#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017085.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_9017085
loop_
_publ_author_name
'Fregola, R. A.'
'Skogby, H.'
'Bosi, F.'
'D'Ippolito V'
'Andreozzi, G. B.'
'Halenius, U.'
_publ_section_title
;
 Optical absorption spectroscopy study of the causes for color variations in natural
 Fe-bearing gahnite: Insights from iron valency and site distribution data
 Note: Sample Sp2781_6c
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2187
_journal_page_last               2195
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Migiandone mine, Val d'Ossola, Italy'
_chemical_formula_sum            'Al1.92 Fe0.35 Mg0.03 O4 Zn0.7'
_chemical_name_mineral           Gahnite
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1103
_cell_length_b                   8.1103
_cell_length_c                   8.1103
_cell_volume                     533.471
_database_code_amcsd             0020411
_exptl_crystal_density_diffrn    4.528
_cod_data_source_file            inputs/fixed/downloads/05/05806.cif
_cod_data_source_block           05806
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Zn.7 Fe.35 Al1.92 Mg.03 O4'
_cod_database_code               9017085
loop_
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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
ZnT 0.12500 0.12500 0.12500 0.70000 0.00611
FeT1 0.12500 0.12500 0.12500 0.25000 0.00611
FeT2 0.12500 0.12500 0.12500 0.05000 0.00611
AlM 0.50000 0.50000 0.50000 0.96000 0.00510
Fe3+M 0.50000 0.50000 0.50000 0.00500 0.00510
MgM 0.50000 0.50000 0.50000 0.01500 0.00510
Fe2+M 0.50000 0.50000 0.50000 0.02000 0.00510
O 0.26440 0.26440 0.26440 1.00000 0.00510
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:21+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'FeT'  converted to 'FeT1'
duplicated label 'FeT' at index 2 converted to 'FeT2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020411
