metastudtite compound.'  
_diffrn_ambient_temperature   298

#
# 
#

_diffrn_radiation_probe   x-ray

#
# 
#

loop_
_diffrn_radiation_wavelength_id
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1 1.54184 1.0 CuKa


_pd_meas_2theta_range_min   10.01847
_pd_meas_2theta_range_max   99.97846
_pd_meas_2theta_range_inc   0.019995553

#
# PowderData
#

loop_
      _pd_meas_2theta_scan
      _pd_meas_counts_total
      _icdd_PDF_NOTES
10.01847   961   .   
10.03847   940   .   
10.05847   990   .   
10.07847   956   .   
10.09847   970   .   
10.11847   939   .   
10.13847   903   .   
10.15847   939   .   
10.17847   927   .   
10.19847   925   .   
10.21847   914   .   
10.23847   921   .   
10.25847   937   .   
10.27847   906   .   
10.29847   935   .   
10.31847   907   .   
10.33847   870   .   
10.35847   911   .   
10.37847   971   .   
10.39847   927   .   
10.41847   878   .   
10.43847   935   .   
10.45847   943   .   
10.47847   947   .   
10.49847   898   .   
10.51847   897   .   
10.53847   881   .   
10.55847   885   .   
10.57847   906   .   
10.59847   929   .   
10.61847   886   .   
10.63847   912   .   
10.65847   884   .   
10.67847   900   .   
10.69847   894   .   
10.71847   852   .   
10.73847   909   .   
10.75847   915   .   
10.77847   868   .   
10.79847   898   .   
10.81847   911   .   
10.83847   923   .   
10.85847   903   .   
10.87847   873   .   
10.89847   870   .   
10.91847   900   .   
10.93847   898   .   
10.95847   866   .   
10.97847   877   .   
10.99847   874   .   
11.01847   855   .   
11.03847   873   .   
11.05847   842   .   
11.07847   836   .   
11.09847   882   .   
11.11847   838   .   
11.13847   833   .   
11.15847   847   .   
11.17847   861   .   
11.19847   868   .   
11.21847   885   .   
11.23847   873   .   
11.25847   905   .   
11.27847   869   .   
11.29847   841   .   
11.31847   838   .   
11.33847   871   .   
11.35847   875   .   
11.37847   873   .   
11.39847   871   .   
11.41847   872   .   
11.43847   849   .   
11.45847   835   .   
11.47847   843   .   
11.49847   914   .   
11.51847   900   .   
11.53847   827   .   
11.55847   830   .   
11.57847   865   .   
11.59847   876   .   
11.61847   862   .   
11.63847   825   .   
11.65847   807   .   
11.67847   849   .   
11.69847   864   .   
11.71847   881   .   
11.73847   834   .   
11.75847   835   .   
11.77847   836   .   
11.79847   842   .   
11.81847   855   .   
11.83847   853   .   
11.85847   834   .   
11.87847   845   .   
11.89847   855   .   
11.91847   866   .   
11.93847   877   .   
11.95847   846   .   
11.97847   853   .   
11.99847   830   .   
12.01847   846   .   
12.03847   857   .   
12.05847   848   .   
12.07847   832   .   
12.09847   845   .   
12.11847   815   .   
12.13847   825   .   
12.15847   865   .   
12.17847   841   .   
12.19847   805   .   
12.21847   820   .   
12.23847   827   .   
12.25847   829   .   
12.27847   846   .   
12.29847   844   .   
12.31847   840   .   
12.33847   825   .   
12.35847   807   .   
12.37847   845   .   
12.39847   810   .   
12.41847   818   .   
12.43847   793   .   
12.45847   829   .   
12.47847   826   .   
12.49847   861   .   
12.51847   795   .   
12.53847   784   .   
12.55847   838   .   
12.57847   850   .   
12.59847   864   .   
12.61847   862   .   
12.63847   826   .   
12.65847   820   .   
12.67847   802   .   
12.69847   851   .   
12.71847   844   .   
12.73847   824   .   
12.75847   785   .   
12.77847   798   .   
12.79847   797   .   
12.81847   792   .   
12.83847   833   .   
12.85847   772   .   
12.87847   847   .   
12.89847   836   .   
12.91847   809   .   
12.93847   788   .   
12.95847   825   .   
12.97847   833   .   
12.99847   822   .   
13.01847   824   .   
