
data_FAP0001_dry
_database_code_depnum_ccdc_archive 'CCDC 1942347'
#==============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic      2019-04-04
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted     2019-07-22
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code      DQ5039SUP1
_journal_coeditor_notes
; ?
;
_journal_paper_category      FA
_journal_techeditor_code      B191041
_iucr_compatibility_tag          ACTA95
_journal_techeditor_notes  
;
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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

       
_chemical_name_common                  'CIF file'
_cell_length_a                         9.375000 
_cell_length_b                         9.375000 
_cell_length_c                         6.887000 
_cell_angle_alpha                      90.000000 
_cell_angle_beta                       90.000000 
_cell_angle_gamma                      120.000000 
_space_group_name_H-M_alt              'P 1' 
_space_group_IT_number                 1 
       
loop_ 
_space_group_symop_operation_xyz 
   'x, y, z' 
       
loop_ 
   _atom_site_label 
   _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 
 F     0.00000    0.00000     3.22000     Biso  1.00000  F 
Ca     0.33333    0.66667     3.02792     Biso  1.00000 Ca 
Ca     0.66667    0.33334     2.99568     Biso  1.00000 Ca 
 F     0.00000    0.00000     2.74550     Biso  1.00000  F 
Ca     0.66667    0.33333     2.50272     Biso  1.00000 Ca 
Ca     0.33333    0.66667     2.50918     Biso  1.00000 Ca 
 F     0.00000    0.00000     2.25630     Biso  1.00000  F 
Ca     0.33333    0.66667     2.01102     Biso  1.00000 Ca 
Ca     0.66667    0.33334     1.99098     Biso  1.00000 Ca 
 F     0.00000    0.00000     1.74620     Biso  1.00000  F 
Ca     0.66667    0.33333     1.49372     Biso  1.00000 Ca 
Ca     0.33333    0.66667     1.49598     Biso  1.00000 Ca 
 F     0.00000    0.00000     1.25760     Biso  1.00000  F 
Ca     0.33333    0.66667     1.00022     Biso  1.00000 Ca 
Ca     0.66667    0.33334     0.99508     Biso  1.00000 Ca 
Ca     0.24118    0.99226     3.24570     Biso  1.00000 Ca 
Ca     0.00774    0.24892     3.24570     Biso  1.00000 Ca 
Ca     0.75108    0.75882     3.24570     Biso  1.00000 Ca 
 O     0.33416    0.50265     3.25420     Biso  1.00000  O
 O     0.49735    0.83151     3.25420     Biso  1.00000  O
 O     0.16849    0.66584     3.25420     Biso  1.00000  O 
 P     0.40295    0.37995     3.24210     Biso  1.00000  P 
 P     0.62005    0.02300     3.24210     Biso  1.00000  P 
 P     0.97699    0.59705     3.24210     Biso  1.00000  P 
 O     0.57680    0.43355     3.22550     Biso  1.00000  O 
 O     0.56644    0.14325     3.22550     Biso  1.00000  O 
 O     0.85675    0.42320     3.22550     Biso  1.00000  O 
 O     0.35916    0.27301     3.08776     Biso  1.00000  O 
 O     0.72699    0.08615     3.08776     Biso  1.00000  O 
 O     0.91385    0.64084     3.08776     Biso  1.00000  O 
 O     0.67294    0.73488     2.89184     Biso  1.00000  O 
 O     0.26512    0.93805     2.89184     Biso  1.00000  O 
 O     0.06195    0.32706     2.89184     Biso  1.00000  O 
Ca     0.74778    0.00483     2.75890     Biso  1.00000 Ca 
Ca     0.99517    0.74296     2.75890     Biso  1.00000 Ca 
Ca     0.25704    0.25222     2.75890     Biso  1.00000 Ca 
 O     0.65989    0.47038     2.72730     Biso  1.00000  O 
 O     0.50151    0.15871     2.72730     Biso  1.00000  O 
 O     0.84129    0.34281     2.72730     Biso  1.00000  O 
 P     0.61076    0.62418     2.74320     Biso  1.00000  P 
 P     0.37582    0.98657     2.74320     Biso  1.00000  P 
 P     0.01343    0.38925     2.74320     Biso  1.00000  P 
 O     0.43227    0.54959     2.74700     Biso  1.00000  O 
 O     0.45041    0.88268     2.74700     Biso  1.00000  O 
