#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/73/9017349.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_9017349
loop_
_publ_author_name
'Andrade, M. B.'
'Doell, D.'
'Downs, R. T.'
'Yang, H.'
_publ_section_title
;
 Redetermination of katayamalite, KLi3Ca7Ti2(SiO3)12(OH)2
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i41
_journal_page_last               i41
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source
'Iwagi Island, Inland Sea, Ehime Prefecture, Japan'
_chemical_formula_sum
'Ca7 F0.4 Fe0.04 H1.4 K0.89 Li3 Na0.12 O37.4 Si12 Sn0.02 Ti1.8 Zr0.14'
_chemical_name_mineral           Katayamalite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.396
_cell_angle_gamma                90
_cell_length_a                   16.9093
_cell_length_b                   9.7287
_cell_length_c                   20.9019
_cell_formula_units_Z            4
_cell_volume                     3179.122
_database_code_amcsd             0019864
_exptl_crystal_density_diffrn    2.898
_cod_data_source_file            inputs/fixed/downloads/12/12206.cif
_cod_data_source_block           12206
_cod_original_formula_sum
'K.89 Na.12 Li3 Ca7 (Ti1.8 Zr.14 Fe.04 Sn.02) Si12 O37.4 F.4 H1.4'
_cod_database_code               9017349
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
K 0.00000 0.07120 0.25000 0.89000 0.03610
Na 0.00000 0.07120 0.25000 0.12000 0.03610
Li1 0.50000 0.08350 0.25000 1.00000 0.01670
Li2 0.24580 0.31800 0.24860 1.00000 0.01850
Ca1 0.22009 -0.07260 0.51311 1.00000 0.01101
Ca2 0.14530 0.28347 0.50710 1.00000 0.01108
Ca3 0.07248 0.63859 0.50005 1.00000 0.01062
Ca4 0.00000 0.00000 0.50000 1.00000 0.01050
Ti 0.33450 0.07041 0.25164 0.90000 0.00591
Zr 0.33450 0.07041 0.25164 0.07000 0.00591
Fe 0.33450 0.07041 0.25164 0.02000 0.00591
Sn 0.33450 0.07041 0.25164 0.01000 0.00591
Si1 0.61419 0.26505 0.36044 1.00000 0.00846
Si2 0.43082 0.32346 0.35974 1.00000 0.00856
Si3 0.36872 0.63501 0.35927 1.00000 0.00838
Si4 0.49109 0.88012 0.36047 1.00000 0.00828
Si5 0.67395 0.81556 0.35909 1.00000 0.00837
Si6 0.73864 0.50791 0.36208 1.00000 0.00839
O1 0.65854 0.40272 0.34511 1.00000 0.01480
O2 0.65931 0.22314 0.44096 1.00000 0.01230
O3 0.61303 0.14415 0.30807 1.00000 0.01220
O4 0.51486 0.31007 0.34026 1.00000 0.01390
O5 0.35276 0.23886 0.30523 1.00000 0.01180
O6 0.45262 0.28303 0.43917 1.00000 0.01430
O7 0.40985 0.48821 0.35090 1.00000 0.01630
O8 0.27342 0.65293 0.30411 1.00000 0.01330
O9 0.37854 0.65030 0.43848 1.00000 0.01390
O10 0.42704 0.74837 0.34065 1.00000 0.01390
O11 0.52072 0.92080 0.44086 1.00000 0.01240
O12 0.44828 0.00452 0.30824 1.00000 0.01170
O13 0.57262 0.82069 0.34535 1.00000 0.01510
O14 0.72871 0.85392 0.43847 1.00000 0.01360
O15 0.69498 0.90701 0.30395 1.00000 0.01200
O16 0.69232 0.65696 0.34465 1.00000 0.01530
O17 0.78572 0.47659 0.30994 1.00000 0.01170
O18 0.80132 0.49800 0.44276 1.00000 0.01270
O19 0.10128 0.06920 0.45750 0.70000 8.01320
F19 0.10128 0.06920 0.45750 0.20000 3.01320
H1 0.09700 0.07400 0.42380 0.70000 8.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019864
