#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9009561
loop_
_publ_author_name
'Rosenberg K A'
'Rastsvetaeva R K'
'Pekov I V'
'Chukanov N V'
'Verin I A'
_publ_section_title
;
 Crystal structure of Sr-rich tsepinite
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              784
_journal_page_last               787
_journal_volume                  393
_journal_year                    2003
_chemical_formula_sum
'Ba0.14 Ca0.2 H19.34 K0.42 Na0.2 Nb1.2 O32.02 Si8 Sr0.64 Ti2.8'
_chemical_name_mineral           Tsepinite-K
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.28
_cell_angle_gamma                90
_cell_length_a                   14.490
_cell_length_b                   14.23
_cell_length_c                   7.881
_cell_volume                     1444.267
_[local]_cod_chemical_formula_sum_orig
'K.42 Na.2 Ca.2 (Ti2.8 Nb1.2) Sr.64 Si8 O32.02 Ba.14 H19.34'
_cod_database_code               9009561
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,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 0.49900 0.19100 -0.00600 0.21000 0.03300
Na 0.45200 0.14100 0.82500 0.10000 0.01400
Ca 0.45200 0.14100 0.82500 0.10000 0.01400
Ti1 0.00000 0.24060 0.50000 0.70000 0.02490
Nb1 0.00000 0.24060 0.50000 0.30000 0.02490
Ti2 0.24270 0.24770 0.48250 0.70000 0.02960
Nb2 0.24270 0.24770 0.48250 0.30000 0.02960
Sr1 0.00060 0.00000 0.47300 0.20000 0.01800
Sr2 0.24600 0.00000 0.48600 0.14000 0.02700
Sr3 0.92060 0.24010 -0.00400 0.15000 0.03800
Si1 0.19910 0.10980 0.78330 1.00000 0.01000
Si2 0.79790 0.11050 0.19780 1.00000 0.02500
Si3 0.30850 0.10880 0.22110 1.00000 0.01900
Si4 0.68460 0.11100 0.74670 1.00000 0.01400
O1 0.24400 0.12860 0.00800 1.00000 0.03700
O2 0.76100 0.13200 0.98100 1.00000 0.05800
O3 0.26660 0.16040 0.70000 1.00000 0.02900
O4 0.72630 0.17410 0.27300 1.00000 0.03900
O5 0.09930 0.23980 0.38900 1.00000 0.00800
O6 0.90400 0.23600 0.59300 1.00000 0.06100
O7 0.19800 0.00000 0.74200 1.00000 0.08700
O8 0.77600 0.00000 0.21900 1.00000 0.02800
O9 0.42330 0.15800 0.30500 1.00000 0.05100
O10 0.58320 0.17560 0.69100 1.00000 0.02800
O11 0.25100 0.13200 0.34200 1.00000 0.05200
O12 0.74990 0.14630 0.64600 1.00000 0.03000
O13 0.32200 0.00000 0.25000 1.00000 0.12000
O14 0.65450 0.00000 0.72800 1.00000 0.01200
O15 0.08490 0.13080 0.66100 1.00000 0.01800
O16 0.92040 0.14800 0.30900 1.00000 0.06600
Ba1 0.44200 0.00000 0.69600 0.04000 0.07500
Wat1 0.44200 0.00000 0.69600 0.34000 0.07500
Ba2 0.58600 0.00000 0.26800 0.03000 0.05500
Wat2 0.58600 0.00000 0.26800 0.11000 0.05500
Ba3 0.91600 0.00000 0.66600 0.07000 0.04900
Wat3 0.91600 0.00000 0.66600 0.31000 0.04900
Wat4 0.11200 0.00000 0.31100 0.38000 0.05900
Wat5 0.54600 0.09000 0.14900 0.36000 0.04400
Wat6 0.00100 0.16200 0.01200 0.40000 0.06100
Wat7 0.48000 0.15500 0.97300 0.20000 0.04000
Wat8 0.47500 0.04100 0.77800 0.11000 0.04800
Wat9 0.97900 0.08900 0.86000 0.22000 0.03100
Wat10 0.58800 0.26500 0.99000 0.15000 0.02500