#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007636.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_9007636
loop_
_publ_author_name
'Bissert, G.'
_publ_section_title
;
 Verfeinerung der struktur von tinaksit, Ca2K2NaTiO[Si7O18(OH)]
 Note: z-coordinate of Si4 adjusted to match reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              259
_journal_page_last               263
_journal_paper_doi               10.1107/S0567740880003068
_journal_volume                  36
_journal_year                    1980
_chemical_formula_sum            'Ca2 H K2 Na O20 Si7 Ti'
_chemical_name_mineral           Tinaksite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.91
_cell_angle_beta                 99.3
_cell_angle_gamma                92.76
_cell_length_a                   10.377
_cell_length_b                   12.166
_cell_length_c                   7.059
_cell_formula_units_Z            2
_cell_volume                     878.187
_database_code_amcsd             0009701
_exptl_crystal_density_diffrn    2.824
_cod_original_cell_volume        878.188
_cod_original_formula_sum        'K2 Na Ca2 Ti Si7 O20 H'
_cod_database_code               9007636
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_U_iso_or_equiv
K1 0.65630 0.89910 0.77710 ?
K2 0.55220 0.64950 0.27130 ?
Na 0.02220 0.88960 0.38880 ?
Ca1 0.12100 0.59320 0.91140 ?
Ca2 0.12400 0.57960 0.40920 ?
Ti 0.01310 0.89920 0.89710 ?
Si1 0.12970 0.30870 0.87370 ?
Si2 0.12860 0.30100 0.42570 ?
Si3 0.31550 0.41640 0.19820 ?
Si4 0.68280 0.18190 -0.00350 ?
Si5 0.68890 0.18840 0.56900 ?
Si6 0.60270 0.35150 0.26800 ?
Si7 0.72350 0.01050 0.28070 ?
O1 0.27480 0.34540 0.99720 ?
O2 0.08000 0.19360 0.94850 ?
O3 0.03360 0.40680 0.87260 ?
O4 0.16380 0.28350 0.65780 ?
O5 0.08100 0.18230 0.33440 ?
O6 0.03070 0.39820 0.37990 ?
O7 0.27250 0.33930 0.36810 ?
O8 0.25790 0.53420 0.19020 ?
O9 0.47530 0.42600 0.23940 ?
O10 0.59360 0.27670 0.07060 ?
O11 0.64290 0.06520 0.08900 ?
O12 0.83450 0.21430 0.05880 ?
O13 0.63160 0.17050 0.76750 ?
O14 0.83140 0.24120 0.59270 ?
O15 0.67370 0.06490 0.46710 ?
O16 0.58270 0.26540 0.43910 ?
O17 0.73210 0.42790 0.30790 ?
O18 0.67060 0.88270 0.27310 ?
O19 0.87790 0.02650 0.28890 ?
O20 0.90050 0.01200 0.88030 ?
H 0.28220 0.15830 0.70810 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009701
