#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'Schoepite_Weck_et_al_2019        '
_cell_length_a                         14.38938
_cell_length_b                         16.87031
_cell_length_c                         14.72638
_cell_angle_alpha                      89.99841
_cell_angle_beta                       90.00080
_cell_angle_gamma                      89.99812
_symmetry_space_group_name_H-M   'P21CA'
_symmetry_Int_Tables_number      29
_symmetry_cell_setting           orthorhombic

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   U1         1.0     0.263554      0.510767      0.760097     Biso  1.000000 U
   U2         1.0     0.763562      0.489233      0.239902     Biso  1.000000 U
   U3         1.0     0.263561      0.489232      0.260105     Biso  1.000000 U
   U4         1.0     0.763554      0.510768      0.739902     Biso  1.000000 U
   U5         1.0     0.029750      0.375655      0.765091     Biso  1.000000 U
   U6         1.0     0.529759      0.624346      0.234895     Biso  1.000000 U
   U7         1.0     0.029759      0.624346      0.265111     Biso  1.000000 U
   U8         1.0     0.529750      0.375656      0.734903     Biso  1.000000 U
   U9         1.0     0.283354      0.742916      0.747325     Biso  1.000000 U
   U10        1.0     0.783357      0.257085      0.252675     Biso  1.000000 U
   U11        1.0     0.283357      0.257085      0.247329     Biso  1.000000 U
   U12        1.0     0.783354      0.742916      0.752673     Biso  1.000000 U
   U13        1.0     0.004429      0.612221      0.751270     Biso  1.000000 U
   U14        1.0     0.504434      0.387779      0.248718     Biso  1.000000 U
   U15        1.0     0.004435      0.387779      0.251287     Biso  1.000000 U
   U16        1.0     0.504428      0.612220      0.748728     Biso  1.000000 U
   U17        1.0     0.285633      0.009321      0.743749     Biso  1.000000 U
   U18        1.0     0.785636      0.990680      0.256248     Biso  1.000000 U
   U19        1.0     0.285636      0.990680      0.243751     Biso  1.000000 U
   U20        1.0     0.785633      0.009321      0.756248     Biso  1.000000 U
   U21        1.0     0.019970      0.876335      0.765347     Biso  1.000000 U
   U22        1.0     0.519974      0.123666      0.234652     Biso  1.000000 U
   U23        1.0     0.019974      0.123665      0.265351     Biso  1.000000 U
   U24        1.0     0.519970      0.876335      0.734649     Biso  1.000000 U
   U25        1.0     0.267978      0.242431      0.754542     Biso  1.000000 U
   U26        1.0     0.767985      0.757571      0.245459     Biso  1.000000 U
   U27        1.0     0.267985      0.757570      0.254544     Biso  1.000000 U
   U28        1.0     0.767978      0.242430      0.745454     Biso  1.000000 U
   U29        1.0     0.046373      0.111964      0.753198     Biso  1.000000 U
   U30        1.0     0.546377      0.888036      0.246800     Biso  1.000000 U
   U31        1.0     0.046377      0.888036      0.253201     Biso  1.000000 U
   U32        1.0     0.546373      0.111964      0.746798     Biso  1.000000 U
   O1         1.0     0.284251      0.492906      0.640987     Biso  1.000000 O
   O2         1.0     0.784247      0.507095      0.359012     Biso  1.000000 O
   O3         1.0     0.284246      0.507096      0.140988     Biso  1.000000 O
   O4         1.0     0.784249      0.492907      0.859015     Biso  1.000000 O
   O5         1.0     0.247038      0.520710      0.880773     Biso  1.000000 O
   O6         1.0     0.747062      0.479289      0.119222     Biso  1.000000 O
   O7         1.0     0.247062      0.479288      0.380778     Biso  1.000000 O
   O8         1.0     0.747041      0.520711      0.619228     Biso  1.000000 O
   O9         1.0     0.024892      0.342924      0.647864     Biso  1.000000 O
   O10        1.0     0.524898      0.657076      0.352123     Biso  1.000000 O
   O11        1.0     0.024899      0.657078      0.147877     Biso  1.000000 O
   O12        1.0     0.524892      0.342921      0.852136     Biso  1.000000 O
   O13        1.0     0.032473      0.408689      0.881629     Biso  1.000000 O
   O14        1.0     0.532483      0.591311      0.118355     Biso  1.000000 O