13.03847   824   .   
13.05847   829   .   
13.07847   773   .   
13.09847   832   .   
13.11847   826   .   
13.13847   861   .   
13.15847   831   .   
13.17847   815   .   
13.19847   813   .   
13.21847   814   .   
13.23847   778   .   
13.25847   796   .   
13.27847   812   .   
13.29847   826   .   
13.31847   822   .   
13.33847   785   .   
13.35847   811   .   
13.37847   808   .   
13.39847   794   .   
13.41847   811   .   
13.43847   811   .   
13.45847   810   .   
13.47847   826   .   
13.49847   816   .   
13.51847   825   .   
13.53847   794   .   
13.55847   803   .   
13.57847   803   .   
13.59847   799   .   
13.61847   794   .   
13.63847   774   .   
13.65847   798   .   
13.67847   813   .   
13.69847   819   .   
13.71847   826   .   
13.73847   801   .   
13.75847   833   .   
13.77847   793   .   
13.79847   770   .   
13.81847   791   .   
13.83847   778   .   
13.85847   826   .   
13.87847   800   .   
13.89847   819   .   
13.91847   785   .   
13.93847   766   .   
13.95847   810   .   
13.97847   857   .   
13.99847   831   .   
14.01847   770   .   
14.03847   816   .   
14.05847   805   .   
14.07847   796   .   
14.09847   812   .   
14.11847   853   .   
14.13847   807   .   
14.15847   768   .   
14.17847   800   .   
14.19847   841   .   
14.21847   814   .   
14.23847   798   .   
14.25847   824   .   
14.27847   822   .   
14.29847   827   .   
14.31847   803   .   
14.33847   783   .   
14.35847   819   .   
14.37847   825   .   
14.39847   799   .   
14.41847   824   .   
14.43847   827   .   
14.45847   804   .   
14.47847   801   .   
14.49847   804   .   
14.51847   821   .   
14.53847   811   .   
14.55847   789   .   
14.57847   839   .   
14.59846   812   .   
14.61847   830   .   
14.63847   806   .   
14.65847   802   .   
14.67847   811   .   
14.69847   815   .   
14.71847   826   .   
14.73847   817   .   
14.75847   825   .   
14.77847   830   .   
14.79847   813   .   
14.81847   814   .   
14.83847   838   .   
14.85847   834   .   
14.87847   833   .   
14.89847   845   .   
14.91847   870   .   
14.93847   833   .   
14.95847   829   .   
14.97847   813   .   
14.99847   890   .   
15.01847   899   .   
15.03847   880   .   
15.05847   841   .   
15.07847   839   .   
15.09846   815   .   
15.11847   838   .   
15.13847   835   .   
15.15847   816   .   
15.17847   839   .   
15.19847   863   .   
15.21847   866   .   
15.23847   845   .   
15.25847   825   .   
15.27847   879   .   
15.29847   847   .   
15.31847   871   .   
15.33847   879   .   
15.35847   902   .   
15.37847   889   .   
15.39847   863   .   
15.41847   840   .   
15.43847   858   .   
15.45847   860   .   
15.47847   890   .   
15.49847   880   .   
15.51847   896   .   
15.53847   921   .   
15.55847   889   .   
15.57847   844   .   
15.59846   856   .   
15.61847   888   .   
15.63847   877   .   
15.65847   882   .   
15.67847   899   .   
15.69847   861   .   
15.71847   867   .   
15.73847   863   .   
15.75847   907   .   
15.77847   909   .   
15.79847   905   .   
15.81847   914   .   
15.83847   907   .   
15.85847   901   .   
15.87847   930   .   
15.89847   932   .   
15.91847   947   .   
15.93847   899   .   
15.95847   921   .   
15.97847   906   .   
15.99847   958   .   
16.01847   983   .   
16.03847   1000   .   
16.05847   993   .   
16.07846   1009   .   
16.09846   991   .   
16.11847   1008   .   
16.13847   984   .   
16.15847   1022   .   
16.17846   1052   .   
16.19847   994   .   
16.21847   1048   .   
16.23847   1044   .   
16.25846   1052   .   
16.27847   1095   .   
16.29847   1152   .   
16.31847   1176   .   
16.33846   1175   .   
16.35847   1168   .   
16.37847   1215   .   
16.39847   1253   .   
16.41846   1323   .   
