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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011353.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_9011353
loop_
_publ_author_name
'Miyawaki, R.'
'Nakai, I.'
'Nagashima, K.'
_publ_section_title
;
 Structure of homilite, Ca2.00(Fe0.90Mn0.03)B2.00Si2.00O9.86(OH)0.14
 Locality: Stoko, Brevig, Langesundfjord, Norway
 Note: anisoB's form ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              13
_journal_page_last               15
_journal_volume                  41
_journal_year                    1985
_chemical_formula_sum            'B2 Ca2 Fe0.9 H0.14 Mn0.03 O10 Si2'
_chemical_name_mineral           Homilite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.61
_cell_angle_gamma                90
_cell_length_a                   9.786
_cell_length_b                   7.621
_cell_length_c                   4.776
_cell_volume                     356.170
_exptl_crystal_density_diffrn    3.450
_[local]_cod_chemical_formula_sum_orig 'Ca2 Fe.9 Mn.03 B2 Si2 O10 H.14'
_cod_database_code               9011353
_amcsd_database_code             AMCSD#0009771
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Ca 0.00640 0.00950 0.00855 -0.00034 -0.00076 0.00022
Fe 0.00645 0.00992 0.00670 0.00083 0.00017 0.00039
Mn 0.00645 0.00992 0.00670 0.00083 0.00017 0.00039
B 0.00582 0.00736 0.00659 0.00000 -0.00024 -0.00018
Si 0.00572 0.00780 0.00751 -0.00057 0.00000 -0.00002
O1 0.00839 0.01118 0.01179 -0.00076 0.00095 -0.00313
O2 0.00703 0.00912 0.00809 0.00113 -0.00095 -0.00018
O3 0.00640 0.01177 0.00867 -0.00189 0.00024 0.00000
O4 0.00820 0.00765 0.00936 0.00038 -0.00095 0.00055
O5 0.00820 0.01177 0.00786 -0.00038 0.00024 -0.00055
OH6 0.00820 0.01177 0.00786 -0.00038 0.00024 -0.00055
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
Ca 0.33389 0.10224 0.00685 1.00000 0.00811
Fe 0.00000 0.00000 0.00000 0.90000 0.00773
Mn 0.00000 0.00000 0.00000 0.03000 0.00773
B 0.33820 0.40810 0.45960 1.00000 0.00659
Si 0.08380 0.26757 0.53051 1.00000 0.00697
O1 0.03590 0.39910 0.76250 1.00000 0.01051
O2 0.45530 0.29910 0.32830 1.00000 0.00811
O3 0.20900 0.33520 0.33040 1.00000 0.00887
O4 0.14390 0.08630 0.68280 1.00000 0.00836
O5 0.34110 0.41300 0.75830 0.93000 0.00925
O-H6 0.34110 0.41300 0.75830 0.07000 0.00925