#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/56/9015613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015613
loop_
_publ_author_name
'Camara, F.'
'Bellatreccia, F.'
'Della Ventura, G.'
'Mottana, A.'
'Bindi, L.'
'Gunter, M. E.'
'Sebastiani, M.'
_publ_section_title
;
 Fantappieite, a new mineral of the cancrinite-sodalite group
 with a 33-layer stacking sequence: Occurrence and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              472
_journal_page_last               480
_journal_paper_doi               10.2138/am.2010.3279
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source
'Torre Stracciacappe, Trevignano community, Rome, Latium, Italy'
_chemical_formula_sum
'Al96 Ca29.2 Cl2 H20 K14.78 Na79.84 O460 S31 Si102'
_chemical_name_mineral           Fantappieite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.8742
_cell_length_b                   12.8742
_cell_length_c                   87.215
_cell_volume                     12518.789
_database_code_amcsd             0005034
_exptl_crystal_density_diffrn    2.319
_cod_original_cell_volume        12518.788
_cod_original_formula_sum
'Na79.84 Ca29.2 K14.78 Al96 Si102 O460 S31 Cl2 H20'
_cod_database_code               9015613
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na1A 0.15790 0.30080 0.01270 0.50000 0.04700 Na 0
Na1B 0.19350 0.38750 0.01720 0.27000 0.04700 Na 0
Ca1B 0.19350 0.38750 0.01720 0.23000 0.04700 Ca 0
Na2_1 0.66667 0.33333 0.02070 0.41000 0.01600 Na 0
Na3A 0.00000 0.00000 0.03800 0.69000 0.01200 Na 0
Ca3A 0.00000 0.00000 0.03800 0.13000 0.01200 Ca 0
Ca3B 0.00000 0.00000 0.05650 0.19000 0.01200 Ca 0
Na4A 0.50380 -0.00100 0.04330 0.53000 0.01700 Na 0
Na4B 0.53370 0.06710 0.04860 0.34000 0.01700 Na 0
Na5A 0.37220 0.18480 0.07270 0.50000 0.06700 Na 0
Ca5B 0.29090 0.14540 0.07810 0.50000 0.06700 Ca 0
Na6_1 0.66667 0.33333 0.09760 0.38000 0.01600 Na 0
Na7 0.66667 0.33333 0.16430 0.39000 0.01600 Na 0
Na8 0.66667 0.33333 0.23550 0.86000 0.03600 Na 0
Na9A 0.44900 0.54300 0.25280 0.16000 0.02700 Na 0
Na9B 0.49100 0.50900 0.25520 0.72000 0.02700 Na 0
Na10_1 0.33333 0.66667 0.27770 0.45000 0.05200 Na 0
Ca11_1 0.33333 0.66667 0.29880 0.53000 0.05200 Ca 0
Na12 0.38940 0.19870 0.28610 0.41000 0.00200 Na 0
Na13 0.32340 0.15670 0.28990 0.34000 0.00200 Na 0
Na14 0.66667 0.33333 0.30710 0.49000 0.05100 Na 0
Na15 0.66667 0.33333 0.32650 0.49000 0.05100 Na 0
Na16 0.13220 0.26910 0.31630 0.10000 0.00200 Na 0
K16 0.13220 0.26910 0.31630 0.40000 0.00200 K 0
Na17 0.17180 0.34200 0.31630 0.50000 0.00200 Na 0
Na18 0.00000 0.00000 0.34420 0.87000 0.03600 Na 0
K18 0.00000 0.00000 0.34420 0.13000 0.03600 K 0
Na19 0.50800 0.02530 0.35130 0.82000 0.04200 Na 0
Na20 0.33333 0.66667 0.36410 0.65000 0.03700 Na 0
Na21 0.28040 0.14220 0.37970 0.91000 0.06300 Na 0
