#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/08/9000877.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_9000877
loop_
_publ_author_name
'Swanson, D. K.'
'Prewitt, C. T.'
_publ_section_title
;
 The crystal structure of K2SiSi3O9
 Note: B(1,2) for K and Si1 have been changed to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              581
_journal_page_last               585
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'K2 O9 Si4'
_chemical_name_mineral           Wadeite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.612
_cell_length_b                   6.612
_cell_length_c                   9.510
_cell_formula_units_Z            2
_cell_volume                     360.062
_database_code_amcsd             0000896
_exptl_crystal_density_diffrn    3.086
_cod_original_formula_sum        'K2 Si4 O9'
_cod_database_code               9000877
_amcsd_formula_title             K2SiSi3O9
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
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
K 0.02349 0.02349 0.01196 0.01174 0.00000 0.00000
Si1 0.00744 0.00744 0.00316 0.00372 0.00000 0.00000
Si2 0.00359 0.00440 0.00431 0.00201 0.00000 0.00000
O1 0.00508 0.00663 0.01310 0.00364 0.00000 0.00000
O2 0.00865 0.00799 0.00641 0.00384 -0.00389 -0.00226
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.33333 0.66667 0.05778
Si1 0.00000 0.00000 0.00000
Si2 0.36532 0.23343 0.25000
O1 0.49150 0.07339 0.25000
O2 0.23203 0.20907 0.10611
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000896
