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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000596.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_9000596
loop_
_publ_author_name
'Yamanaka, T.'
'Sadanaga, R.'
'Takeuchi, Y.'
_publ_section_title
;
 Structural variation in the ferrobustamite solid solution
 Wo82Fs18
 Note: the sample is from the Ofuku mine, Yamaguchi Prefecture, Japan
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1216
_journal_page_last               1224
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Ca0.822 Fe0.178 O3 Si'
_chemical_name_mineral           Ferrobustamite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                89.44
_cell_angle_beta                 95.28
_cell_angle_gamma                103.29
_cell_length_a                   7.862
_cell_length_b                   7.253
_cell_length_c                   13.967
_cell_volume                     771.770
_exptl_crystal_density_diffrn    3.072
_[local]_cod_chemical_formula_sum_orig '(Ca.822 Fe.178) Si O3'
_cod_database_code               9000596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-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
Ca1 0.00618 0.00631 0.00588 0.00109 0.00054 0.00000
Fe1 0.00618 0.00631 0.00588 0.00109 0.00054 0.00000
Ca2 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000
Fe2 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000
Ca3 0.00647 0.00631 0.00686 0.00109 0.00054 0.00000
Fe3 0.00647 0.00631 0.00686 0.00109 0.00054 0.00000
Ca4 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000
Fe4 0.00676 0.00681 0.00686 0.00109 0.00054 0.00000
Si1 0.00441 0.00454 0.00490 0.00082 0.00054 0.00000
Si2 0.00529 0.00530 0.00490 0.00082 0.00054 0.00000
Si3 0.00441 0.00454 0.00490 0.00082 0.00054 0.00000
O1 0.00912 0.00909 0.00882 0.00136 0.00107 0.00000
O2 0.00735 0.00732 0.00686 0.00109 0.00054 0.00000
O3 0.00882 0.00883 0.00882 0.00136 0.00107 0.00000
O4 0.01147 0.01136 0.01176 0.00191 0.00107 0.00000
O5 0.01117 0.01111 0.01078 0.00163 0.00107 0.00000
O6 0.01323 0.01312 0.01274 0.00218 0.00107 0.00000
O7 0.00970 0.00984 0.00980 0.00163 0.00107 0.00000
O8 0.01059 0.01060 0.01078 0.00163 0.00107 0.00000
O9 0.01412 0.01413 0.01372 0.00218 0.00161 0.00050
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
Ca1 0.20060 0.41750 0.37750 0.97200 0.00528
Fe1 0.20060 0.41750 0.37750 0.02800 0.00528
Ca2 0.19880 0.93290 0.37570 0.98300 0.00679
Fe2 0.19880 0.93290 0.37570 0.01700 0.00679
Ca3 0.50000 0.25000 0.25000 0.03500 0.00640
Fe3 0.50000 0.25000 0.25000 0.96500 0.00640
Ca4 0.50000 0.75000 0.25000 0.98600 0.00679
Fe4 0.50000 0.75000 0.25000 0.01400 0.00679
Si1 0.18880 0.39600 0.63650 1.00000 0.00450
Si2 0.19250 0.95700 0.63150 1.00000 0.00799
Si3 0.39710 0.72630 0.52310 1.00000 0.00442
O1 0.42920 0.23460 0.40260 1.00000 0.00917
O2 0.40080 0.72370 0.40850 1.00000 0.00733
O3 0.31770 0.48080 0.73150 1.00000 0.00870
O4 0.31030 0.92800 0.72920 1.00000 0.01140
O5 0.01500 0.62130 0.35560 1.00000 0.01102
O6 0.01290 0.13390 0.37380 1.00000 0.01321
O7 0.26370 0.51830 0.54340 1.00000 0.00978
O8 0.27870 0.88380 0.54000 1.00000 0.01042
O9 0.22380 0.18600 0.61880 1.00000 0.01402