Na22 0.16200 0.32260 0.40710 0.31000 0.06100 Na 0
Ca22 0.16200 0.32260 0.40710 0.29000 0.06100 Ca 0
Na23 0.20670 0.39520 0.41360 0.40000 0.06100 Na 0
Na24 0.00000 0.00000 0.43250 0.82000 0.09300 Na 0
Na25 0.50000 0.50000 0.50000 0.95000 0.03600 Na 0
Na26 0.00000 0.00000 0.50000 0.75000 0.02800 Na 0
Ca1 0.33333 0.66667 0.06920 1.00000 0.05900 Ca 0
Ca2 0.18410 0.35590 0.10520 0.66000 0.04800 Ca 0
Na2_2 0.18410 0.35590 0.10520 0.34000 0.04800 Na 0
Ca3 0.00000 0.00000 0.12920 1.00000 0.02500 Ca 0
Ca4 0.16500 0.33590 0.16590 0.38000 0.02900 Ca 0
Na4 0.16500 0.33590 0.16590 0.62000 0.02900 Na 0
Ca5 0.33333 0.66667 0.20470 1.00000 0.00300 Ca 0
Ca6 0.16000 0.30860 0.22560 0.16000 0.03400 Ca 0
Na6_2 0.16000 0.30860 0.22560 0.84000 0.03400 Na 0
Ca7 0.00000 0.00000 0.26370 1.00000 0.04900 Ca 0
Ca8 0.33333 0.66667 0.38670 0.94000 0.05300 Ca 0
Ca9 0.66667 0.33333 0.40320 1.00000 0.02400 Ca 0
Ca10 0.51320 0.02170 0.44000 0.05000 0.02200 Ca 0
Na10_2 0.51320 0.02170 0.44000 0.95000 0.02200 Na 0
Ca11_2 0.33333 0.66667 0.46070 1.00000 0.02300 Ca 0
K1 0.44740 0.55000 0.13770 0.50000 0.03300 K 0
Na1 0.44740 0.55000 0.13770 0.50000 0.03300 Na 0
K2 0.23220 0.11680 0.19590 0.54000 0.01100 K 0
Na2_3 0.23220 0.11680 0.19590 0.46000 0.01100 Na 0
K3 0.43730 0.21820 0.47050 0.98000 0.02200 K 0
Na3 0.43730 0.21820 0.47050 0.02000 0.02200 Na 0
AlT1 0.42130 0.32910 0.01390 1.00000 0.00700 Al 0
AlT2 0.25030 0.00270 0.04450 1.00000 0.02100 Al 0
AlT3 0.33333 0.41330 0.07330 1.00000 0.01100 Al 0
AlT4 0.41420 0.08610 0.10550 1.00000 0.00900 Al 0
AlT5 0.25880 0.25460 0.13490 1.00000 0.02400 Al 0
AlT6 0.41500 0.07740 0.16640 1.00000 0.00500 Al 0
AlT7 0.33370 0.41240 0.19730 1.00000 0.02500 Al 0
AlT8 0.40940 0.08250 0.22710 1.00000 0.02300 Al 0
AlT9 0.25290 0.25090 0.25840 1.00000 0.00800 Al 0
AlT10 0.08670 0.41940 0.28970 1.00000 0.02400 Al 0
AlT11 0.42050 0.33280 0.31800 1.00000 0.03900 Al 0
AlT12 -0.00160 0.25120 0.34890 1.00000 0.00200 Al 0
AlT13 0.32880 0.41340 0.37810 1.00000 0.04800 Al 0
AlT14 0.41670 0.08280 0.40790 1.00000 0.01900 Al 0
AlT15 0.25360 0.25560 0.43820 1.00000 0.02200 Al 0
AlT16 0.07800 0.40850 0.46860 1.00000 0.01400 Al 0
SiT17 0.42140 0.08750 0.01480 1.00000 0.00200 Si 0
SiT18 0.25090 0.25020 0.04490 1.00000 0.02400 Si 0
SiT19 0.07850 0.41030 0.07390 1.00000 0.01600 Si 0
SiT20 0.41630 0.33520 0.10480 1.00000 0.03300 Si 0
SiT21 0.25960 0.00970 0.13520 1.00000 0.02500 Si 0
SiT22 0.41610 0.34100 0.16630 1.00000 0.01300 Si 0
SiT23 0.58390 0.65990 0.19810 1.00000 0.00200 Si 0
SiT24 0.41280 0.33030 0.22730 1.00000 0.01800 Si 0
SiT25 -0.00200 0.24990 0.25830 1.00000 0.02700 Si 0
SiT26 0.33530 0.42210 0.28870 1.00000 0.03100 Si 0
SiT27 0.41620 0.08600 0.31890 1.00000 0.05100 Si 0
SiT28 0.24850 0.24770 0.34780 1.00000 0.01900 Si 0
