# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Becquerelite_Colmenero_et_al_2018
_database_code_depnum_ccdc_archive 'CCDC 1844447'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-27
_audit_creation_method           'Materials Studio'
_chemical_formula_sum            Ca[H2O]8O4[OH]6[UO2]6
_chemical_name_mineral           becquerelite
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
_cell_length_a                   13.925288
_cell_length_b                   14.960429
_cell_length_c                   12.350666
_cell_angle_alpha                89.999746
_cell_angle_beta                 89.999352
_cell_angle_gamma                89.999079
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U1 U 0.093237 0.247717 0.565924 1.00
U2 U 0.130626 0.237556 0.876961 1.00
U3 U 0.095591 0.246687 0.184535 1.00
U4 U 0.346771 0.287633 0.691036 1.00
U5 U 0.348991 0.289163 0.060409 1.00
U6 U 0.372050 0.285909 0.376894 1.00
U7 U 0.906766 0.752274 0.065966 1.00
U8 U 0.869370 0.762445 0.377003 1.00
U9 U 0.904416 0.753308 0.684575 1.00
U10 U 0.653230 0.712371 0.191073 1.00
U11 U 0.651007 0.710839 0.560447 1.00
U12 U 0.627948 0.714092 0.876938 1.00
U13 U 0.593263 0.253033 0.565836 1.00
U14 U 0.630573 0.263355 0.876849 1.00
U15 U 0.595627 0.253938 0.184436 1.00
U16 U 0.846772 0.212954 0.691013 1.00
U17 U 0.848984 0.211479 0.060158 1.00
U18 U 0.872015 0.214974 0.376858 1.00
U19 U 0.406730 0.746968 0.065875 1.00
U20 U 0.369423 0.736651 0.376894 1.00
U21 U 0.404367 0.746079 0.684481 1.00
U22 U 0.153231 0.787043 0.191055 1.00
U23 U 0.151018 0.788523 0.560192 1.00
U24 U 0.127993 0.785023 0.876901 1.00
Ca1 Ca 0.451409 0.033385 0.072504 1.00
Ca2 Ca 0.548599 0.966626 0.572507 1.00
Ca3 Ca 0.951653 0.466826 0.072580 1.00
Ca4 Ca 0.048362 0.533170 0.572568 1.00
O1 O 0.130808 0.133839 0.536500 1.00
O2 O 0.322152 0.622886 0.372457 1.00
O3 O 0.133383 0.134785 0.216196 1.00
O4 O 0.351230 0.166446 0.389221 1.00
O5 O 0.133225 0.669965 0.209925 1.00
O6 O 0.375169 0.170882 0.036056 1.00
O7 O 0.060595 0.366183 0.576759 1.00
O8 O 0.080622 0.348211 0.889685 1.00
O9 O 0.060415 0.362665 0.158519 1.00
O10 O 0.331625 0.408054 0.071837 1.00
O11 O 0.329091 0.407261 0.675812 1.00
O12 O 0.386316 0.407732 0.376603 1.00
O13 O 0.188652 0.261239 0.708288 1.00
O14 O 0.438678 0.285778 0.540720 1.00
O15 O 0.193884 0.253791 0.043454 1.00
O16 O 0.437426 0.281993 0.210950 1.00
O17 O 0.011375 0.193063 0.745378 1.00
O18 O 0.013437 0.186623 0.008845 1.00
O19 O 0.051805 0.271003 0.374134 1.00
O20 O 0.196721 0.813946 0.376279 1.00
O21 O 0.243527 0.306741 0.500507 1.00
O22 O 0.245006 0.307696 0.248435 1.00
O23 O 0.018868 0.010619 0.034322 1.00
O24 O -0.002629 0.021390 0.759133 1.00
O25 O 0.067262 0.476048 0.385279 1.00
O26 O 0.118070 0.516151 0.034414 1.00
O27 O 0.222766 -0.001763 0.363655 1.00
O28 O 0.207688 0.492540 0.246322 1.00
O29 O 0.277461 -0.003284 0.033683 1.00
O30 O 0.402060 0.018815 0.249392 1.00
O31 O 0.869209 0.866162 0.036535 1.00
O32 O 0.677857 0.377123 0.872402 1.00
O33 O 0.866639 0.865207 0.716243 1.00
O34 O 0.648765 0.833550 0.889256 1.00
O35 O 0.866777 0.330038 0.709873 1.00
O36 O 0.624826 0.829113 0.536079 1.00
O37 O 0.939406 0.633797 0.076792 1.00
O38 O 0.919362 0.651781 0.389715 1.00
O39 O 0.939591 0.637340 0.658552 1.00