16.43847   1312   .   
16.45847   1326   .   
16.47847   1380   .   
16.49846   1447   .   
16.51847   1446   .   
16.53847   1469   .   
16.55847   1638   .   
16.57846   1681   .   
16.59846   1845   .   
16.61847   1874   .   
16.63847   2050   .   
16.65847   2204   .   
16.67846   2372   .   
16.69847   2502   .   
16.71847   2741   .   
16.73847   2928   .   
16.75846   3188   .   
16.77847   3440   .   
16.79847   3616   .   
16.81847   4017   .   
16.83846   4381   .   
16.85847   4619   .   
16.87847   4822   .   
16.89847   5103   .   
16.91846   5169   .   
16.93847   5129   .   
16.95847   4931   .   
16.97847   4617   .   
16.99846   4307   .   
17.01847   3810   .   
17.03847   3491   .   
17.05847   3121   .   
17.07846   2846   .   
17.09846   2458   .   
17.11847   2216   .   
17.13847   1992   .   
17.15846   1801   .   
17.17846   1659   .   
17.19847   1547   .   
17.21847   1509   .   
17.23847   1491   .   
17.25846   1391   .   
17.27847   1327   .   
17.29847   1297   .   
17.31847   1262   .   
17.33846   1226   .   
17.35847   1175   .   
17.37847   1192   .   
17.39847   1153   .   
17.41846   1085   .   
17.43847   1105   .   
17.45847   1118   .   
17.47847   1081   .   
17.49846   1056   .   
17.51847   1031   .   
17.53847   1015   .   
17.55847   1003   .   
17.57846   1023   .   
17.59846   1033   .   
17.61847   952   .   
17.63847   1009   .   
17.65846   1002   .   
17.67846   974   .   
17.69847   946   .   
17.71847   940   .   
17.73847   949   .   
17.75846   992   .   
17.77847   944   .   
17.79847   987   .   
17.81847   984   .   
17.83846   991   .   
17.85847   963   .   
17.87847   947   .   
17.89847   937   .   
17.91846   947   .   
17.93847   902   .   
17.95847   924   .   
17.97847   928   .   
17.99846   896   .   
18.01847   925   .   
18.03847   923   .   
18.05847   923   .   
18.07846   966   .   
18.09846   893   .   
18.11847   915   .   
18.13847   887   .   
18.15846   927   .   
18.17846   925   .   
18.19847   956   .   
18.21847   907   .   
18.23847   880   .   
18.25846   849   .   
18.27847   869   .   
18.29847   899   .   
18.31847   886   .   
18.33846   903   .   
18.35847   916   .   
18.37847   910   .   
18.39847   890   .   
18.41846   865   .   
18.43847   828   .   
18.45847   888   .   
18.47847   925   .   
18.49846   917   .   
18.51847   895   .   
18.53847   885   .   
18.55847   887   .   
18.57846   869   .   
18.59846   865   .   
18.61847   864   .   
18.63847   856   .   
18.65846   904   .   
18.67846   897   .   
18.69847   882   .   
18.71847   861   .   
18.73847   875   .   
18.75846   896   .   
18.77847   900   .   
18.79847   878   .   
18.81847   877   .   
18.83846   872   .   
18.85847   881   .   
18.87847   898   .   
18.89847   877   .   
18.91846   885   .   
18.93847   838   .   
18.95847   877   .   
18.97847   878   .   
18.99846   926   .   
19.01847   888   .   
19.03847   847   .   
19.05847   880   .   
19.07846   893   .   
19.09846   856   .   
19.11847   906   .   
19.13847   879   .   
19.15846   845   .   
19.17846   932   .   
19.19847   896   .   
19.21847   905   .   
19.23847   858   .   
19.25846   902   .   
19.27847   872   .   
19.29847   918   .   
19.31847   884   .   
19.33846   861   .   
19.35847   931   .   
19.37847   907   .   
19.39847   931   .   
19.41846   931   .   
19.43847   895   .   
19.45847   893   .   
19.47847   916   .   
19.49846   873   .   
19.51847   891   .   
19.53847   960   .   
19.55847   937   .   
19.57846   924   .   
19.59846   973   .   
19.61847   947   .   
19.63847   929   .   
19.65846   916   .   
19.67846   938   .   
19.69847   923   .   
19.71847   943   .   
19.73847   944   .   
19.75846   979   .   
19.77847   998   .   