 O     0.11732    0.56773     2.74700     Biso  1.00000  O 
 O     0.64572    0.73111     2.59906     Biso  1.00000  O 
 O     0.26889    0.91461     2.59906     Biso  1.00000  O 
 O     0.08539    0.35428     2.59906     Biso  1.00000  O 
 O     0.35540    0.25414     2.40954     Biso  1.00000  O 
 O     0.74586    0.10127     2.40954     Biso  1.00000  O 
 O     0.89873    0.64459     2.40954     Biso  1.00000  O 
Ca     0.24802    0.99167     2.24980     Biso  1.00000 Ca 
Ca     0.00833    0.25636     2.24980     Biso  1.00000 Ca 
Ca     0.74364    0.75197     2.24980     Biso  1.00000 Ca 
 O     0.32058    0.47107     2.28160     Biso  1.00000  O 
 O     0.52893    0.84951     2.28160     Biso  1.00000  O 
 O     0.15049    0.67942     2.28160     Biso  1.00000  O 
 P     0.40452    0.36851     2.23810     Biso  1.00000  P 
 P     0.63149    0.03601     2.23810     Biso  1.00000  P 
 P     0.96399    0.59548     2.23810     Biso  1.00000  P 
 O     0.60371    0.47207     2.25010     Biso  1.00000  O 
 O     0.52793    0.13164     2.25010     Biso  1.00000  O 
 O     0.86836    0.39629     2.25010     Biso  1.00000  O 
 O     0.33575    0.26439     2.07476     Biso  1.00000  O 
 O     0.73561    0.07136     2.07476     Biso  1.00000  O 
 O     0.92864    0.66425     2.07476     Biso  1.00000  O 
 O     0.66125    0.72342     1.91264     Biso  1.00000  O 
 O     0.27658    0.93783     1.91264     Biso  1.00000  O 
 O     0.06217    0.33875     1.91264     Biso  1.00000  O 
Ca     0.75554    0.00360     1.75780     Biso  1.00000 Ca 
Ca     0.99640    0.75194     1.75780     Biso  1.00000 Ca 
Ca     0.24806    0.24446     1.75780     Biso  1.00000 Ca 
 O     0.67604    0.49199     1.73760     Biso  1.00000  O 
 O     0.47531    0.15192     1.73760     Biso  1.00000  O 
 O     0.84808    0.32339     1.73760     Biso  1.00000  O 
 P     0.59806    0.63184     1.74700     Biso  1.00000  P 
 P     0.36816    0.96622     1.74700     Biso  1.00000  P 
 P     0.03378    0.40194     1.74700     Biso  1.00000  P 
 O     0.40323    0.52805     1.75330     Biso  1.00000  O 
 O     0.47195    0.87518     1.75330     Biso  1.00000  O 
 O     0.12482    0.59677     1.75330     Biso  1.00000  O 
 O     0.64503    0.72937     1.57386     Biso  1.00000  O 
 O     0.27062    0.91566     1.57386     Biso  1.00000  O 
 O     0.08434    0.35497     1.57386     Biso  1.00000  O 
 O     0.35471    0.25163     1.41424     Biso  1.00000  O 
 O     0.74837    0.10308     1.41424     Biso  1.00000  O 
 O     0.89692    0.64529     1.41424     Biso  1.00000  O 
Ca     0.24012    0.99009     1.25240     Biso  1.00000 Ca 
Ca     0.00991    0.25003     1.25240     Biso  1.00000 Ca 
Ca     0.74997    0.75988     1.25240     Biso  1.00000 Ca 
 O     0.33798    0.48121     1.26500     Biso  1.00000  O 
 O     0.51879    0.85677     1.26500     Biso  1.00000  O 
 O     0.14323    0.66202     1.26500     Biso  1.00000  O 
 P     0.40200    0.37040     1.24320     Biso  1.00000  P 
 P     0.62960    0.03160     1.24320     Biso  1.00000  P 
 P     0.96840    0.59800     1.24320     Biso  1.00000  P 
 O     0.59824    0.47378     1.24450     Biso  1.00000  O 
 O     0.52622    0.12445     1.24450     Biso  1.00000  O 
 O     0.87555    0.40176     1.24450     Biso  1.00000  O 
 O     0.35127    0.26563     1.07206     Biso  1.00000  O 
 O     0.73437    0.08563     1.07206     Biso  1.00000  O 
 O     0.91437    0.64873     1.07206     Biso  1.00000  O 
 O     0.66103    0.73331     0.92024     Biso  1.00000  O 
 O     0.26669    0.92772     0.92024     Biso  1.00000  O 
 O     0.07228    0.33897     0.92024     Biso  1.00000  O 

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






data_FAP0001_humid
_database_code_depnum_ccdc_archive 'CCDC 1942348'

