#------------------------------------------------------------------------------
#$Date: 2023-05-18 11:25:40 +0200 (Thu 18 de May de 2023) $
#$Revision: 283857 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/01/9010160.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_9010160
loop_
_publ_author_name
'Popovic, J.'
'Tkalcec, E.'
'Grzeta, B.'
'Kurajica, S.'
'Schmauch, J.'
_publ_section_title
;
 Cobalt incorporation in mullite
 Sample: MU1
;
_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            'Al2.25 Co0.015 O4.86 Si0.735'
_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                   7.5618
_cell_length_b                   7.6882
_cell_length_c                   2.8860
_cell_volume                     167.782
_database_code_amcsd             0004281
_exptl_crystal_density_diffrn    3.167
_cod_original_formula_sum        'Al2.25 Co.015 Si.735 O4.86'
_cod_database_code               9010160
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
AlM1 0.00000 0.00000 0.00000 0.98500 0.00367 Al 0
CoM1 0.00000 0.00000 0.00000 0.01500 0.00367 Co 0
AlT 0.14970 0.33980 0.50000 0.49250 0.00532 Al 0
SiT 0.14970 0.33980 0.50000 0.36750 0.00532 Si 0
AlT* 0.26400 0.20300 0.50000 0.14000 0.00519 Al 0
Oab 0.35810 0.42160 0.50000 1.00000 0.00279 O 0
Od 0.12890 0.22020 0.00000 1.00000 0.00507 O 0
Oc 0.50000 0.00000 0.50000 0.58000 0.01077 O 0
Oc* 0.44700 0.05600 0.50000 0.14000 0.01368 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
;
2023-05-18T11:40:53+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 0004281
