#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/97/9009776.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_9009776
loop_
_publ_author_name
'Vanderah, T. A.'
'Wong-Ng W'
'Toby, B. H.'
'Browning, V. M.'
'Shull, R. D.'
'Geyer, R. G.'
'Roth, R. S.'
_publ_section_title
;
 Characterization of ternary compounds in the BaO:Fe2O3:TiO2
 system: Ba6Fe45Ti17O106 and BaFe11Ti3O23
 Note: data from single-crystal X-ray diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              182
_journal_page_last               197
_journal_volume                  143
_journal_year                    1999
_chemical_formula_sum            'Ba Fe11.04 O23 Ti2.96'
_chemical_name_mineral           BaFe11Ti3O23
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.62
_cell_angle_gamma                90
_cell_length_a                   19.561
_cell_length_b                   8.6614
_cell_length_c                   10.120
_cell_volume                     1651.265
_exptl_crystal_density_diffrn    5.083
_[local]_cod_chemical_formula_sum_orig 'Ba Fe11.04 Ti2.96 O23'
_cod_database_code               9009776
_amcsd_database_code             AMCSD#0012857
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
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
Ba 0.00460 0.01500 0.00930 0.00000 0.00370 0.00000
FeM1 0.00630 0.00600 0.00740 -0.00080 0.00340 -0.00050
TiM1 0.00630 0.00600 0.00740 -0.00080 0.00340 -0.00050
FeM2 0.00510 0.00600 0.00680 0.00070 0.00340 -0.00030
TiM2 0.00510 0.00600 0.00680 0.00070 0.00340 -0.00030
FeM3 0.00460 0.00750 0.00730 -0.00060 0.00250 -0.00040
TiM3 0.00460 0.00750 0.00730 -0.00060 0.00250 -0.00040
FeM4 0.00440 0.00530 0.00620 0.00020 0.00220 -0.00080
TiM4 0.00440 0.00530 0.00620 0.00020 0.00220 -0.00080
FeM5 0.00300 0.00480 0.00700 0.00000 0.00140 0.00030
TiM5 0.00300 0.00480 0.00700 0.00000 0.00140 0.00030
FeM6 0.00270 0.00830 0.00480 -0.00030 0.00200 -0.00100
TiM6 0.00270 0.00830 0.00480 -0.00030 0.00200 -0.00100
Fe7 0.01050 0.01400 0.01490 0.00390 0.00710 0.00290
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
Ba 0.00000 0.32589 0.25000 1.00000 0.00930
FeM1 0.06483 0.00640 0.44697 0.65000 0.00620
TiM1 0.06483 0.00640 0.44697 0.35000 0.00620
FeM2 -0.06677 0.63680 0.03491 0.72000 0.00560
TiM2 -0.06677 0.63680 0.03491 0.28000 0.00560
FeM3 -0.06724 0.81820 0.30542 0.63000 0.00630
TiM3 -0.06724 0.81820 0.30542 0.37000 0.00630
FeM4 0.31749 0.00090 0.22908 0.91000 0.00510
TiM4 0.31749 0.00090 0.22908 0.09000 0.00510
FeM5 0.17535 0.15330 0.24214 0.77000 0.00490
TiM5 0.17535 0.15330 0.24214 0.23000 0.00490
FeM6 0.18065 0.31230 0.51944 0.84000 0.00510
TiM6 0.18065 0.31230 0.51944 0.16000 0.00510
Fe7 0.28509 0.34930 0.07460 1.00000 0.01240
O1 0.23700 0.32340 0.37680 1.00000 0.00510
O2 0.12540 0.15860 0.39440 1.00000 0.00670
O3 0.24530 0.15530 0.12420 1.00000 0.00590
O4 -0.13070 0.67050 0.34240 1.00000 0.00620
O5 -0.12570 0.49020 0.09610 1.00000 0.00580
O6 -0.11600 0.82340 0.10430 1.00000 0.00460
O7 0.25400 0.02040 0.35880 1.00000 0.00620
O8 0.12420 0.33490 0.15160 1.00000 0.00530
O9 0.00100 0.16660 0.50990 1.00000 0.00730
O10 0.00000 0.66930 0.25000 1.00000 0.00800
O11 0.00000 -0.01760 0.25000 1.00000 0.00700
O12 0.00000 0.50000 0.50000 1.00000 0.00800
O13 0.11910 0.00710 0.64900 1.00000 0.00680