#============= Water case 
       
       
_chemical_name_common                  'CIF file'
_cell_length_a                         9.375000 
_cell_length_b                         9.375000 
_cell_length_c                         6.887000 
_cell_angle_alpha                      90.000000 
_cell_angle_beta                       90.000000 
_cell_angle_gamma                      120.000000 
_space_group_name_H-M_alt              'P 1' 
_space_group_IT_number                 1 
       
loop_ 
_space_group_symop_operation_xyz 
   'x, y, z' 
       
loop_ 
   _atom_site_label 
   _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 
 F     0.00000    0.00000     3.22000     Biso  1.00000  F 
Ca     0.33333    0.66667     3.01532     Biso  1.00000 Ca 
Ca     0.66667    0.33334     3.01778     Biso  1.00000 Ca 
 F     0.00000    0.00000     2.77460     Biso  1.00000  F 
Ca     0.66667    0.33333     2.50582     Biso  1.00000 Ca 
Ca     0.33333    0.66667     2.49988     Biso  1.00000 Ca 
 F     0.00000    0.00000     2.22320     Biso  1.00000  F 
Ca     0.33333    0.66667     2.00402     Biso  1.00000 Ca 
Ca     0.66667    0.33334     1.99258     Biso  1.00000 Ca 
 F     0.00000    0.00000     1.78000     Biso  1.00000  F 
Ca     0.66667    0.33333     1.50632     Biso  1.00000 Ca 
Ca     0.33333    0.66667     1.48718     Biso  1.00000 Ca 
 F     0.00000    0.00000     1.22300     Biso  1.00000  F 
Ca     0.33333    0.66667     1.00692     Biso  1.00000 Ca 
Ca     0.66667    0.33334     0.99768     Biso  1.00000 Ca 
 O     0.29241    1.01953     3.56444     Biso  1.00000  O 
 O     -0.01953    0.27288     3.56444     Biso  1.00000  O 
 O     0.72712    0.70759     3.56444     Biso  1.00000  O 
 O     0.31509    0.21709     3.38424     Biso  1.00000  O 
 O     0.78291    0.09800     3.38424     Biso  1.00000  O 
 O     0.90200    0.68491     3.38424     Biso  1.00000  O 
Ca     0.24416    0.99946     3.23190     Biso  1.00000 Ca 
Ca     0.00054    0.24470     3.23190     Biso  1.00000 Ca 
Ca     0.75530    0.75584     3.23190     Biso  1.00000 Ca 
 O     0.33108    0.45806     3.22370     Biso  1.00000  O 
 O     0.54194    0.87302     3.22370     Biso  1.00000  O 
 O     0.12698    0.66892     3.22370     Biso  1.00000  O 
 P     0.39415    0.35825     3.21500     Biso  1.00000  P 
 P     0.64175    0.03590     3.21500     Biso  1.00000  P 
 P     0.96409    0.60585     3.21500     Biso  1.00000  P 
 O     0.58909    0.49256     3.25660     Biso  1.00000  O 
 O     0.50744    0.09653     3.25660     Biso  1.00000  O 
 O     0.90347    0.41091     3.25660     Biso  1.00000  O 
 O     0.37344    0.25920     3.04456     Biso  1.00000  O 
 O     0.74080    0.11424     3.04456     Biso  1.00000  O 
 O     0.88576    0.62656     3.04456     Biso  1.00000  O 
 O     0.66505    0.76023     2.94424     Biso  1.00000  O 
 O     0.23977    0.90482     2.94424     Biso  1.00000  O 
 O     0.09518    0.33495     2.94424     Biso  1.00000  O 
Ca     0.74625    -0.00160     2.75990     Biso  1.00000 Ca 
Ca     1.00160    0.74785     2.75990     Biso  1.00000 Ca 
Ca     0.25215    0.25375     2.75990     Biso  1.00000 Ca 
 O     0.69091    0.52182     2.73700     Biso  1.00000  O 
 O     0.43921    0.13360     2.73700     Biso  1.00000  O 
 O     0.86640    0.30560     2.73700     Biso  1.00000  O 
 P     0.58675    0.62938     2.75650     Biso  1.00000  P 
 P     0.37062    0.95737     2.75650     Biso  1.00000  P 
 P     0.04263    0.41325     2.75650     Biso  1.00000  P 
 O     0.39923    0.51356     2.72120     Biso  1.00000  O 
 O     0.48644    0.88567     2.72120     Biso  1.00000  O 
