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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/9/01/02/9010234.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_9010234
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: ominelite
;
_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_formula_sum            'Al3 B Fe O9 Si'
_chemical_name_mineral           Ominelite
_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                   10.363
_cell_length_b                   11.129
_cell_length_c                   5.769
_cell_volume                     665.338
_cell_formula_units_Z            4
_database_code_amcsd             0004355
_exptl_crystal_density_diffrn    3.191
_cod_original_formula_sum        'Fe Al3 B Si O9'
_cod_database_code               9010234
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_U_iso_or_equiv
Fe 0.09578 0.21908 0.25000 0.00710
Al1 0.00000 0.00000 0.00000 0.00490
Al2 0.50000 0.00000 0.00000 0.00530
Al3 0.22669 0.44840 0.25000 0.00470
B 0.25090 0.00030 0.75000 0.00560
Si 0.43501 0.26359 0.25000 0.00510
O1 0.27760 0.29090 0.25000 0.00830
O2 0.11740 0.01930 0.25000 0.00570
O3 0.12100 -0.00440 0.75000 0.00700
O4 0.47410 0.12180 0.25000 0.00700
O5 0.54630 0.09640 0.75000 0.00560
O6 -0.00668 0.16967 -0.02380 0.00790
O7 0.18078 0.50114 -0.04520 0.00750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004355
