#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002676.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_9002676
loop_
_publ_author_name
'Barbier, J.'
'Grew, E. S.'
'Halenius, E.'
'Halenius, U.'
'Yates, M. G.'
_publ_section_title
;
 The role of iron and cation order in the crystal chemistry of surinamite,
 (Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic,
 and optical spectroscopic study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              501
_journal_page_last               513
_journal_volume                  87
_journal_year                    2002
_chemical_formula_structural     (Mg,Fe)3Al4BeSi3O16
_chemical_formula_sum            'Al3.605 Be Fe1.125 Mg2.27 O16 Si3'
_chemical_name_mineral           Surinamite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.30
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.915
_cell_length_b                   11.368
_cell_length_c                   9.617
_cell_volume                     1023.050
_database_code_amcsd             0002765
_exptl_crystal_density_diffrn    3.665
_cod_original_formula_sum        'Mg2.27 Fe1.125 Al3.605 Be Si3 O16'
_cod_database_code               9002676
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2-z
1/2+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_occupancy
_atom_site_U_iso_or_equiv
Mg1 0.47690 0.65771 0.25890 0.57000 ?
Fe1 0.47690 0.65771 0.25890 0.43000 ?
Fe2 0.50136 0.37756 0.26862 0.23000 ?
Al2 0.50136 0.37756 0.26862 0.77000 ?
Fe3 0.50233 0.11433 0.25462 0.12000 ?
Al3_1 0.50233 0.11433 0.25462 0.88000 ?
Mg4 0.25000 0.25304 0.25000 0.91000 ?
Fe4 0.25000 0.25304 0.25000 0.09000 ?
Mg5 0.25000 0.96605 0.25000 0.89000 ?
Fe5 0.25000 0.96605 0.25000 0.11000 ?
Fe6 0.75000 0.51185 0.25000 0.03000 ?
Al6 0.75000 0.51185 0.25000 0.97000 ?
Mg7 0.75000 0.25557 0.25000 0.72000 ?
Fe7 0.75000 0.25557 0.25000 0.28000 ?
Mg8 0.75000 0.97415 0.25000 0.88000 ?
Fe8 0.75000 0.97415 0.25000 0.12000 ?
Fe9 0.00000 0.50000 0.50000 0.06000 ?
Al9 0.00000 0.50000 0.50000 0.94000 ?
Be1 0.32370 0.75235 0.45699 0.97000 ?
Si1 0.32370 0.75235 0.45699 0.03000 ?
Si2 0.07701 0.88375 0.44837 1.00000 ?
Al3_2 0.30667 0.50194 0.43710 0.03000 ?
Si3 0.30667 0.50194 0.43710 0.97000 ?
Si4 0.56921 0.87998 0.44768 1.00000 ?
Be5 0.83025 0.74469 0.45266 0.03000 ?
Al5 0.83025 0.74469 0.45266 0.97000 ?
O1 0.11660 0.99888 0.37094 1.00000 ?
O2 0.61422 0.99433 0.37211 1.00000 ?
O3 0.87653 0.11306 0.37006 1.00000 ?
O4 0.37590 0.11535 0.37102 1.00000 ?
O5 0.90338 0.86363 0.38764 1.00000 ?
O6 0.39921 0.85516 0.38787 1.00000 ?
O7 0.61033 0.24682 0.36261 1.00000 ?
O8 0.64468 0.76550 0.39776 1.00000 ?
O9 0.10797 0.25107 0.35475 1.00000 0.00620
O10 0.14979 0.76909 0.40325 1.00000 0.00700
O11 0.35862 0.62618 0.39168 1.00000 0.00700
O12 0.37004 0.39300 0.36835 1.00000 ?
O13 0.88128 0.61979 0.37268 1.00000 ?
O14 0.88404 0.40002 0.35400 1.00000 ?
O15 0.63220 0.50604 0.37974 1.00000 ?
O16 0.12766 0.49863 0.38238 1.00000 ?
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
;
2024-08-07T19:38:50+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al3'  converted to 'Al3_1'
duplicated label 'Al3' at index 21 converted to 'Al3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002765