 O     0.11433    0.60077     2.72120     Biso  1.00000  O 
 O     0.65129    0.74902     2.59486     Biso  1.00000  O 
 O     0.25098    0.90227     2.59486     Biso  1.00000  O 
 O     0.09773    0.34871     2.59486     Biso  1.00000  O 
 O     0.35773    0.29566     2.42164     Biso  1.00000  O 
 O     0.70433    0.06207     2.42164     Biso  1.00000  O 
 O     0.93793    0.64226     2.42164     Biso  1.00000  O 
Ca     0.24576    0.99961     2.25630     Biso  1.00000 Ca 
Ca     0.00039    0.24615     2.25630     Biso  1.00000 Ca 
Ca     0.75385    0.75424     2.25630     Biso  1.00000 Ca 
 O     0.33209    0.48774     2.28250     Biso  1.00000  O 
 O     0.51226    0.84435     2.28250     Biso  1.00000  O 
 O     0.15565    0.66791     2.28250     Biso  1.00000  O 
 P     0.41465    0.36958     2.23280     Biso  1.00000  P 
 P     0.63042    0.04508     2.23280     Biso  1.00000  P 
 P     0.95492    0.58534     2.23280     Biso  1.00000  P 
 O     0.58727    0.46603     2.26210     Biso  1.00000  O 
 O     0.53397    0.12123     2.26210     Biso  1.00000  O 
 O     0.87877    0.41273     2.26210     Biso  1.00000  O 
 O     0.36070    0.27852     2.07116     Biso  1.00000  O 
 O     0.72148    0.08218     2.07116     Biso  1.00000  O 
 O     0.91782    0.63930     2.07116     Biso  1.00000  O 
 O     0.66832    0.74614     1.94284     Biso  1.00000  O 
 O     0.25386    0.92218     1.94284     Biso  1.00000  O 
 O     0.07782    0.33168     1.94284     Biso  1.00000  O 
Ca     0.75175    0.00151     1.75720     Biso  1.00000 Ca 
Ca     0.99849    0.75024     1.75720     Biso  1.00000 Ca 
Ca     0.24976    0.24825     1.75720     Biso  1.00000 Ca 
 O     0.68862    0.52090     1.74010     Biso  1.00000  O 
 O     0.44034    0.13196     1.74010     Biso  1.00000  O 
 O     0.86804    0.30838     1.74010     Biso  1.00000  O 
 P     0.59666    0.63207     1.76500     Biso  1.00000  P 
 P     0.36793    0.96459     1.76500     Biso  1.00000  P 
 P     0.03541    0.40334     1.76500     Biso  1.00000  P 
 O     0.41990    0.52668     1.73500     Biso  1.00000  O 
 O     0.47332    0.89322     1.73500     Biso  1.00000  O 
 O     0.10678    0.58010     1.73500     Biso  1.00000  O 
 O     0.65593    0.73756     1.56966     Biso  1.00000  O 
 O     0.26244    0.91836     1.56966     Biso  1.00000  O 
 O     0.08164    0.34407     1.56966     Biso  1.00000  O 
 O     0.35407    0.27592     1.41974     Biso  1.00000  O 
 O     0.72408    0.07815     1.41974     Biso  1.00000  O 
 O     0.92184    0.64593     1.41974     Biso  1.00000  O 
Ca     0.24482    0.99893     1.25500     Biso  1.00000 Ca 
Ca     0.00107    0.24589     1.25500     Biso  1.00000 Ca 
Ca     0.75411    0.75518     1.25500     Biso  1.00000 Ca 
 O     0.33165    0.48748     1.24540     Biso  1.00000  O 
 O     0.51252    0.84416     1.24540     Biso  1.00000  O 
 O     0.15584    0.66835     1.24540     Biso  1.00000  O 
 P     0.40476    0.37046     1.24640     Biso  1.00000  P 
 P     0.62954    0.03430     1.24640     Biso  1.00000  P 
 P     0.96570    0.59524     1.24640     Biso  1.00000  P 
 O     0.57864    0.46244     1.26260     Biso  1.00000  O 
 O     0.53757    0.11621     1.26260     Biso  1.00000  O 
 O     0.88380    0.42136     1.26260     Biso  1.00000  O 
 O     0.35499    0.27407     1.07996     Biso  1.00000  O 
 O     0.72593    0.08092     1.07996     Biso  1.00000  O 
 O     0.91908    0.64501     1.07996     Biso  1.00000  O 
 O     0.65816    0.73815     0.92634     Biso  1.00000  O 
 O     0.26185    0.92001     0.92634     Biso  1.00000  O 
 O     0.07999    0.34184     0.92634     Biso  1.00000  O 

