#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017101.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_9017101
loop_
_publ_author_name
'Agakhanov, A. A.'
'Pautov, L. A.'
'Karpenko, V. Y.'
'Sokolova, E.'
'Abdu, Y. A.'
'Hawthorne, F. C.'
'Pekov, I. V.'
'Siidra, O. I.'
_publ_section_title
;
 Yusupovite, Na2Zr(Si6O15)(H2O)3, a new mineral species from the Darai-Pioz alkaline
 massif and its implications as a new microporous filter for large ions
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1502
_journal_page_last               1508
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Darai-Pioz alkaline massif, Tajikistan'
_chemical_formula_sum
'Cs0.44 H20.16 Hf0.04 K0.48 Na7.04 Nb0.08 O70.08 Si24 Y0.68 Zr3.28'
_chemical_name_mineral           Yusupovite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0399
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5975
_cell_length_b                   14.1100
_cell_length_c                   14.4394
_cell_volume                     2974.093
_database_code_amcsd             0020332
_exptl_crystal_density_diffrn    2.712
_cod_data_source_file            inputs/fixed/downloads/05/05822.cif
_cod_data_source_block           05822
_cod_original_formula_sum
'Zr3.28 Y.68 Hf.04 Nb.08 Na7.04 Si24 Cs.44 K.48 O70.08 H20.16'
_cod_database_code               9017101
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
Zr1 0.25000 0.25000 0.50000 0.82000 0.00751 Zr 0
Y1 0.25000 0.25000 0.50000 0.16000 0.00751 Y 0
Hf1 0.25000 0.25000 0.50000 0.02000 0.00751 Hf 0
Nb1 0.25000 0.25000 0.50000 0.04000 0.00751 Nb 0
Zr2 0.25000 0.25000 0.00000 0.82000 0.00762 Zr 0
Y2 0.25000 0.25000 0.00000 0.18000 0.00762 Y 0
Na1 0.26322 0.24852 0.75107 0.95000 0.03480 Na 0
Na2 0.26580 0.00000 0.96410 0.84000 0.04210 Na 0
Na3 0.22890 0.00000 0.46040 0.78000 0.05320 Na 0
Si1 0.40226 0.10964 0.12184 1.00000 0.01024 Si 0
Si2 0.09773 0.10957 0.62292 1.00000 0.01015 Si 0
Si3 0.11967 0.11179 0.83638 1.00000 0.01068 Si 0
Si4 0.37685 0.11193 0.33527 1.00000 0.01102 Si 0
Si5 0.04951 0.23600 0.14315 1.00000 0.01065 Si 0
Si6 0.45223 0.23339 0.64091 1.00000 0.01080 Si 0
Cs1 0.15460 0.00000 0.10720 0.06000 0.04000 Cs 0
K1 0.15460 0.00000 0.10720 0.06000 0.04000 K 0
K2 0.14540 0.00000 0.38710 0.10000 0.05620 K 0
Cs2 0.14540 0.00000 0.38710 0.08000 0.05620 Cs 0
Cs3 0.34900 0.00000 0.59750 0.08000 0.05700 Cs 0
K3 0.34900 0.00000 0.59750 0.08000 0.05700 K 0
O1 0.42304 0.24713 0.74887 1.00000 0.02210 O 0
O2 0.12710 0.00000 0.85780 1.00000 0.02060 O 0
O3 0.32442 0.13087 0.04805 1.00000 0.01690 O 0
O4 0.14180 0.21603 0.08931 1.00000 0.01870 O 0
O5 0.36157 0.21273 0.58484 1.00000 0.02020 O 0
O6 0.36890 0.00000 0.35650 1.00000 0.02160 O 0
O7 0.43570 0.00000 0.11890 1.00000 0.02000 O 0
O8 -0.00603 0.32790 0.10747 1.00000 0.01950 O 0
O9 0.01651 0.14345 0.86301 1.00000 0.02160 O 0
O10 0.17591 0.13037 0.54935 1.00000 0.01730 O 0
O11 0.06360 0.00000 0.61970 1.00000 0.01960 O 0
O12 0.50610 0.32775 0.60866 1.00000 0.01990 O 0
O13 0.52078 0.14284 0.63442 1.00000 0.02190 O 0
O14 0.36265 0.13228 0.22537 1.00000 0.02060 O 0
O15 0.13732 0.13192 0.72676 1.00000 0.02070 O 0
O16 0.19624 0.16703 0.89243 1.00000 0.01910 O 0
O17 0.29891 0.16735 0.38874 1.00000 0.02020 O 0
Wat1 0.51810 0.00000 0.48510 0.50000 0.05000 O 2
Wat2 0.35340 0.02490 0.80960 0.42000 0.05000 O 2
Wat3 0.35520 0.00000 0.89950 0.50000 0.05000 O 2
Wat4 0.14380 0.00000 0.31200 0.78000 0.05000 O 2
Wat5 0.35560 0.00000 0.85990 0.48000 0.05000 O 2
Wat6 0.13860 0.00000 0.07740 0.84000 0.05000 O 2
Wat7 0.00000 0.00000 0.00000 0.28000 0.05000 O 2
Wat8 0.37080 0.00000 0.55750 0.40000 0.05000 O 2
Wat9 0.33380 0.00000 0.63380 0.36000 0.05000 O 2
Wat10 0.17300 0.01700 0.15600 0.10000 0.05000 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:45+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 0020332