19.79847   1032   .   
19.81847   1014   .   
19.83846   1035   .   
19.85847   998   .   
19.87847   1025   .   
19.89847   1073   .   
19.91846   1083   .   
19.93847   1115   .   
19.95847   1140   .   
19.97847   1220   .   
19.99846   1238   .   
20.01847   1307   .   
20.03847   1341   .   
20.05847   1425   .   
20.07846   1501   .   
20.09846   1648   .   
20.11847   1713   .   
20.13847   1787   .   
20.15846   1931   .   
20.17846   2001   .   
20.19847   2111   .   
20.21847   2178   .   
20.23846   2183   .   
20.25846   2216   .   
20.27847   2093   .   
20.29847   2021   .   
20.31847   1938   .   
20.33846   1866   .   
20.35847   1735   .   
20.37847   1624   .   
20.39847   1442   .   
20.41846   1327   .   
20.43847   1293   .   
20.45847   1225   .   
20.47847   1172   .   
20.49846   1117   .   
20.51847   1083   .   
20.53847   1067   .   
20.55847   1063   .   
20.57846   1070   .   
20.59846   1019   .   
20.61847   1000   .   
20.63847   978   .   
20.65846   988   .   
20.67846   949   .   
20.69847   915   .   
20.71847   952   .   
20.73846   910   .   
20.75846   928   .   
20.77847   911   .   
20.79847   924   .   
20.81847   913   .   
20.83846   902   .   
20.85847   871   .   
20.87847   899   .   
20.89847   890   .   
20.91846   868   .   
20.93847   886   .   
20.95847   871   .   
20.97847   865   .   
20.99846   856   .   
21.01847   867   .   
21.03847   861   .   
21.05847   837   .   
21.07846   879   .   
21.09846   870   .   
21.11847   830   .   
21.13847   843   .   
21.15846   868   .   
21.17846   884   .   
21.19847   833   .   
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94.67847   175   .   
94.69846   161   .   
94.71846   159   .   
94.73846   164   .   
94.75846   152   .   
94.77847   162   .   
94.79846   169   .   
94.81847   165   .   
94.83846   157   .   
94.85847   163   .   
94.87846   157   .   
94.89846   145   .   
94.91846   150   .   
94.93846   152   .   
94.95847   153   .   
94.97846   156   .   
94.99847   147   .   
95.01846   164   .   
95.03847   166   .   
95.05846   131   .   
95.07846   166   .   
95.09846   169   .   
95.11846   170   .   
95.13847   150   .   
95.15846   142   .   
95.17847   167   .   
95.19846   153   .   
95.21846   158   .   
95.23846   162   .   
95.25846   174   .   
95.27847   149   .   
95.29846   172   .   
95.31847   163   .   
95.33846   148   .   
95.35847   159   .   
95.37846   163   .   
95.39846   162   .   
95.41846   155   .   
95.43846   165   .   
95.45847   167   .   
95.47846   151   .   
95.49847   155   .   
95.51846   163   .   
95.53847   176   .   
95.55846   140   .   
95.57846   141   .   
95.59846   146   .   
95.61846   150   .   
95.63847   168   .   
95.65846   161   .   
95.67847   174   .   
95.69846   171   .   
95.71846   169   .   
95.73846   167   .   
95.75846   154   .   
95.77847   156   .   
95.79846   165   .   
95.81847   164   .   
95.83846   158   .   
95.85847   165   .   
95.87846   166   .   
95.89846   164   .   
95.91846   166   .   
95.93846   168   .   
95.95847   155   .   
95.97846   161   .   
95.99847   172   .   
96.01846   161   .   
96.03847   168   .   
96.05846   159   .   
96.07846   181   .   
96.09846   178   .   
96.11846   162   .   
96.13847   162   .   
96.15846   161   .   
96.17847   153   .   
96.19846   175   .   
96.21846   170   .   
96.23846   171   .   
96.25846   167   .   
96.27847   180   .   
96.29846   171   .   
96.31847   158   .   
96.33846   167   .   
96.35847   157   .   
96.37846   154   .   
96.39846   157   .   
96.41846   160   .   
96.43846   175   .   
96.45847   148   .   
96.47846   166   .   
96.49847   169   .   
96.51846   166   .   
96.53847   169   .   
96.55846   150   .   