   O15        1.0     0.032481      0.591311      0.381644     Biso  1.000000 O
   O16        1.0     0.532474      0.408691      0.618372     Biso  1.000000 O
   O17        1.0     0.243888      0.732574      0.630103     Biso  1.000000 O
   O18        1.0     0.743884      0.267424      0.369893     Biso  1.000000 O
   O19        1.0     0.243885      0.267428      0.130109     Biso  1.000000 O
   O20        1.0     0.743889      0.732571      0.869895     Biso  1.000000 O
   O21        1.0     0.328264      0.755703      0.861360     Biso  1.000000 O
   O22        1.0     0.828270      0.244301      0.138639     Biso  1.000000 O
   O23        1.0     0.328268      0.244297      0.361362     Biso  1.000000 O
   O24        1.0     0.828265      0.755705      0.638639     Biso  1.000000 O
   O25        1.0     0.015313      0.641478      0.632516     Biso  1.000000 O
   O26        1.0     0.515322      0.358524      0.367471     Biso  1.000000 O
   O27        1.0     0.015325      0.358525      0.132530     Biso  1.000000 O
   O28        1.0     0.515312      0.641477      0.867485     Biso  1.000000 O
   O29        1.0     0.997911      0.581407      0.869654     Biso  1.000000 O
   O30        1.0     0.497917      0.418594      0.130332     Biso  1.000000 O
   O31        1.0     0.997915      0.418591      0.369670     Biso  1.000000 O
   O32        1.0     0.497911      0.581408      0.630345     Biso  1.000000 O
   O33        1.0     0.302849      0.020484      0.623321     Biso  1.000000 O
   O34        1.0     0.802852      0.979516      0.376679     Biso  1.000000 O
   O35        1.0     0.302854      0.979518      0.123321     Biso  1.000000 O
   O36        1.0     0.802850      0.020484      0.876678     Biso  1.000000 O
   O37        1.0     0.264616      0.989054      0.862222     Biso  1.000000 O
   O38        1.0     0.764618      0.010947      0.137778     Biso  1.000000 O
   O39        1.0     0.264617      0.010946      0.362222     Biso  1.000000 O
   O40        1.0     0.764615      0.989054      0.637777     Biso  1.000000 O
   O41        1.0     0.016673      0.910018      0.882132     Biso  1.000000 O
   O42        1.0     0.516679      0.089982      0.117867     Biso  1.000000 O
   O43        1.0     0.016678      0.089980      0.382132     Biso  1.000000 O
   O44        1.0     0.516675      0.910020      0.617868     Biso  1.000000 O
   O45        1.0     0.025191      0.842515      0.648754     Biso  1.000000 O
   O46        1.0     0.525192      0.157486      0.351246     Biso  1.000000 O
   O47        1.0     0.025193      0.157489      0.148755     Biso  1.000000 O
   O48        1.0     0.525189      0.842513      0.851245     Biso  1.000000 O
   O49        1.0     0.222508      0.252422      0.640331     Biso  1.000000 O
   O50        1.0     0.722511      0.747579      0.359669     Biso  1.000000 O
   O51        1.0     0.222510      0.747580      0.140333     Biso  1.000000 O
   O52        1.0     0.722507      0.252418      0.859667     Biso  1.000000 O
   O53        1.0     0.309542      0.234096      0.871234     Biso  1.000000 O
   O54        1.0     0.809551      0.765905      0.128769     Biso  1.000000 O
   O55        1.0     0.309552      0.765902      0.371233     Biso  1.000000 O
   O56        1.0     0.809542      0.234099      0.628764     Biso  1.000000 O
   O57        1.0     0.050075      0.080973      0.871509     Biso  1.000000 O
   O58        1.0     0.550079      0.919028      0.128489     Biso  1.000000 O
   O59        1.0     0.050079      0.919027      0.371511     Biso  1.000000 O
   O60        1.0     0.550077      0.080974      0.628488     Biso  1.000000 O
   O61        1.0     0.037861      0.141138      0.634215     Biso  1.000000 O
   O62        1.0     0.537863      0.858861      0.365783     Biso  1.000000 O
   O63        1.0     0.037864      0.858862      0.134217     Biso  1.000000 O
   O64        1.0     0.537859      0.141137      0.865783     Biso  1.000000 O
   O65        1.0     0.850169      0.623089      0.751095     Biso  1.000000 O
   O66        1.0     0.350176      0.376910      0.248899     Biso  1.000000 O
