#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001380.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_9001380
loop_
_publ_author_name
'Klaska, R.'
'Grew, E. S.'
_publ_section_title
;The crystal structure of B-free kornerupine: Conditions favoring the
 incorporation of variable amounts of B through B = Si substitution in
 kornerupine Note: Sample is from the Sinyoni Claims in the Limpopo Belt near
 Beit Bridge, Zimbabwe
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1824
_journal_page_last               1835
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum
'Al7.08 F0.25 Fe0.332 H0.6 Mg3.158 O21.75 Si3.56'
_chemical_name_mineral           Kornerupine
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.117
_cell_length_b                   13.728
_cell_length_c                   6.749
_cell_volume                     1493.244
_database_code_amcsd             0001414
_exptl_crystal_density_diffrn    3.290
_cod_original_cell_volume        1493.245
_cod_original_formula_sum        'Fe.332 Mg3.158 Al7.08 Si3.56 H.6 O21.75 F.25'
_cod_database_code               9001380
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
FeX 0.00000 0.00000 0.00000 0.13200 ?
MgX 0.00000 0.00000 0.00000 0.16000 ?
Mg1 0.12230 0.13640 0.25000 0.81900 ?
Fe1 0.12230 0.13640 0.25000 0.10000 ?
Mg2 0.50000 0.14470 0.25000 1.00000 ?
Al3_1 0.21610 0.00000 0.00000 1.00000 ?
Al4 0.31450 0.14010 0.25000 0.82000 ?
Mg4 0.31450 0.14010 0.25000 0.18000 ?
Al5 0.40590 0.00000 0.00000 1.00000 ?
Si1 0.40160 0.35190 0.25000 1.00000 ?
Si2 0.18250 0.33170 0.25000 0.44000 ?
Al2 0.18250 0.33170 0.25000 0.56000 ?
Si3 0.00000 0.34040 0.25000 0.68000 ?
Al3_2 0.00000 0.34040 0.25000 0.32000 ?
H 0.50000 0.55000 0.14100 0.30000 0.02400
O1 0.22580 0.04460 0.25000 1.00000 ?
O2 0.40220 0.04590 0.25000 1.00000 ?
O3 0.40190 0.23350 0.25000 1.00000 ?
O4 0.13900 0.09980 -0.05290 1.00000 ?
O5 0.23860 0.23370 0.25000 1.00000 ?
O6 0.31610 0.09590 -0.04370 1.00000 ?
O7 0.08640 0.27640 0.25000 1.00000 ?
O8 0.50000 0.08830 -0.04790 1.00000 ?
O9 0.00000 0.11590 0.75000 1.00000 ?
O10 0.00000 0.08740 0.25000 0.75000 ?
F10 0.00000 0.08740 0.25000 0.25000 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:13+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al3'  converted to 'Al3_1'
duplicated label 'Al3' at index 13 converted to 'Al3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001414
