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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/9/01/02/9010227.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_9010227
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: G17 Locality: Madagascar
;
_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        Madagascar
_chemical_formula_sum            'Al3 B Fe0.024 Mg0.976 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                   10.3250
_cell_length_b                   10.9575
_cell_length_c                   5.7600
_cell_formula_units_Z            4
_cell_volume                     651.664
_database_code_amcsd             0004348
_exptl_crystal_density_diffrn    2.945
_cod_original_formula_sum        '(Mg.976 Fe.024) Al3 B Si O9'
_cod_database_code               9010227
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 0.09183 0.21910 0.25000 0.97600 0.00680
Fe 0.09183 0.21910 0.25000 0.02400 0.00680
Al1 0.00000 0.00000 0.00000 1.00000 0.00520
Al2 0.50000 0.00000 0.00000 1.00000 0.00550
Al3 0.22634 0.44791 0.25000 1.00000 0.00530
B 0.25120 0.00030 0.75000 1.00000 0.00720
Si 0.43356 0.26330 0.25000 1.00000 0.00560
O1 0.27500 0.28820 0.25000 1.00000 0.00840
O2 0.11860 0.02240 0.25000 1.00000 0.00610
O3 0.12100 -0.00350 0.75000 1.00000 0.00670
O4 0.47380 0.11990 0.25000 1.00000 0.00720
O5 0.54650 0.10020 0.75000 1.00000 0.00610
O6 -0.00731 0.17099 -0.02270 1.00000 0.00750
O7 0.18068 0.50112 -0.04520 1.00000 0.00790
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004348
