#------------------------------------------------------------------------------
#$Date: 2023-05-18 11:25:40 +0200 (Thu 18 de May de 2023) $
#$Revision: 283857 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/26/9002661.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_9002661
loop_
_publ_author_name
'Fischer, R. X.'
'Schmucker, M.'
'Angerer, P.'
'Schneider, H.'
_publ_section_title
;
 Crystal structures of Na and K aluminate mullites
 Sample: K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1513
_journal_page_last               1518
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al3 K0.335 O4.665'
_chemical_name_mineral           Mullite
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6934
_cell_length_b                   7.6727
_cell_length_c                   2.93231
_cell_volume                     173.092
_database_code_amcsd             0002750
_exptl_crystal_density_diffrn    3.236
_cod_original_formula_sum        'K.335 Al3 O4.665'
_cod_database_code               9002661
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-y,z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.50000 0.50000 0.33500 0.03420 K 0
Al1 0.00000 0.00000 0.00000 1.00000 0.01292 Al 0
AlT 0.15430 0.33000 0.50000 0.66750 0.01039 Al 0
AlT* 0.26780 0.19180 0.50000 0.33250 0.01140 Al 0
Oab 0.36220 0.41780 0.50000 1.00000 0.01900 O 0
Oc* 0.44120 0.05250 0.50000 0.33250 0.00507 O 0
Od 0.13460 0.20780 0.00000 1.00000 0.01520 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
;
2023-05-18T11:37:20+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 0002750