SiT29 0.08030 0.41510 0.37850 1.00000 0.05800 Si 0
SiT30 0.66910 0.07770 0.40730 1.00000 0.01300 Si 0
SiT31 0.25710 0.00940 0.43890 1.00000 0.03500 Si 0
SiT32 0.33160 0.41180 0.46810 1.00000 0.01800 Si 0
SiT33 0.25450 0.25710 0.49990 1.00000 0.03100 Si 0
O1 0.01150 0.34840 0.00050 1.00000 0.08300 O 0
O2 0.44780 0.22700 0.01270 1.00000 0.03900 O 0
O3 0.55220 0.10520 0.01760 1.00000 0.02700 O 0
O4 0.33830 0.00640 0.03030 1.00000 0.03900 O 0
O5 0.32950 0.30690 0.02930 1.00000 0.07200 O 0
O6 0.12610 0.24730 0.04250 1.00000 0.04700 O 0
O7 0.21760 0.10650 0.04600 1.00000 0.01400 O 0
O8 0.32780 0.00540 0.06040 1.00000 0.03100 O 0
O9 0.32460 0.32100 0.06070 1.00000 0.02300 O 0
O10 0.45990 0.55240 0.07010 1.00000 0.03400 O 0
O11 0.21740 0.43460 0.07320 1.00000 0.05800 O 0
O12 0.01460 0.35260 0.08980 1.00000 0.02800 O 0
O13 0.33960 0.35360 0.09010 1.00000 0.06200 O 0
O14 0.42860 0.20960 0.10220 1.00000 0.02300 O 0
O15 0.56820 0.12570 0.10570 1.00000 0.04500 O 0
O16 0.33790 0.34470 0.11970 1.00000 0.04600 O 0
O17 0.00270 0.34060 0.12150 1.00000 0.04200 O 0
O18 0.12050 0.24200 0.13270 1.00000 0.05400 O 0
O19 0.20360 0.09850 0.13290 1.00000 0.04900 O 0
O20 0.32300 0.31490 0.15040 1.00000 0.03500 O 0
O21 0.33810 0.02300 0.15140 1.00000 0.01800 O 0
O22 0.55350 0.45390 0.16110 1.00000 0.04300 O 0
O23 0.43490 0.22010 0.16850 1.00000 0.04300 O 0
O24 0.01490 0.35260 0.18080 1.00000 0.02600 O 0
O25 0.32800 0.34350 0.18150 1.00000 0.02800 O 0
O26 0.44560 0.56610 0.19830 1.00000 0.02100 O 0
O27 0.20530 0.40150 0.19930 1.00000 0.07600 O 0
O28 0.35070 0.33110 0.21100 1.00000 0.00900 O 0
O29 0.35710 0.01260 0.21220 1.00000 0.04200 O 0
O30 0.45360 0.22470 0.22790 1.00000 0.05500 O 0
O31 0.54010 0.46280 0.23180 1.00000 0.04600 O 0
O32 0.32320 0.01190 0.24130 1.00000 0.03500 O 0
O33 0.32550 0.32030 0.24230 1.00000 0.00300 O 0
O34 0.11830 0.22740 0.25790 1.00000 0.00300 O 0
O35 0.24370 0.11740 0.26260 1.00000 0.02300 O 0
O36 0.02200 0.35690 0.27300 1.00000 0.01400 O 0
O37 0.32420 0.34740 0.27370 1.00000 0.06600 O 0
O38 0.13020 0.56140 0.28640 1.00000 0.03800 O 0
O39 0.20530 0.41640 0.29120 1.00000 0.01700 O 0
O40 0.35200 0.01660 0.30240 1.00000 0.01300 O 0
O41 0.35390 0.34960 0.30130 1.00000 0.08200 O 0
O42 0.46460 0.23030 0.31920 1.00000 0.04400 O 0
O43 0.54480 0.08640 0.32290 1.00000 0.06600 O 0
O44 0.34400 0.03270 0.33400 1.00000 0.06700 O 0
O45 0.34440 0.31920 0.33450 1.00000 0.02500 O 0
O46 0.11840 0.22580 0.34350 1.00000 0.06300 O 0
O47 0.22420 0.10940 0.35180 1.00000 0.01800 O 0
O48 0.30500 0.32970 0.36370 1.00000 0.06300 O 0
O49 0.02250 0.33320 0.36470 1.00000 0.02800 O 0
O50 0.07210 0.53160 0.37490 1.00000 0.01900 O 0
O51 0.22460 0.44120 0.38020 1.00000 0.04700 O 0
O52 0.00990 0.34310 0.39440 1.00000 0.00100 O 0
O53 0.65090 -0.00970 0.39420 1.00000 0.03600 O 0
