#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008397.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_9008397
loop_
_publ_author_name
'Rozhdestvenskaya, I. V.'
'Nikishova, L. V.'
'Lazebnik Yu, D.'
'Lazebnik, K. A.'
_publ_section_title
;The crystal structure of tokkoite and its relation to the structure of
 tinaksite Locality: Murun massif, southwestern Yakutia, Russia Note:
 anisotropic temperature factors taken from ICSD
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              195
_journal_page_last               204
_journal_volume                  189
_journal_year                    1989
_chemical_compound_source        'Murun massif, southwestern Yakutia, Russia'
_chemical_formula_sum
'Ca3.43 F0.61 Fe0.15 H1.39 K1.85 Mg0.06 Mn0.08 Na0.15 O19.39 Si7 Ti0.13'
_chemical_name_mineral           Tokkoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.92
_cell_angle_beta                 99.75
_cell_angle_gamma                92.89
_cell_formula_units_Z            2
_cell_length_a                   10.438
_cell_length_b                   12.511
_cell_length_c                   7.112
_cell_volume                     914.152
_database_code_amcsd             0010996
_exptl_crystal_density_diffrn    2.738
_cod_original_formula_sum
'K1.85 Ca3.43 Ti.13 Na.15 Fe.15 Mn.08 Mg.06 Si7 O19.39 F.61 H1.39'
_cod_database_code               9008397
loop_
_space_group_symop_operation_xyz
x,y,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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.31890 0.11550 0.20800 0.85000 0.03546 K 0
K2 0.44190 0.35640 0.73230 1.00000 0.02064 K 0
Ca1 0.02440 -0.11760 -0.11510 0.87000 0.01393 Ca 0
Ti1 0.02440 -0.11760 -0.11510 0.13000 0.01393 Ti 0
Ca2 0.00770 -0.11880 0.37480 0.85000 0.01203 Ca 0
Na2 0.00770 -0.11880 0.37480 0.15000 0.01203 Na 0
Ca3 0.12080 0.58720 -0.09200 0.85500 0.00963 Ca 0
Fe3 0.12080 0.58720 -0.09200 0.07500 0.00963 Fe 0
Mn3 0.12080 0.58720 -0.09200 0.04000 0.00963 Mn 0
Mg3 0.12080 0.58720 -0.09200 0.03000 0.00963 Mg 0
Ca4 0.12410 0.58310 0.40420 0.85500 0.01102 Ca 0
Fe4 0.12410 0.58310 0.40420 0.07500 0.01102 Fe 0
Mn4 0.12410 0.58310 0.40420 0.04000 0.01102 Mn 0
Mg4 0.12410 0.58310 0.40420 0.03000 0.01102 Mg 0
Si1 0.31960 0.80960 0.41910 1.00000 0.01153 Si 0
Si2 0.32410 -0.18910 -0.01040 1.00000 0.01191 Si 0
Si3 0.13550 0.31340 -0.12030 1.00000 0.01039 Si 0
Si4 0.13280 0.31190 0.43470 1.00000 0.00925 Si 0
Si5 0.31780 0.42110 0.20180 1.00000 0.00937 Si 0
Si6 0.28420 -0.01670 0.69490 1.00000 0.01330 Si 0
Si7 0.40100 0.64840 0.72480 1.00000 0.01077 Si 0
O2 0.27780 0.35000 0.00620 1.00000 0.01165 O 0
O3 0.27270 0.34600 0.37160 1.00000 0.01241 O 0
O4 0.47530 0.42740 0.24670 1.00000 0.00836 O 0
O5 0.09360 0.19380 -0.06740 1.00000 0.01976 O 0
O6 0.17300 0.76560 0.39410 1.00000 0.00861 O 0
O7 0.13110 -0.02580 0.65990 1.00000 0.01874 O 0
O8 0.34870 -0.07240 -0.10230 1.00000 0.01760 O 0
O9 0.34280 -0.07430 0.52200 1.00000 0.01267 O 0
O10 0.38110 0.82340 0.22040 1.00000 0.01444 O 0
O11 0.41860 0.72630 0.54260 1.00000 0.01355 O 0
O12 0.42050 0.72770 0.91290 1.00000 0.01836 O 0
O13 0.17140 0.30580 0.66900 1.00000 0.01773 O 0
O14 0.17770 0.76880 -0.06260 1.00000 0.01684 O 0
O15 0.08300 0.19480 0.36460 1.00000 0.01925 O 0
O16 0.03340 0.40520 0.88470 1.00000 0.00760 O 0
O17 0.03150 0.40360 0.37860 1.00000 0.01191 O 0
O18 0.26970 0.57800 0.69450 1.00000 0.01026 O 0
O19 0.26100 0.53520 0.18910 1.00000 0.01254 O 0
O-h1 0.34050 0.10730 0.70220 1.00000 0.02178 O 0
F20 0.10010 0.98100 0.15040 0.61000 0.03002 F 0
O-H20 0.10010 0.98100 0.15040 0.39000 0.03002 O 1
H 0.40300 0.10400 0.73000 1.00000 0.04306 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:19+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:12+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'OH20' -> 'O-H20'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010996