96.57846   164   .   
96.59846   143   .   
96.61846   161   .   
96.63847   166   .   
96.65846   160   .   
96.67847   165   .   
96.69846   179   .   
96.71846   165   .   
96.73846   156   .   
96.75846   149   .   
96.77847   157   .   
96.79846   167   .   
96.81847   171   .   
96.83846   169   .   
96.85847   145   .   
96.87846   150   .   
96.89846   155   .   
96.91846   150   .   
96.93846   153   .   
96.95847   150   .   
96.97846   146   .   
96.99847   144   .   
97.01846   147   .   
97.03847   158   .   
97.05846   159   .   
97.07846   134   .   
97.09846   142   .   
97.11846   139   .   
97.13847   161   .   
97.15846   147   .   
97.17847   152   .   
97.19846   151   .   
97.21846   157   .   
97.23846   145   .   
97.25846   143   .   
97.27847   145   .   
97.29846   139   .   
97.31847   135   .   
97.33846   143   .   
97.35847   151   .   
97.37846   155   .   
97.39846   145   .   
97.41846   145   .   
97.43846   148   .   
97.45847   152   .   
97.47846   159   .   
97.49847   151   .   
97.51846   146   .   
97.53846   129   .   
97.55846   139   .   
97.57846   150   .   
97.59846   147   .   
97.61846   126   .   
97.63847   142   .   
97.65846   154   .   
97.67847   161   .   
97.69846   143   .   
97.71846   157   .   
97.73846   158   .   
97.75846   138   .   
97.77847   142   .   
97.79846   146   .   
97.81847   138   .   
97.83846   147   .   
97.85847   149   .   
97.87846   140   .   
97.89846   147   .   
97.91846   143   .   
97.93846   154   .   
97.95847   147   .   
97.97846   138   .   
97.99847   126   .   
98.01846   142   .   
98.03846   150   .   
98.05846   136   .   
98.07846   150   .   
98.09846   147   .   
98.11846   130   .   
98.13847   139   .   
98.15846   145   .   
98.17847   155   .   
98.19846   147   .   
98.21846   145   .   
98.23846   150   .   
98.25846   144   .   
98.27847   140   .   
98.29846   140   .   
98.31847   146   .   
98.33846   134   .   
98.35847   136   .   
98.37846   151   .   
98.39846   148   .   
98.41846   135   .   
98.43846   140   .   
98.45847   135   .   
98.47846   124   .   
98.49847   145   .   
98.51846   150   .   
98.53846   155   .   
98.55846   129   .   
98.57846   138   .   
98.59846   133   .   
98.61846   136   .   
98.63847   135   .   
98.65846   134   .   
98.67847   135   .   
98.69846   140   .   
98.71846   136   .   
98.73846   137   .   
98.75846   125   .   
98.77847   138   .   
98.79846   143   .   
98.81847   144   .   
98.83846   142   .   
98.85847   128   .   
98.87846   142   .   
98.89846   139   .   
98.91846   144   .   
98.93846   149   .   
98.95847   139   .   
98.97846   147   .   
98.99847   139   .   
99.01846   144   .   
99.03846   159   .   
99.05846   125   .   
99.07846   144   .   
99.09846   151   .   
99.11846   136   .   
99.13847   132   .   
99.15846   129   .   
99.17847   142   .   
99.19846   144   .   
99.21846   125   .   
99.23846   137   .   
99.25846   142   .   
99.27847   125   .   
99.29846   121   .   
99.31847   120   .   
99.33846   142   .   
99.35847   147   .   
99.37846   141   .   
99.39846   138   .   
99.41846   139   .   
99.43846   141   .   
99.45847   145   .   
99.47846   126   .   
99.49847   129   .   
99.51846   134   .   
99.53846   129   .   
99.55846   141   .   
99.57846   135   .   
99.59846   139   .   
99.61846   138   .   
99.63847   141   .   
99.65846   145   .   
99.67847   142   .   
99.69846   148   .   
99.71846   144   .   
99.73846   153   .   
99.75846   144   .   
99.77847   142   .   
99.79846   157   .   
99.81847   142   .   
99.83846   140   .   
99.85847   147   .   
99.87846   144   .   
99.89846   137   .   
99.91846   130   .   
99.93846   150   .   
99.95847   154   .   
99.97846   138   .   