   O67        1.0     0.850176      0.376910      0.251104     Biso  1.000000 O
   O68        1.0     0.350169      0.623089      0.748904     Biso  1.000000 O
   O69        1.0     0.201288      0.122136      0.756295     Biso  1.000000 O
   O70        1.0     0.701293      0.877864      0.243704     Biso  1.000000 O
   O71        1.0     0.201293      0.877864      0.256297     Biso  1.000000 O
   O72        1.0     0.701288      0.122137      0.743702     Biso  1.000000 O
   O73        1.0     0.341599      0.874507      0.706684     Biso  1.000000 O
   O74        1.0     0.841603      0.125493      0.293316     Biso  1.000000 O
   O75        1.0     0.341603      0.125495      0.206684     Biso  1.000000 O
   O76        1.0     0.841599      0.874506      0.793316     Biso  1.000000 O
   O77        1.0     0.421420      0.479439      0.792960     Biso  1.000000 O
   O78        1.0     0.921429      0.520561      0.207050     Biso  1.000000 O
   O79        1.0     0.421429      0.520559      0.292951     Biso  1.000000 O
   O80        1.0     0.921421      0.479441      0.707041     Biso  1.000000 O
   O81        1.0     0.163469      0.646101      0.785070     Biso  1.000000 O
   O82        1.0     0.663478      0.353901      0.214922     Biso  1.000000 O
   O83        1.0     0.163479      0.353902      0.285081     Biso  1.000000 O
   O84        1.0     0.663471      0.646100      0.714930     Biso  1.000000 O
   O85        1.0     0.160629      0.823339      0.803338     Biso  1.000000 O
   O86        1.0     0.660633      0.176662      0.196663     Biso  1.000000 O
   O87        1.0     0.160632      0.176661      0.303337     Biso  1.000000 O
   O88        1.0     0.660629      0.823339      0.696661     Biso  1.000000 O
   O89        1.0     0.965075      0.744881      0.803933     Biso  1.000000 O
   O90        1.0     0.465080      0.255118      0.196062     Biso  1.000000 O
   O91        1.0     0.965081      0.255117      0.303939     Biso  1.000000 O
   O92        1.0     0.465076      0.744882      0.696065     Biso  1.000000 O
   O93        1.0     0.104708      0.498397      0.714114     Biso  1.000000 O
   O94        1.0     0.604714      0.501605      0.285871     Biso  1.000000 O
   O95        1.0     0.104714      0.501607      0.214132     Biso  1.000000 O
   O96        1.0     0.604707      0.498395      0.785888     Biso  1.000000 O
   O97        1.0     0.208491      0.374841      0.794461     Biso  1.000000 O
   O98        1.0     0.708501      0.625161      0.205534     Biso  1.000000 O
   O99        1.0     0.208500      0.625160      0.294467     Biso  1.000000 O
   O100       1.0     0.708491      0.374842      0.705539     Biso  1.000000 O
   O101       1.0     0.128038      0.979249      0.709286     Biso  1.000000 O
   O102       1.0     0.628041      0.020751      0.290714     Biso  1.000000 O
   O103       1.0     0.128041      0.020752      0.209285     Biso  1.000000 O
   O104       1.0     0.628039      0.979248      0.790713     Biso  1.000000 O
   O105       1.0     0.387658      0.146803      0.715131     Biso  1.000000 O
   O106       1.0     0.887663      0.853196      0.284869     Biso  1.000000 O
   O107       1.0     0.387664      0.853195      0.215131     Biso  1.000000 O
   O108       1.0     0.887659      0.146804      0.784866     Biso  1.000000 O
   O109       1.0     0.388448      0.323871      0.697952     Biso  1.000000 O
   O110       1.0     0.888453      0.676127      0.302057     Biso  1.000000 O
   O111       1.0     0.388453      0.676126      0.197944     Biso  1.000000 O
   O112       1.0     0.888447      0.323871      0.802048     Biso  1.000000 O
   O113       1.0     0.085045      0.244711      0.804656     Biso  1.000000 O
   O114       1.0     0.585052      0.755290      0.195339     Biso  1.000000 O
   O115       1.0     0.085051      0.755289      0.304662     Biso  1.000000 O
   O116       1.0     0.585045      0.244712      0.695342     Biso  1.000000 O
   O117       1.0     0.445262      0.998583      0.788556     Biso  1.000000 O
   O118       1.0     0.945266      0.001416      0.211442     Biso  1.000000 O
   O119       1.0     0.445265      0.001415      0.288556     Biso  1.000000 O
