#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004837.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_9004837
loop_
_publ_author_name
'Uvarova, Y. A.'
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Pautov, L. A.'
'Agakhanov, A. A.'
_publ_section_title
;
 A novel (Si18O45)18- sheet in the crystal structure of zeravshanite,
 Cs4Na2Zr3(Si18O45)(H2O)2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              125
_journal_page_last               134
_journal_paper_doi               10.2113/gscanmin.42.1.125
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum
'Cs3.8 Fe0.04 H4 K0.02 Na2.18 O47 Si18 Sn0.04 Ti0.19 Zr2.73'
_chemical_name_mineral           Zeravshanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.237
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3511
_cell_length_b                   7.5464
_cell_length_c                   22.9769
_cell_volume                     4363.882
_database_code_amcsd             0005930
_exptl_crystal_density_diffrn    3.170
_cod_original_formula_sum
'Na2.18 Cs3.8 K.02 Zr2.73 Ti.19 Fe.04 Sn.04 Si18 O47 H4'
_cod_database_code               9004837
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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
Na 0.25296 0.19070 0.23718 1.00000 0.03750 Na 0
CsA1 0.11036 0.48491 0.31362 0.95500 0.02310 Cs 0
NaA1 0.11036 0.48491 0.31362 0.04500 0.02310 Na 0
CsA2 0.07532 0.00166 0.50643 0.94500 0.02660 Cs 0
NaA2 0.07532 0.00166 0.50643 0.04500 0.02660 Na 0
KA2 0.07532 0.00166 0.50643 0.01000 0.02660 K 0
ZrM1 0.17912 -0.00648 0.32024 0.91000 0.00890 Zr 0
TiM1 0.17912 -0.00648 0.32024 0.07000 0.00890 Ti 0
FeM1 0.17912 -0.00648 0.32024 0.02000 0.00890 Fe 0
ZrM2 0.00000 0.50000 0.50000 0.91000 0.00850 Zr 0
SnM2 0.00000 0.50000 0.50000 0.04000 0.00850 Sn 0
TiM2 0.00000 0.50000 0.50000 0.05000 0.00850 Ti 0
Si1 0.04249 -0.00854 0.31620 1.00000 0.00970 Si 0
Si2 -0.00924 0.68043 0.36302 1.00000 0.01090 Si 0
Si3 0.13751 0.49717 0.49844 1.00000 0.01010 Si 0
Si4 0.12536 0.78656 0.18612 1.00000 0.01130 Si 0
Si5 0.12873 0.17752 0.18188 1.00000 0.01170 Si 0
Si6 -0.01291 0.29072 0.36739 1.00000 0.01050 Si 0
Si7 0.18290 0.48317 0.13367 1.00000 0.01090 Si 0
Si8 0.19452 0.19610 0.45256 1.00000 0.01150 Si 0
Si9 0.19345 0.80347 0.45413 1.00000 0.01210 Si 0
O1 0.03541 0.80410 0.34790 1.00000 0.01750 O 0
O2 0.00615 0.48020 0.34700 1.00000 0.01500 O 0
O3 0.12111 0.97850 0.15214 1.00000 0.01640 O 0
O4 0.00000 0.00530 0.25000 1.00000 0.02020 O 0
O5 0.02927 0.14650 0.35890 1.00000 0.01780 O 0
O6 0.15326 0.29640 0.13820 1.00000 0.01900 O 0
O7 0.16780 0.17640 0.24980 1.00000 0.01480 O 0
O8 0.25862 -0.01780 0.31938 1.00000 0.01570 O 0
O9 0.06632 0.72670 0.18600 1.00000 0.01740 O 0
O10 0.16334 0.79710 0.25460 1.00000 0.01370 O 0
O11 0.07111 0.25260 0.18100 1.00000 0.01780 O 0
O12 0.10194 0.01070 0.31440 1.00000 0.01740 O 0
O13 0.14828 0.64480 0.14860 1.00000 0.02330 O 0
O14 0.18302 0.49360 0.56416 1.00000 0.01470 O 0
O15 0.25000 0.75000 0.50000 1.00000 0.02570 O 0
O16 0.14702 0.67570 0.46390 1.00000 0.02020 O 0
O17 0.14826 0.33050 0.45897 1.00000 0.01850 O 0
O18 0.17815 0.00130 0.47190 1.00000 0.01870 O 0
O19 0.19696 0.19330 0.38368 1.00000 0.01450 O 0
O20 0.19362 0.80070 0.38480 1.00000 0.01720 O 0
O21 0.25000 0.25000 0.50000 1.00000 0.02420 O 0
O22 0.07918 0.48930 0.50360 1.00000 0.01845 O 0
O23 -0.01509 0.29450 0.43600 1.00000 0.01520 O 0
O24 -0.01099 0.69380 0.43170 1.00000 0.01610 O 0
Ow25 0.25010 -0.02170 0.15900 1.00000 0.08850 O 0
H1 0.23700 -0.06900 0.18200 1.00000 0.10615 H 0
H2 0.26100 -0.11000 0.13200 1.00000 0.10615 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:41:14+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 0005930
