#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009507.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_9009507
loop_
_publ_author_name
'Lengauer, C. L.'
'Giester, G.'
'Tillmanns, E.'
_publ_section_title
;Mineralogical characterization of paulingite from Vinaricka Hora, Czech
 Republic Locality: Vinaricka Hora, Czech Republic
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              591
_journal_page_last               606
_journal_paper_doi               10.1180/minmag.1997.061.407.10
_journal_volume                  61
_journal_year                    1997
_chemical_compound_source        'Vinaricka Hora, Czech Republic'
_chemical_formula_sum
'Al45.36 Ba5.749 Ca10.25 H432 K9 Na0.312 O434.75 Si122.64'
_chemical_name_mineral           Paulingite-Ca
_space_group_IT_number           229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   35.1231
_cell_length_b                   35.1231
_cell_length_c                   35.1231
_cell_volume                     43328.985
_database_code_amcsd             0014528
_exptl_crystal_density_diffrn    2.088
_cod_original_cell_volume        43328.988
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_original_formula_sum
'(Si122.64 Al45.36) O434.75 Ca10.25 Ba5.749 K9 Na.312 H432'
_cod_database_code               9009507
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,-x,y
1/2+z,1/2-x,1/2+y
-y,z,-x
1/2-y,1/2+z,1/2-x
x,-y,z
1/2+x,1/2-y,1/2+z
-z,x,-y
1/2-z,1/2+x,1/2-y
y,-z,x
1/2+y,1/2-z,1/2+x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-z,-y
1/2+x,1/2-z,1/2-y
-z,y,x
1/2-z,1/2+y,1/2+x
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,z,y
1/2-x,1/2+z,1/2+y
z,-y,-x
1/2+z,1/2-y,1/2-x
-y,x,z
1/2-y,1/2+x,1/2+z
x,z,y
1/2+x,1/2+z,1/2+y
-z,-y,-x
1/2-z,1/2-y,1/2-x
y,x,z
1/2+y,1/2+x,1/2+z
-x,-z,-y
1/2-x,1/2-z,1/2-y
z,y,x
1/2+z,1/2+y,1/2+x
-y,-x,-z
1/2-y,1/2-x,1/2-z
z,x,-y
1/2+z,1/2+x,1/2-y
-y,-z,x
1/2-y,1/2-z,1/2+x
x,y,-z
1/2+x,1/2+y,1/2-z
-z,-x,y
1/2-z,1/2-x,1/2+y
y,z,-x
1/2+y,1/2+z,1/2-x
-x,-y,z
1/2-x,1/2-y,1/2+z
-z,x,y
1/2-z,1/2+x,1/2+y
y,-z,-x
1/2+y,1/2-z,1/2-x
-x,y,z
1/2-x,1/2+y,1/2+z
z,-x,-y
1/2+z,1/2-x,1/2-y
-y,z,x
1/2-y,1/2+z,1/2+x
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,z,-y
1/2-x,1/2+z,1/2-y
z,-y,x
1/2+z,1/2-y,1/2+x
-y,x,-z
1/2-y,1/2+x,1/2-z
x,-z,y
1/2+x,1/2-z,1/2+y
-z,y,-x
1/2-z,1/2+y,1/2-x
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-z,y
1/2-x,1/2-z,1/2+y
z,y,-x
1/2+z,1/2+y,1/2-x
-y,-x,z
1/2-y,1/2-x,1/2+z
x,z,-y
1/2+x,1/2+z,1/2-y
-z,-y,x
1/2-z,1/2-y,1/2+x
y,x,-z
1/2+y,1/2+x,1/2-z
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-x
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
SiT1 0.31415 0.25000 0.18585 0.73000 0.01540 Si 0
AlT1 0.31415 0.25000 0.18585 0.27000 0.01540 Al 0
SiT2 0.40239 0.25000 0.09761 0.73000 0.01680 Si 0
AlT2 0.40239 0.25000 0.09761 0.27000 0.01680 Al 0
SiT3 0.31326 0.24994 0.09777 0.73000 0.01640 Si 0
AlT3 0.31326 0.24994 0.09777 0.27000 0.01640 Al 0
