#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/73/9007382.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_9007382
loop_
_publ_author_name
'Xu, H.'
'Navrotsky, A.'
'Balmer, M. L.'
'Su, Y.'
_publ_section_title
;
 Crystal-chemical and energetic systematics of wadeite-type phases
 A2BSi3O9 (A = K, Cs; B = Si, Ti, Zr)
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              426
_journal_page_last               435
_journal_paper_doi               10.1007/s00269-005-0017-2
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'K2 O9 Si3 Zr'
_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_formula_units_Z            2
_cell_length_a                   6.9360
_cell_length_b                   6.9360
_cell_length_c                   10.1822
_cell_volume                     424.219
_database_code_amcsd             0008975
_exptl_crystal_density_diffrn    3.113
_cod_original_formula_sum        'K2 Zr Si3 O9'
_cod_database_code               9007382
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
KA 0.33333 0.66667 0.05840 0.01980 K 0
ZrB 0.00000 0.00000 0.00000 0.00700 Zr 0
Si 0.38920 0.25840 0.25000 0.00580 Si 0
O1 0.48800 0.09000 0.25000 0.01120 O 0
O2 0.25850 0.24290 0.11770 0.01120 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:19:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008975
