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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/9/01/02/9010230.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_9010230
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: G12 Locality: Zimbabwe
;
_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        Zimbabwe
_chemical_formula_sum            'Al3 B Fe0.274 Mg0.726 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                   10.3347
_cell_length_b                   11.0034
_cell_length_c                   5.7627
_cell_formula_units_Z            4
_cell_volume                     655.316
_database_code_amcsd             0004351
_exptl_crystal_density_diffrn    3.008
_cod_original_formula_sum        '(Mg.726 Fe.274) Al3 B Si O9'
_cod_database_code               9010230
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 0.09348 0.21897 0.25000 0.72600 0.00810
Fe 0.09348 0.21897 0.25000 0.27400 0.00810
Al1 0.00000 0.00000 0.00000 1.00000 0.00600
Al2 0.50000 0.00000 0.00000 1.00000 0.00600
Al3 0.22641 0.44796 0.25000 1.00000 0.00600
B 0.25100 0.00020 0.75000 1.00000 0.00800
Si 0.43394 0.26340 0.25000 1.00000 0.00620
O1 0.27580 0.28920 0.25000 1.00000 0.00930
O2 0.11830 0.02140 0.25000 1.00000 0.00690
O3 0.12090 -0.00370 0.75000 1.00000 0.00750
O4 0.47380 0.12030 0.25000 1.00000 0.00790
O5 0.54640 0.09920 0.75000 1.00000 0.00690
O6 -0.00728 0.17070 -0.02280 1.00000 0.00840
O7 0.18070 0.50113 -0.04550 1.00000 0.00870
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004351