   O120       1.0     0.945262      0.998584      0.711442     Biso  1.000000 O
   O121       1.0     0.309117      0.883031      0.521377     Biso  1.000000 O
   O122       1.0     0.809115      0.116969      0.478621     Biso  1.000000 O
   O123       1.0     0.309117      0.116969      0.021379     Biso  1.000000 O
   O124       1.0     0.809116      0.883032      0.978621     Biso  1.000000 O
   O125       1.0     0.405431      0.520548      0.481675     Biso  1.000000 O
   O126       1.0     0.905386      0.479427      0.518337     Biso  1.000000 O
   O127       1.0     0.405379      0.479422      0.981662     Biso  1.000000 O
   O128       1.0     0.905440      0.520539      0.018325     Biso  1.000000 O
   O129       1.0     0.167239      0.352091      0.467408     Biso  1.000000 O
   O130       1.0     0.667233      0.647913      0.532600     Biso  1.000000 O
   O131       1.0     0.167233      0.647914      0.967400     Biso  1.000000 O
   O132       1.0     0.667239      0.352092      0.032595     Biso  1.000000 O
   O133       1.0     0.201174      0.136626      0.483038     Biso  1.000000 O
   O134       1.0     0.701174      0.863373      0.516962     Biso  1.000000 O
   O135       1.0     0.201174      0.863376      0.983036     Biso  1.000000 O
   O136       1.0     0.701177      0.136628      0.016963     Biso  1.000000 O
   O137       1.0     0.505527      0.745203      0.511349     Biso  1.000000 O
   O138       1.0     0.005530      0.254795      0.488649     Biso  1.000000 O
   O139       1.0     0.505532      0.254794      0.011353     Biso  1.000000 O
   O140       1.0     0.005525      0.745204      0.988650     Biso  1.000000 O
   O141       1.0     0.113548      0.498450      0.537629     Biso  1.000000 O
   O142       1.0     0.613529      0.501564      0.462352     Biso  1.000000 O
   O143       1.0     0.113527      0.501566      0.037652     Biso  1.000000 O
   O144       1.0     0.613548      0.498453      0.962376     Biso  1.000000 O
   O145       1.0     0.236584      0.613452      0.483706     Biso  1.000000 O
   O146       1.0     0.736546      0.386549      0.516298     Biso  1.000000 O
   O147       1.0     0.236537      0.386548      0.983702     Biso  1.000000 O
   O148       1.0     0.736591      0.613451      0.016295     Biso  1.000000 O
   O149       1.0     0.148261      0.974124      0.526182     Biso  1.000000 O
   O150       1.0     0.648260      0.025875      0.473818     Biso  1.000000 O
   O151       1.0     0.148262      0.025878      0.026183     Biso  1.000000 O
   O152       1.0     0.648260      0.974126      0.973817     Biso  1.000000 O
   O153       1.0     0.384540      0.142105      0.530408     Biso  1.000000 O
   O154       1.0     0.884540      0.857895      0.469593     Biso  1.000000 O
   O155       1.0     0.384540      0.857894      0.030407     Biso  1.000000 O
   O156       1.0     0.884540      0.142105      0.969589     Biso  1.000000 O
   O157       1.0     0.349401      0.362168      0.520860     Biso  1.000000 O
   O158       1.0     0.849395      0.637824      0.479142     Biso  1.000000 O
   O159       1.0     0.349396      0.637821      0.020860     Biso  1.000000 O
   O160       1.0     0.849398      0.362166      0.979138     Biso  1.000000 O
   O161       1.0     0.046004      0.754628      0.488079     Biso  1.000000 O
   O162       1.0     0.546000      0.245376      0.511920     Biso  1.000000 O
   O163       1.0     0.045997      0.245379      0.988078     Biso  1.000000 O
   O164       1.0     0.546007      0.754626      0.011922     Biso  1.000000 O
   O165       1.0     0.434641      0.996623      0.467351     Biso  1.000000 O
   O166       1.0     0.934641      0.003378      0.532647     Biso  1.000000 O
   O167       1.0     0.434640      0.003379      0.967351     Biso  1.000000 O
   O168       1.0     0.934643      0.996620      0.032646     Biso  1.000000 O
   H1         1.0     0.335347      0.875162      0.638656     Biso  1.000000 H
   H2         1.0     0.835349      0.124838      0.361343     Biso  1.000000 H
   H3         1.0     0.335349      0.124842      0.138657     Biso  1.000000 H