O54 0.42840 0.21900 0.40320 1.00000 0.05700 O 0
O55 0.56130 0.11510 0.40860 1.00000 0.09100 O 0
O56 0.33860 0.02910 0.42390 1.00000 0.03600 O 0
O57 0.67600 0.03570 0.42410 1.00000 0.01200 O 0
O58 0.13070 0.25450 0.43510 1.00000 0.05500 O 0
O59 0.34600 0.00140 0.45340 1.00000 0.01500 O 0
O60 0.21380 0.10280 0.44080 1.00000 0.03400 O 0
O61 0.32620 0.33070 0.45340 1.00000 0.04300 O 0
O62 0.21880 0.44030 0.46430 1.00000 0.06400 O 0
O63 0.46390 0.53100 0.46670 1.00000 0.03700 O 0
O64 0.32790 0.34700 0.48620 1.00000 0.02300 O 0
O65 0.24360 0.12320 0.49840 1.00000 0.02400 O 0
O66 0.35660 0.33160 0.51390 1.00000 0.01300 O 0
S1 0.00000 0.00000 0.00000 1.00000 0.04200 S 0
S2 0.33333 0.66667 0.02900 1.00000 0.03200 S 0
S3 0.66667 0.33333 0.05970 1.00000 0.07700 S 0
S4 0.00000 0.00000 0.08970 1.00000 0.13600 S 0
S5 0.33333 0.66667 0.11250 1.00000 0.01600 S 0
S6 0.33333 0.66667 0.16310 1.00000 0.04100 S 0
S7 0.00000 0.00000 0.17070 1.00000 0.01800 S 0
S8 0.00000 0.00000 0.22260 1.00000 0.04500 S 0
S9 0.00000 0.00000 0.29940 1.00000 0.03900 S 0
S10 0.66667 0.33333 0.36500 1.00000 0.00500 S 0
S11 0.00000 0.00000 0.39490 1.00000 0.00400 S 0
S12 0.35600 0.69290 0.42800 1.00000 0.00900 S 0
S13 0.66667 0.33333 0.44510 1.00000 0.00200 S 0
S14 0.66667 0.33333 0.49650 1.00000 0.02400 S 0
Cl1 0.66667 0.33333 0.26950 1.00000 0.03500 Cl 0
Wat1 0.66667 0.33333 0.13410 1.00000 0.00200 O 2
Wat2 0.33333 0.66667 0.24280 1.00000 0.00200 O 2
Wat3 0.36200 0.66400 0.33770 1.00000 0.01200 O 2
O5SA 0.33333 0.66667 0.09520 1.00000 0.09700 O 0
O5SB 0.27260 0.53650 0.11720 1.00000 0.02500 O 0
O6SA 0.33333 0.66667 0.18040 1.00000 0.00600 O 0
O6SB 0.26000 0.53710 0.15870 1.00000 0.02500 O 0
O7SA 0.00000 0.00000 0.15330 1.00000 0.02500 O 0
O7SB 0.06430 0.12640 0.17700 1.00000 0.09400 O 0
O8SA 0.00000 0.00000 0.23990 1.00000 0.00600 O 0
O8SB 0.06780 0.12110 0.21470 1.00000 0.04900 O 0
O12B 0.18960 0.58560 0.43500 1.00000 0.04500 O 0
O13A 0.66667 0.33333 0.42770 1.00000 0.04800 O 0
O13B 0.59990 0.20420 0.45020 1.00000 0.02800 O 0
O14A 0.66667 0.33333 0.51380 1.00000 0.03100 O 0
O14B 0.60630 0.20750 0.48990 1.00000 0.00300 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:16+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na2'  converted to 'Na2_1'
duplicated label 'Na2' at index 38 converted to 'Na2_2'
the first duplicated label 'Na6'  converted to 'Na6_1'
duplicated label 'Na6' at index 44 converted to 'Na6_2'
the first duplicated label 'Na10'  converted to 'Na10_1'
duplicated label 'Na10' at index 49 converted to 'Na10_2'
the first duplicated label 'Ca11'  converted to 'Ca11_1'
duplicated label 'Ca11' at index 50 converted to 'Ca11_2'
duplicated label 'Na2' at index 54 converted to 'Na2_3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005034
