#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001050.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_9001050
loop_
_publ_author_name
'Ghose, S.'
'Sen Gupta, P. K.'
'Campana, C. F.'
_publ_section_title
;Symmetry and crystal structure of monteregianite, Na4K2Y2Si16O38.10H2O, a
 double-sheet silicate with zeolitic properties Note: Several bond lengths
 cannot be reproduced with this data, but the authors no longer have the
 original data, so they cannot check
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'K Na1.41 O23.13 Si8 Y'
_chemical_name_mineral           Monteregianite-(Y)
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.85
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.512
_cell_length_b                   23.956
_cell_length_c                   9.617
_cell_volume                     2186.475
_database_code_amcsd             0001072
_exptl_crystal_density_diffrn    2.294
_cod_original_formula_sum        'K Na1.41 Y Si8 O23.13'
_cod_database_code               9001050
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.06850 0.24880 0.57020 0.62000 K 0
K2 0.54100 0.24780 0.04700 0.38000 K 0
Na1 0.37130 0.49910 0.63120 0.95000 Na 0
Na2A 0.50000 0.50000 0.00000 0.47000 Na 0
Na2B 0.00000 0.50000 0.50000 0.45000 Na 0
YCe -0.25645 0.49845 0.74445 1.00000 Y 0
Si1 -0.26610 0.18159 0.73440 1.00000 Si 0
Si2A -0.49720 0.38752 0.22880 1.00000 Si 0
Si2B 0.22750 0.38831 -0.49310 1.00000 Si 0
Si3 -0.45480 0.38870 0.55240 1.00000 Si 0
Si4 -0.25530 0.31464 0.74650 1.00000 Si 0
Si5A 0.22690 0.11133 -0.49530 1.00000 Si 0
Si5B 0.49790 0.11160 0.22460 1.00000 Si 0
Si6 -0.45210 0.10614 0.55190 1.00000 Si 0
O1 -0.25880 0.24810 0.73580 1.00000 O 0
O2A -0.61830 0.34140 0.18820 1.00000 O 0
O2B 0.20290 0.33840 -0.60970 1.00000 O 0
O3 -0.39070 0.16460 0.62300 1.00000 O 0
O4A 0.12640 0.12770 -0.37110 1.00000 O 0
O4B -0.37690 0.12720 0.12740 1.00000 O 0
O5A -0.43490 0.37180 0.38910 1.00000 O 0
O5B 0.38270 0.37980 -0.41760 1.00000 O 0
O6A 0.45170 0.45010 0.21760 1.00000 O 0
O6B 0.21100 0.44910 0.44650 1.00000 O 0
O7 -0.40380 0.44940 0.58920 1.00000 O 0
O8 -0.37580 0.33900 0.64280 1.00000 O 0
O9A -0.27570 0.33200 0.90630 1.00000 O 0
O9B 0.89340 0.33430 -0.29890 1.00000 O 0
O10A -0.43790 0.11550 0.38520 1.00000 O 0
O10B 0.38430 0.10670 -0.41850 1.00000 O 0
O11A 0.68290 0.44280 -0.07990 1.00000 O 0
O11B -0.07780 0.44500 0.68890 1.00000 O 0
O12 -0.37040 0.05400 0.61130 1.00000 O 0
O13W1 0.84280 0.44800 0.34430 1.00000 O 0
O14W2 0.32380 0.45210 0.85700 1.00000 O 0
O15W3 0.62200 0.24920 0.35900 0.95000 O 0
O16W4 0.89100 0.18700 0.35600 0.46000 O 0
O17W5 0.38300 0.18200 0.86500 0.35000 O 0
O18W6 0.63300 0.75000 -0.61000 0.37000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:16:22+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 0001072