   H4         1.0     0.835346      0.875159      0.861343     Biso  1.000000 H
   H5         1.0     0.424157      0.476095      0.860654     Biso  1.000000 H
   H6         1.0     0.924175      0.523900      0.139359     Biso  1.000000 H
   H7         1.0     0.424174      0.523899      0.360644     Biso  1.000000 H
   H8         1.0     0.924158      0.476099      0.639346     Biso  1.000000 H
   H9         1.0     0.165119      0.644572      0.854090     Biso  1.000000 H
   H10        1.0     0.665130      0.355430      0.145902     Biso  1.000000 H
   H11        1.0     0.165131      0.355429      0.354102     Biso  1.000000 H
   H12        1.0     0.665121      0.644572      0.645909     Biso  1.000000 H
   H13        1.0     0.175158      0.836497      0.868166     Biso  1.000000 H
   H14        1.0     0.675162      0.163506      0.131834     Biso  1.000000 H
   H15        1.0     0.175160      0.163503      0.368168     Biso  1.000000 H
   H16        1.0     0.675157      0.836496      0.631832     Biso  1.000000 H
   H17        1.0     0.969410      0.742526      0.871634     Biso  1.000000 H
   H18        1.0     0.469416      0.257472      0.128362     Biso  1.000000 H
   H19        1.0     0.969417      0.257467      0.371641     Biso  1.000000 H
   H20        1.0     0.469412      0.742529      0.628365     Biso  1.000000 H
   H21        1.0     0.107703      0.497346      0.644272     Biso  1.000000 H
   H22        1.0     0.607709      0.502660      0.355715     Biso  1.000000 H
   H23        1.0     0.107710      0.502664      0.144289     Biso  1.000000 H
   H24        1.0     0.607702      0.497344      0.855728     Biso  1.000000 H
   H25        1.0     0.212974      0.375665      0.862259     Biso  1.000000 H
   H26        1.0     0.712995      0.624338      0.137738     Biso  1.000000 H
   H27        1.0     0.212993      0.624335      0.362265     Biso  1.000000 H
   H28        1.0     0.712976      0.375669      0.637742     Biso  1.000000 H
   H29        1.0     0.126188      0.975655      0.640826     Biso  1.000000 H
   H30        1.0     0.626190      0.024345      0.359174     Biso  1.000000 H
   H31        1.0     0.126190      0.024348      0.140826     Biso  1.000000 H
   H32        1.0     0.626187      0.975653      0.859172     Biso  1.000000 H
   H33        1.0     0.384892      0.143687      0.646585     Biso  1.000000 H
   H34        1.0     0.884896      0.856313      0.353415     Biso  1.000000 H
   H35        1.0     0.384898      0.856313      0.146585     Biso  1.000000 H
   H36        1.0     0.884893      0.143686      0.853411     Biso  1.000000 H
   H37        1.0     0.373839      0.336462      0.632529     Biso  1.000000 H
   H38        1.0     0.873838      0.663534      0.367478     Biso  1.000000 H
   H39        1.0     0.373837      0.663534      0.132524     Biso  1.000000 H
   H40        1.0     0.873836      0.336460      0.867469     Biso  1.000000 H
   H41        1.0     0.080038      0.242782      0.872490     Biso  1.000000 H
   H42        1.0     0.580046      0.757221      0.127505     Biso  1.000000 H
   H43        1.0     0.080043      0.757218      0.372497     Biso  1.000000 H
   H44        1.0     0.580037      0.242786      0.627507     Biso  1.000000 H
   H45        1.0     0.445147      0.998748      0.857815     Biso  1.000000 H
   H46        1.0     0.945150      0.001251      0.142183     Biso  1.000000 H
   H47        1.0     0.445149      0.001249      0.357816     Biso  1.000000 H
   H48        1.0     0.945147      0.998751      0.642182     Biso  1.000000 H
   H49        1.0     0.851618      0.075740      0.503698     Biso  1.000000 H
   H50        1.0     0.351619      0.924260      0.496301     Biso  1.000000 H
   H51        1.0     0.851618      0.924259      0.003696     Biso  1.000000 H
   H52        1.0     0.351618      0.075743      0.996304     Biso  1.000000 H
   H53        1.0     0.380008      0.467957      0.499493     Biso  1.000000 H
   H54        1.0     0.879978      0.532022      0.500514     Biso  1.000000 H
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   H144       1.0     0.982338      0.974882      0.992376     Biso  1.000000 H
