#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007589.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_9007589
loop_
_publ_author_name
'Merlino S'
_publ_section_title
;
 The crystal structure of wenkite
 Locality: Candoglia, Italy
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1262
_journal_page_last               1266
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            '(Ba3.5 K.5) (Ca5.5 Na.5) Si11 Al9 S3 O55 H'
_chemical_name_mineral           Wenkite
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   13.511
_cell_length_b                   13.511
_cell_length_c                   7.462
_cell_volume                     1179.671
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,z
-x+y,-x,-z
y,x,-z
-y,x-y,z
x-y,-y,z
x,y,-z
-x,-x+y,-z
-x+y,-x,z
y,x,z
-y,x-y,-z
x-y,-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
Ba1 0.00000 0.00000 0.50000 0.87500 ?
K1 0.00000 0.00000 0.50000 0.12500 ?
Ba2 0.39320 0.00000 0.50000 0.87500 ?
K2 0.39320 0.00000 0.50000 0.12500 ?
Ca1 0.49880 0.27430 0.00000 0.91670 ?
Na1 0.49880 0.27430 0.00000 0.08330 ?
Si1 0.26660 0.13360 0.21780 0.60000 0.01013
Al1 0.26660 0.13360 0.21780 0.40000 0.01013
Si2 0.43800 0.30080 0.50000 0.56000 0.00507
Al2 0.43800 0.30080 0.50000 0.44000 0.00507
Si3 0.66667 0.33333 0.39700 0.11000 0.00507
Al3 0.66667 0.33333 0.39700 0.39000 0.00507
S 0.52000 0.52000 0.00000 1.00000 0.01646
O1 0.29600 0.14500 0.00000 1.00000 0.00253
O2 0.39200 0.21500 0.31700 1.00000 0.01773
O3 0.21600 0.00000 0.29400 1.00000 0.01013
O4 0.17000 0.17000 0.27500 1.00000 0.01267
O5 0.39900 0.39900 0.50000 1.00000 0.02786
O6 0.58000 0.37800 0.50000 1.00000 0.01646
O7 0.66667 0.33333 0.17000 0.50000 0.03800
O-H7 0.66667 0.33333 0.17000 0.50000 0.03800
O8 0.42100 0.40200 -0.04900 0.25000 0.01140
O9 0.49200 0.60600 0.07400 0.25000 0.03293
O10 0.59900 0.55300 -0.15800 0.25000 0.02026
O11 0.59100 0.49900 0.15400 0.25000 0.03673
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.02913 0.02913 0.01918 0.01457 0.00000 0.00000
K1 0.02913 0.02913 0.01918 0.01457 0.00000 0.00000
Ba2 0.01040 0.01665 0.03836 0.00520 0.00000 0.00000
K2 0.01040 0.01665 0.03836 0.00520 0.00000 0.00000
Ca1 0.01734 0.02566 0.04372 0.00694 0.00000 0.00000
Na1 0.01734 0.02566 0.04372 0.00694 0.00000 0.00000