SiT4 0.45599 0.10747 0.04451 0.73000 0.01820 Si 0
AlT4 0.45599 0.10747 0.04451 0.27000 0.01820 Al 0
SiT5 0.40182 0.17831 0.04459 0.73000 0.01750 Si 0
AlT5 0.40182 0.17831 0.04459 0.27000 0.01750 Al 0
SiT6 0.31241 0.17825 0.04496 0.73000 0.01640 Si 0
AlT6 0.31241 0.17825 0.04496 0.27000 0.01640 Al 0
SiT7 0.25946 0.10767 0.04451 0.73000 0.01490 Si 0
AlT7 0.25946 0.10767 0.04451 0.27000 0.01490 Al 0
SiT8 0.17112 0.10769 0.04405 0.73000 0.01680 Si 0
AlT8 0.17112 0.10769 0.04405 0.27000 0.01680 Al 0
O1 0.16340 0.09380 0.00000 1.00000 0.02900 O 0
O2 0.26830 0.09690 0.00000 1.00000 0.02600 O 0
O3 0.30310 0.18780 0.00000 1.00000 0.02500 O 0
O4 0.40870 0.18980 0.00000 1.00000 0.03800 O 0
O5 0.44900 0.09620 0.00000 1.00000 0.03500 O 0
O6 0.44930 0.37860 0.00000 1.00000 0.03000 O 0
O7 0.07160 0.07160 0.16130 1.00000 0.03200 O 0
O8 0.43030 0.43030 0.23150 1.00000 0.03300 O 0
O9 0.14390 0.14390 0.05470 1.00000 0.02900 O 0
O10 0.28600 0.28600 0.19610 1.00000 0.03400 O 0
O11 0.28790 0.28790 0.08880 1.00000 0.03600 O 0
O12 0.43020 0.43020 0.05360 1.00000 0.03700 O 0
O13 0.21530 0.12230 0.04980 1.00000 0.02700 O 0
O14 0.28780 0.14130 0.05920 1.00000 0.03400 O 0
O15 0.35730 0.16810 0.05280 1.00000 0.03300 O 0
O16 0.42680 0.14110 0.05720 1.00000 0.04000 O 0
O17 0.29970 0.21630 0.06850 1.00000 0.03400 O 0
O18 0.41560 0.21410 0.07060 1.00000 0.03400 O 0
O19 0.35750 0.26170 0.09020 1.00000 0.03100 O 0
O20 0.30750 0.23550 0.14170 1.00000 0.02600 O 0
Ca1 0.17896 0.17896 0.17896 1.00000 0.03790 Ca 0
Ba2 0.25711 0.25711 0.00000 0.75000 0.04940 Ba 0
K3 0.39865 0.39865 0.14379 0.75000 0.04980 K 0
Ca3 0.39865 0.39865 0.14379 0.14580 0.04980 Ca 0
Ba3 0.39865 0.39865 0.14379 0.10410 0.04980 Ba 0
Ca9 0.41910 0.28740 0.00000 0.18750 0.15000 Ca 0
Ca12 0.17500 0.00000 0.00000 0.75000 0.15000 Ca 0
Na13 0.25700 0.00000 0.00000 0.10410 0.15000 Na 0
Wat1 0.14080 0.14080 0.14080 1.00000 0.08600 O 2
Wat2 0.21760 0.21760 0.21760 1.00000 0.08800 O 2
Wat3 0.20820 0.20820 0.05000 1.00000 0.07100 O 2
Wat4 0.35000 0.35000 0.19680 1.00000 0.07700 O 2
Wat5 0.35180 0.35180 0.09190 0.75000 0.07500 O 2
Wat6 0.21560 0.21560 0.13240 0.50000 0.09700 O 2
Wat7 0.14330 0.14330 0.22260 0.50000 0.09100 O 2
Wat8 0.33690 0.27370 0.00000 0.75000 0.08500 O 2
Wat14 0.41000 0.00000 0.00000 0.25000 0.19000 O 2
Wat15 0.46400 0.43300 0.14300 0.25000 0.19000 O 2
Wat20 0.45500 0.00000 0.00000 0.50000 0.19000 O 2
Wat24 0.31100 0.03000 0.00000 0.29170 0.19000 O 2
Wat17 0.06130 0.06130 0.06130 0.25000 0.10900 O 2
Wat22 0.02700 0.02700 0.12240 0.10410 0.10900 O 2
Wat23 0.03020 0.03020 0.00000 0.12500 0.10900 O 2
Wat10 0.29920 0.50000 0.00000 0.33330 0.10900 O 2
Wat11 0.35920 0.35920 0.00000 0.41670 0.10900 O 2
Wat16 0.45530 0.24650 0.02040 0.39580 0.10900 O 2
Wat19 0.45440 0.28450 0.00000 0.35420 0.10900 O 2
Wat21 0.32480 0.38560 0.02890 0.15630 0.10900 O 2
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:19:36+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014528
_cell_formula_units_Z 4