O40 O 0.668351 0.591951 0.571885 1.00
O41 O 0.670907 0.592743 0.175853 1.00
O42 O 0.613672 0.592277 0.876640 1.00
O43 O 0.811344 0.738769 0.208333 1.00
O44 O 0.561319 0.714224 0.040757 1.00
O45 O 0.806114 0.746209 0.543506 1.00
O46 O 0.562575 0.718019 0.710993 1.00
O47 O 0.988626 0.806941 0.245412 1.00
O48 O 0.986563 0.813376 0.508892 1.00
O49 O 0.948203 0.728986 0.874175 1.00
O50 O 0.803275 0.186063 0.876235 1.00
O51 O 0.756458 0.693256 0.000569 1.00
O52 O 0.754998 0.692299 0.748490 1.00
O53 O 0.981127 0.989388 0.534295 1.00
O54 O 1.002650 0.978619 0.259153 1.00
O55 O 0.932733 0.523927 0.885291 1.00
O56 O 0.881929 0.483838 0.534409 1.00
O57 O 0.777230 1.001771 0.863641 1.00
O58 O 0.792316 0.507442 0.746332 1.00
O59 O 0.722532 1.003295 0.533649 1.00
O60 O 0.597941 0.981202 0.749392 1.00
O61 O 0.630735 0.366956 0.536243 1.00
O62 O 0.822031 0.876132 0.372509 1.00
O63 O 0.633567 0.365793 0.216142 1.00
O64 O 0.850943 0.334381 0.389528 1.00
O65 O 0.633441 0.829516 0.209680 1.00
O66 O 0.875304 0.329673 0.035408 1.00
O67 O 0.560702 0.134555 0.576779 1.00
O68 O 0.580695 0.152633 0.889461 1.00
O69 O 0.560302 0.138001 0.158245 1.00
O70 O 0.831487 0.092570 0.071698 1.00
O71 O 0.828996 0.093316 0.675691 1.00
O72 O 0.886514 0.093190 0.376342 1.00
O73 O 0.688704 0.239830 0.708209 1.00
O74 O 0.938661 0.215043 0.540737 1.00
O75 O 0.693946 0.247103 0.043320 1.00
O76 O 0.937240 0.219230 0.210792 1.00
O77 O 0.511308 0.307627 0.745377 1.00
O78 O 0.513386 0.313961 0.008822 1.00
O79 O 0.551928 0.229699 0.374131 1.00
O80 O 0.696648 0.685404 0.376431 1.00
O81 O 0.743589 0.193999 0.500545 1.00
O82 O 0.744909 0.192988 0.248435 1.00
O83 O 0.518690 0.489496 0.034503 1.00
O84 O 0.497177 0.478927 0.759187 1.00
O85 O 0.567350 0.024035 0.385314 1.00
O86 O 0.617958 0.983887 0.034112 1.00
O87 O 0.722774 0.501536 0.363773 1.00
O88 O 0.707704 0.007462 0.246192 1.00
O89 O 0.777526 0.503205 0.033629 1.00
O90 O 0.901908 0.481288 0.249402 1.00
O91 O 0.369280 0.633041 0.036291 1.00
O92 O 0.177977 0.123873 0.872461 1.00
O93 O 0.366437 0.634229 0.716173 1.00
O94 O 0.149058 0.665617 0.889545 1.00
O95 O 0.366552 0.170489 0.709646 1.00
O96 O 0.124708 0.670335 0.535440 1.00
O97 O 0.439283 0.865443 0.076813 1.00
O98 O 0.419295 0.847372 0.389489 1.00
O99 O 0.439695 0.862001 0.658287 1.00
O100 O 0.168495 0.907425 0.571733 1.00
O101 O 0.171007 0.906675 0.175728 1.00
O102 O 0.113482 0.906798 0.876395 1.00
O103 O 0.311293 0.760169 0.208261 1.00
O104 O 0.061341 0.784940 0.040778 1.00
O105 O 0.306056 0.752916 0.543370 1.00
O106 O 0.062764 0.780767 0.710832 1.00
O107 O 0.488688 0.692374 0.245411 1.00
O108 O 0.486611 0.686039 0.508870 1.00
O109 O 0.448071 0.770313 0.874178 1.00
O110 O 0.303358 0.314589 0.876387 1.00
O111 O 0.256400 0.805996 0.000608 1.00
O112 O 0.255096 0.807035 0.748493 1.00
O123 O 0.481315 0.510496 0.534489 1.00
O114 O 0.502830 0.521075 0.259201 1.00
O115 O 0.432634 0.975984 0.885321 1.00
O116 O 0.382052 0.016132 0.534106 1.00
O117 O 0.277230 0.498450 0.863754 1.00
O118 O 0.292293 0.992565 0.746195 1.00
O119 O 0.222459 0.496786 0.533610 1.00
O120 O 0.098090 0.518677 0.749405 1.00
H1 H 0.014901 0.124725 0.748752 1.00
H2 H 0.019537 0.119549 0.013398 1.00
H3 H 0.028542 0.332237 0.368758 1.00
H4 H 0.208456 0.879779 0.375849 1.00