data_DILIST

loop_
_icdd_PDF_comment_type
_icdd_PDF_comment
D2  'Rietveld'

#
# DILIST
#

loop_
      _refln_d_spacing
      _pd_peak_intensity
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _icdd_PDF_dilist_ied
5.2192 100.0   0 1 1 .
5.1458 0.4     1 0 1 .
4.3718 40.2    0 2 0 .
4.2056 2.4     2 0 0 .
3.7900 30.3    2 1 0 .
3.5318 29.1    2 0 1 .
3.2747 1.5     2 1 1 .
3.2526 11.0    0 0 2 .
3.0337 0.1     1 0 2 .
3.0309 0.4     2 2 0 .
2.8661 0.4     1 1 2 .
2.7473 14.6    2 2 1 .
2.6598 15.5    0 3 1 .
2.6096 5.5     0 2 2 .
2.5748 0.2     3 0 1 .
2.5729 0.6     2 0 2 .
2.5360 0.1     1 3 1 .
2.4699 0.8     3 1 1 .
2.4683 12.9    2 1 2 .
2.3955 12.3    2 3 0 .
2.2480 1.1     2 3 1 .
2.2186 0.1     3 2 1 .
2.2174 0.4     2 2 2 .
2.1859 6.3     0 4 0 .
2.1047 6.0     0 1 3 .
2.1028 4.6     4 0 0 .
2.0998 0.2     1 0 3 .
2.0637 0.1     3 1 2 .
2.0445 1.4     4 1 0 .
2.0119 0.1     1 4 1 .
2.0009 1.7     4 0 1 .
1.9504 8.9     4 1 1 .
1.9396 0.4     2 4 0 .
1.9296 0.1     3 3 1 .
1.9289 8.3     2 3 2 .
1.9273 6.3     2 0 3 .
1.8950 2.9     4 2 0 .
1.8928 0.1     1 2 3 .
1.8821 0.5     2 1 3 .
1.8587 9.7     2 4 1 .
1.8194 0.9     4 2 1 .
1.8143 3.2     0 4 2 .
1.7659 2.8     4 0 2 .
1.7635 5.2     2 2 3 .
1.7397 3.1     0 3 3 .
1.7310 0.8     4 1 2 .
1.7053 0.5     4 3 0 .
1.6888 1.5     0 5 1 .
1.6659 0.2     2 4 2 .
1.6496 3.6     4 3 1 .
1.6374 2.4     4 2 2 .
1.6263 1.0     0 0 4 .
1.6147 2.0     2 5 0 .
1.6076 0.2     2 3 3 .
1.5671 0.1     2 5 1 .
1.5243 1.0     0 2 4 .
1.5168 0.1     2 0 4 .
1.5154 1.0     4 4 0 .
1.5103 0.5     4 3 2 .
1.5096 0.2     4 0 3 .
1.4945 2.8     2 1 4 .
1.4876 1.4     4 1 3 .
1.4759 0.4     4 4 1 .
1.4573 0.5     0 6 0 .
1.4463 1.3     2 5 2 .
1.4456 1.9     2 4 3 .
1.4330 0.1     2 2 4 .
1.4269 0.1     4 2 3 .
1.4019 0.1     6 0 0 .
1.3842 0.3     6 1 0 .
1.3770 0.1     2 6 0 .
1.3737 1.6     4 4 2 .
1.3704 0.5     6 0 1 .
1.3612 0.8     0 5 3 .
1.3539 0.5     6 1 1 .
1.3471 1.5     2 6 1 .
1.3455 1.6     2 3 4 .
1.3445 0.1     4 5 0 .
1.3404 1.2     4 3 3 .
1.3349 0.1     6 2 0 .
1.3299 0.5     0 6 2 .
1.3167 0.8     4 5 1 .
