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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010228.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_9010228
loop_
_publ_author_name
'Dzikowski, T. J.'
'Groat, L. A.'
'Grew, E. S.'
_publ_section_title
;The geometric effects of VFe2+ for VMg substitution on the crystal structures
 of the grandidierite-ominelite series Sample: G8 Locality: Long Lake,
 Larsemann Hills, Antarctica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              863
_journal_page_last               872
_journal_paper_doi               10.2138/am.2007.2275
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        'Long Lake, Larsemann Hills, Antarctica'
_chemical_formula_sum            'Al3 B Fe0.126 Mg0.874 O9 Si'
_chemical_name_mineral           Grandidierite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.3330
_cell_length_b                   10.9858
_cell_formula_units_Z            4
_cell_length_c                   5.7667
_cell_volume                     654.614
_database_code_amcsd             0004349
_exptl_crystal_density_diffrn    2.964
_cod_original_formula_sum        '(Mg.874 Fe.126) Al3 B Si O9'
_cod_database_code               9010228
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-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
Mg 0.09262 0.21906 0.25000 0.87400 0.00680
Fe 0.09262 0.21906 0.25000 0.12600 0.00680
Al1 0.00000 0.00000 0.00000 1.00000 0.00530
Al2 0.50000 0.00000 0.00000 1.00000 0.00540
Al3 0.22643 0.44799 0.25000 1.00000 0.00500
B 0.25120 0.00040 0.75000 1.00000 0.00790
Si 0.43370 0.26325 0.25000 1.00000 0.00540
O1 0.27560 0.28830 0.25000 1.00000 0.00880
O2 0.11830 0.02220 0.25000 1.00000 0.00670
O3 0.12110 -0.00330 0.75000 1.00000 0.00710
O4 0.47380 0.12020 0.25000 1.00000 0.00770
O5 0.54650 0.09990 0.75000 1.00000 0.00650
O6 -0.00756 0.17090 -0.02270 1.00000 0.00780
O7 0.18059 0.50118 -0.04520 1.00000 0.00840
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004349
