#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010231.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_9010231
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: G1 Locality: Karibe area,
 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        'Karibe area, Zimbabwe'
_chemical_formula_sum            'Al3 B Fe0.334 Mg0.666 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                   10.3360
_cell_length_b                   11.0148
_cell_formula_units_Z            4
_cell_length_c                   5.7657
_cell_volume                     656.419
_database_code_amcsd             0004352
_exptl_crystal_density_diffrn    3.022
_cod_original_formula_sum        '(Mg.666 Fe.334) Al3 B Si O9'
_cod_database_code               9010231
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 0.09387 0.21896 0.25000 0.66600 0.00660
Fe 0.09387 0.21896 0.25000 0.33400 0.00660
Al1 0.00000 0.00000 0.00000 1.00000 0.00480
Al2 0.50000 0.00000 0.00000 1.00000 0.00500
Al3 0.22643 0.44807 0.25000 1.00000 0.00480
B 0.25120 0.00030 0.75000 1.00000 0.00660
Si 0.43406 0.26339 0.25000 1.00000 0.00480
O1 0.27610 0.28910 0.25000 1.00000 0.00830
O2 0.11820 0.02140 0.25000 1.00000 0.00590
O3 0.12100 -0.00360 0.75000 1.00000 0.00640
O4 0.47390 0.12050 0.25000 1.00000 0.00670
O5 0.54650 0.09880 0.75000 1.00000 0.00600
O6 -0.00724 0.17053 -0.02280 1.00000 0.00730
O7 0.18054 0.50112 -0.04520 1.00000 0.00770
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004352