1.3077 0.6     6 2 1 .
1.3048 1.0     0 4 4 .
1.2874 0.3     6 0 2 .
1.2869 0.4     0 1 5 .
1.2865 0.4     4 0 4 .
1.2737 0.7     6 1 2 .
1.2728 0.2     4 1 4 .
1.2633 0.3     6 3 0 .
1.2429 0.4     2 0 5 .
1.2426 0.1     4 5 2 .
1.2422 0.2     4 4 3 .
1.2402 0.3     6 3 1 .
1.2350 0.3     6 2 2 .
1.2341 0.5     4 2 4 .
1.2267 0.5     0 7 1 .
1.1978 0.3     4 6 0 .
1.1974 0.9     2 7 0 .
1.1956 0.8     2 2 5 .
1.1881 0.5     0 3 5 .
1.1800 0.2     6 4 0 .
1.1780 0.2     4 6 1 .
1.1776 0.7     6 3 2 .
1.1776 0.1     2 7 1 .
1.1773 0.3     6 0 3 .
1.1769 0.2     4 3 4 .
1.1667 0.4     6 1 3 .
1.1624 0.7     2 6 3 .
1.1611 0.7     6 4 1 .
1.1459 0.7     2 5 4 .
1.1427 0.7     4 5 3 .
1.1368 0.4     6 2 3 .
1.1240 0.5     4 6 2 .
1.1237 0.6     2 7 2 .
1.1093 0.2     6 4 2 .
1.1087 0.4     4 4 4 .
1.0976 0.3     4 1 5 .
1.0938 0.1     6 5 0 .
1.0930 0.1     0 8 0 .
1.0916 0.1     6 3 3 .
1.0853 0.2     0 6 4 .
1.0842 0.1     0 0 6 .
1.0824 0.2     0 7 3 .
1.0805 0.2     2 4 5 .
1.0787 0.1     6 5 1 .
1.0596 0.1     4 7 1 .
1.0541 0.1     6 1 4 .
1.0523 0.1     0 2 6 .
1.0485 0.1     4 6 3 .
1.0442 0.0     1 2 6 .
1.0441 0.3     2 8 1 .
1.0439 0.1     8 1 0 .
1.0438 0.1     0 5 5 .
1.0424 0.2     2 1 6 .
1.0379 0.1     8 0 1 .
1.0367 0.2     6 5 2 .
1.0365 0.2     6 4 3 .
1.0363 0.1     4 5 4 .
1.0360 0.2     0 8 2 .
1.0344 0.3     4 3 5 .
1.0318 0.1     6 2 4 .
1.0307 0.2     8 1 1 .
1.0223 0.1     8 2 0 .
1.0198 0.1     4 7 2 .
1.0103 0.1     6 6 0 .
1.0099 0.2     8 2 1 .



data_COORDINATES



# TRANSFORMATION MATRIX 
#
# COORDINATES
#

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_u_iso_or_equiv
      _atom_site_symmetry_multiplicity
U   U1   0.143   0.25   0.753   1.0   Uiso   0.05491   4   
O   O1   0.210   0.25   0.018   1.0   Uiso   0.05491   4   
O   O2   0.080   0.25   0.488   1.0   Uiso   0.05491   4   
O   O3   0.608   0.833   0.383   1.0   Uiso   0.05491   8   
O   O4   0.150   0.974   0.761   1.0   Uiso   0.05491   8   
H   H1   0.127   0.584   0.889   1.0   Uiso   0.05491   8   
H   H2   0.190   0.600   0.659   1.0   Uiso   0.05491   8