#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010159.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_9010159
loop_
_publ_author_name
'Popović, J.'
'Tkalčec, E.'
'Gržeta, B.'
'Kurajica, S.'
'Schmauch, J.'
_publ_section_title
;
 Cobalt incorporation in mullite
 Sample: MU0
;
_journal_name_full               'American Mineralogist'
_journal_page_first              408
_journal_page_last               411
_journal_paper_doi               10.2138/am.2007.2114
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum            'Al2.28 O4.86 Si0.72'
_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                   7.5520
_cell_length_b                   7.6872
_cell_length_c                   2.8843
_cell_volume                     167.444
_database_code_amcsd             0004280
_exptl_crystal_density_diffrn    3.163
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-28
;
_cod_original_formula_sum        'Al2.28 Si.72 O4.86'
_cod_database_code               9010159
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
AlM1 Al 0.00000 0.00000 0.00000 1.00000 0.00241 0
AlT Al 0.14930 0.34060 0.50000 0.50000 0.00456 0
SiT Si 0.14930 0.34060 0.50000 0.36000 0.00456 0
AlT* Al 0.26400 0.20400 0.50000 0.14000 0.00545 0
Oab O 0.35830 0.42190 0.50000 1.00000 0.00304 0
Od O 0.12730 0.22010 0.00000 1.00000 0.00570 0
Oc O 0.50000 0.00000 0.50000 0.58000 0.01418 0
Oc* O 0.45200 0.04400 0.50000 0.14000 0.01621 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
;
2023-05-18T08:43:17+03:00
;Derived 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 0004280
