#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001223.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_9001223
loop_
_publ_author_name
'Moore, P. B.'
'Sen Gupta, P. K.'
'Schlemper, E. O.'
_publ_section_title
;
 Kornerupine: Chemical crystallography, comparative crystallography, and its
 cation relation to olivine and to Ni2In intermetallic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              642
_journal_page_last               655
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Al6.088 B0.428 Fe0.38 H Mg3.374 O22 Si4.104'
_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_length_a                   16.041
_cell_length_b                   13.746
_cell_length_c                   6.715
_cell_volume                     1480.655
_exptl_crystal_density_diffrn    3.321
_[local]_cod_chemical_formula_sum_orig
'Mg3.374 Al6.088 Fe.38 Si4.104 B.428 O22 H'
_cod_database_code               9001223
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MgX 0.06410 0.01620 0.01380 0.00000 0.00000 -0.00020
Mg1 0.01190 0.00860 0.00660 0.00220 0.00000 0.00000
Mg2 0.00390 0.00450 0.01100 0.00000 0.00000 0.00000
Al3 0.00700 0.00610 0.00250 0.00000 0.00000 -0.00070
Al4 0.00760 0.00770 0.00940 -0.00030 0.00000 0.00000
Fe4 0.00760 0.00770 0.00940 -0.00030 0.00000 0.00000
Al5 0.00590 0.00560 0.00340 0.00000 0.00000 -0.00060
Si1 0.00420 0.00520 0.00400 0.00100 0.00000 0.00000
Si2 0.01600 0.00560 0.00350 -0.00160 0.00000 0.00000
Al2 0.01600 0.00560 0.00350 -0.00160 0.00000 0.00000
Si3 0.00360 0.00670 0.00320 0.00000 0.00000 0.00000
B3 0.00360 0.00670 0.00320 0.00000 0.00000 0.00000
O1 0.00830 0.00690 0.00330 0.00030 0.00000 0.00000
O2 0.00720 0.00620 0.00350 -0.00080 0.00000 0.00000
O3 0.00890 0.00610 0.01110 0.00170 0.00000 0.00000
O4 0.01060 0.00970 0.00420 0.00410 -0.00150 0.00050
O5 0.02190 0.01350 0.01030 -0.00010 0.00000 0.00000
O6 0.00720 0.00840 0.00720 0.00070 -0.00040 0.00000
O7 0.01460 0.01580 0.00850 -0.00860 0.00000 0.00000
O8 0.00530 0.00580 0.00960 0.00000 0.00000 0.00060
O9 0.00480 0.01280 0.02260 0.00000 0.00000 0.00000
OH10 0.00830 0.01310 0.01770 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
MgX 0.00000 0.00000 0.00000 0.37400
Mg1 0.12176 0.14031 0.25000 1.00000
Mg2 0.50000 0.14563 0.25000 1.00000
Al3 0.21536 0.00000 0.00000 1.00000
Al4 0.31366 0.14182 0.25000 0.81000
Fe4 0.31366 0.14182 0.25000 0.19000
Al5 0.40756 0.00000 0.00000 1.00000
Si1 0.40202 0.35299 0.25000 1.00000
Si2 0.17842 0.33375 0.25000 0.76600
Al2 0.17842 0.33375 0.25000 0.23400
Si3 0.00000 0.34253 0.25000 0.57200
B3 0.00000 0.34253 0.25000 0.42800
O1 0.22400 0.04480 0.25000 1.00000
O2 0.40367 0.04600 0.25000 1.00000
O3 0.40283 0.23550 0.25000 1.00000
O4 0.13818 0.09959 -0.05150 1.00000
O5 0.23380 0.23580 0.25000 1.00000
O6 0.31671 0.09479 -0.04710 1.00000
O7 0.08240 0.28210 0.25000 1.00000
O8 0.50000 0.08850 -0.05410 1.00000
O9 0.00000 0.11280 -0.25000 1.00000
O-H10 0.00000 0.08820 0.25000 1.00000