#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016220.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_9016220
loop_
_publ_author_name
'Zubkova, N. V.'
'Filinchuk, Y. E.'
'Pekov, I. V.'
'Pushcharovsky, D. Y.'
'Gobechiya, E. R.'
_publ_section_title
;
 Crystal structures of shlykovite and cryptophyllite: comparative crystal
 chemistry of phyllosilicate minerals of the mountainite family
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              547
_journal_page_last               555
_journal_paper_doi               10.1127/0935-1221/2010/0022-2041
_journal_volume                  22
_journal_year                    2010
_chemical_compound_source
'Mount Rasvumchorr, Khibiny alkaline intrusion, Kola Peninsula, Russia'
_chemical_formula_sum            'Ca H7 K O13 Si4'
_chemical_name_mineral           Shlykovite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.597
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4897
_cell_length_b                   6.9969
_cell_length_c                   26.714
_cell_volume                     1209.121
_database_code_amcsd             0017556
_exptl_crystal_density_diffrn    2.233
_cod_original_formula_sum        'K Ca Si4 O13 H7'
_cod_database_code               9016220
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K -0.25330 0.86630 0.37057 0.03910 K 0
Ca 0.01890 0.83920 0.24336 0.02100 Ca 0
Si1 0.00110 0.84470 0.08283 0.01900 Si 0
Si2 0.23180 0.06400 0.35444 0.02050 Si 0
Si3 0.40830 0.84470 0.15613 0.02150 Si 0
Si4 0.23500 0.62650 0.35640 0.01960 Si 0
O1 -0.08970 0.04960 0.10050 0.04300 O 0
O2 0.54820 0.65250 0.15620 0.03170 O 0
O3 0.14680 0.16890 0.40400 0.02850 O 0
O-H4 -0.03400 0.15580 -0.02330 0.03320 O 1
O5 0.28100 0.84910 0.37300 0.02300 O 0
O6 0.12560 0.60190 0.30120 0.02590 O 0
O7 0.33150 0.89410 0.21010 0.02770 O 0
O8 0.06490 0.07530 0.30730 0.02970 O 0
O9 0.22700 0.80100 0.11360 0.03900 O 0
O10 0.53900 0.01910 0.13350 0.02730 O 0
Wat1 -0.32520 0.77240 0.27310 0.04200 O 2
Wat2 -0.26500 0.60100 -0.02650 0.11600 O 2
Wat3 0.35280 0.68230 -0.01430 0.03900 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
;
2023-05-10T18:56:49+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 0017556