H5 H 0.237052 0.372235 0.505887 1.00
H6 H 0.237929 0.373699 0.243557 1.00
H7 H -0.045305 -0.014939 0.028641 1.00
H8 H 0.058487 -0.025896 -0.014351 1.00
H9 H 0.046790 -0.018295 0.788369 1.00
H10 H -0.019032 -0.000241 0.686492 1.00
H11 H 0.100437 0.426409 0.419692 1.00
H12 H 0.115682 0.494263 0.328414 1.00
H13 H 0.146774 0.468263 -0.007875 1.00
H14 H 0.128617 0.570998 -0.007803 1.00
H15 H 0.206870 0.037320 0.424117 1.00
H16 H 0.175000 0.012961 0.308499 1.00
H17 H 0.252729 0.538203 0.271455 1.00
H18 H 0.186137 0.511298 0.174104 1.00
H19 H 0.244992 0.040811 -0.011755 1.00
H20 H 0.233227 -0.017514 0.093724 1.00
H21 H 0.451496 0.021322 0.305518 1.00
H22 H 0.340134 0.016545 0.287105 1.00
H23 H 0.985108 0.875278 0.248784 1.00
H24 H 0.980463 0.880451 0.513427 1.00
H25 H 0.971479 0.667757 0.868800 1.00
H26 H 0.791548 0.120228 0.875807 1.00
H27 H 0.762938 0.627762 0.005940 1.00
H28 H 0.762075 0.626299 0.743603 1.00
H29 H 1.045299 1.014945 0.528606 1.00
H30 H 0.941509 1.025898 0.485617 1.00
H31 H 0.953218 1.018304 0.288369 1.00
H32 H 1.019059 1.000247 0.186512 1.00
H33 H 0.899559 0.573576 0.919688 1.00
H34 H 0.884315 0.505707 0.828425 1.00
H35 H 0.853235 0.531722 0.492105 1.00
H36 H 0.871382 0.428987 0.492199 1.00
H37 H 0.793109 0.962708 0.924127 1.00
H38 H 0.824980 0.986996 0.808486 1.00
H39 H 0.747283 0.461770 0.771464 1.00
H40 H 0.813860 0.488696 0.674107 1.00
H41 H 0.755005 0.959199 0.488210 1.00
H42 H 0.766766 1.017527 0.593692 1.00
H43 H 0.548502 0.978678 0.805513 1.00
H44 H 0.659867 0.983470 0.787107 1.00
H45 H 0.514656 0.376032 0.748813 1.00
H46 H 0.519321 0.381090 0.013480 1.00
H47 H 0.528366 0.168566 0.368863 1.00
H48 H 0.708293 0.619536 0.376006 1.00
H49 H 0.737103 0.128530 0.505926 1.00
H50 H 0.737938 0.127007 0.243503 1.00
H51 H 0.454635 0.515336 0.028749 1.00
H52 H 0.558541 0.525716 -0.014269 1.00
H53 H 0.546774 0.518396 0.788505 1.00
H54 H 0.480882 0.500589 0.686525 1.00
H55 H 0.600429 0.073872 0.419426 1.00
H56 H 0.615749 0.005754 0.328447 1.00
H57 H 0.646763 1.031664 -0.008283 1.00
H58 H 0.628547 0.928943 -0.007877 1.00
H59 H 0.706958 0.462387 0.424203 1.00
H60 H 0.675140 0.486656 0.308535 1.00
H61 H 0.752670 -0.038309 0.271166 1.00
H62 H 0.686168 -0.011188 0.173934 1.00
H63 H 0.745140 0.459186 -0.012007 1.00
H64 H 0.733296 0.517120 0.093771 1.00
H65 H 0.951361 0.478993 0.305506 1.00
H66 H 0.840027 0.483550 0.287206 1.00
H67 H 0.485340 0.623972 0.248845 1.00
H68 H 0.480673 0.618911 0.513515 1.00
H69 H 0.471640 0.831444 0.868920 1.00
H70 H 0.291717 0.380458 0.875967 1.00
H71 H 0.262894 0.871464 0.005984 1.00
H72 H 0.262064 0.873014 0.743547 1.00
H73 H 0.545370 0.484659 0.528730 1.00
H74 H 0.441468 0.474279 0.485710 1.00
H75 H 0.453221 0.481606 0.288493 1.00
H76 H 0.519137 0.499421 0.186539 1.00
H77 H 0.399537 0.926147 0.919411 1.00
H78 H 0.384247 0.994279 0.828450 1.00
H79 H 0.353249 -0.031645 0.491708 1.00
H80 H 0.371470 0.071073 0.492107 1.00
H81 H 0.293041 0.537576 0.924208 1.00
H82 H 0.324866 0.513349 0.808524 1.00
H83 H 0.247340 1.038345 0.771178 1.00
H84 H 0.313824 1.011215 0.673935 1.00
H85 H 0.254842 0.540814 0.487982 1.00
H86 H 0.266693 0.482859 0.593746 1.00
H87 H 0.048637 0.520980 0.805512 1.00
H88 H 0.159971 0.516424 0.787208 1.00
_chemical_name_systematic        Becquerelite
