#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009470.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_9009470
loop_
_publ_author_name
'Merlino, S.'
_publ_section_title
;
 The structure of reyerite, (Na,K)2Ca14Si22Al2O58(OH)8*6H2O
 Note: anisoU's from ICSD
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              247
_journal_page_last               256
_journal_paper_doi               10.1180/minmag.1988.052.365.12
_journal_volume                  52
_journal_year                    1988
_chemical_compound_source        'Niakornak, Greenland'
_chemical_formula_sum            'Al Ca7 H22 Na0.8 O36 Si11'
_chemical_name_mineral           Reyerite
_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            2
_cell_length_a                   9.765
_cell_length_b                   9.765
_cell_length_c                   19.0670
_cell_volume                     1574.554
_database_code_amcsd             0014486
_exptl_crystal_density_diffrn    2.601
_cod_original_formula_sum        'Na.8 Ca7 Si11 Al O36 H22'
_cod_database_code               9009470
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
Na1 0.00000 0.00000 0.43890 0.17000 0.08866 Na 0
Na2 0.54400 0.01200 0.49750 0.12000 0.08866 Na 0
Na3 0.10800 0.01400 0.48140 0.09000 0.08866 Na 0
Ca1 0.66667 0.33333 0.19300 1.00000 0.01102 Ca 0
Ca2 0.24370 0.05020 0.16980 1.00000 0.01254 Ca 0
Ca3 0.38620 0.47620 0.19710 1.00000 0.01115 Ca 0
Si1 0.20880 0.31450 0.03860 1.00000 0.00798 Si 0
Si2 0.33333 0.66667 0.05660 1.00000 0.00773 Si 0
Si3 0.36400 0.23750 0.32840 1.00000 0.01001 Si 0
Si4 0.12350 0.36680 0.32890 1.00000 0.00912 Si 0
Si5 0.66667 0.33333 0.41390 1.00000 0.00874 Si 0
Al 0.33333 0.66667 0.41430 1.00000 0.00861 Al 0
O1 0.21570 0.26220 0.11780 1.00000 0.01368 O 0
O2 0.49080 0.09700 0.13460 1.00000 0.01431 O 0
O3 0.13370 0.41360 0.24730 1.00000 0.01418 O 0
O4 0.41940 0.26780 0.24810 1.00000 0.01520 O 0
O5 0.00000 0.00000 0.21980 1.00000 0.01140 O 0
O6 0.33333 0.66667 0.14050 1.00000 0.01001 O 0
O7 0.26230 0.23810 -0.02330 1.00000 0.01406 O 0
O8 0.31760 0.50440 0.02530 1.00000 0.01634 O 0
O9 0.24610 0.30390 0.34390 1.00000 0.02102 O 0
O10 0.26690 0.04960 0.34600 1.00000 0.01963 O 0
O11 0.33333 0.66667 0.50380 1.00000 0.03331 O 0
O12 0.16250 0.50760 0.38260 1.00000 0.01849 O 0
O13 0.50850 0.32710 0.38380 1.00000 0.02254 O 0
Wat14 0.29010 0.01690 0.50210 0.35000 0.08866 O 2
Wat15 0.36760 0.02120 0.49960 0.45000 0.08866 O 2
Wat16 0.16700 -0.02700 0.50350 0.20000 0.08866 O 2
H1 0.50000 0.11400 0.08600 1.00000 0.03800 H 0
H2 0.00000 0.00000 0.27000 1.00000 0.03800 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
;
2023-05-18T11:40:24+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 0014486
