#------------------------------------------------------------------------------
#$Date: 2012-02-28 16:44:07 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000243.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_9000243
loop_
_publ_author_name
'Ribbe, P. H.'
'Gibbs, G. V.'
_publ_section_title
;
 Crystal structures of the humite minerals: III. Mg/Fe ordering in humite and its
 relation to other ferromagnesian silicates
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1155
_journal_page_last               1173
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'F Fe0.399 H Mg6.601 O13 Si3'
_chemical_name_mineral           Humite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.7408
_cell_length_b                   10.2580
_cell_length_c                   20.8526
_cell_volume                     1014.085
_exptl_crystal_density_diffrn    3.242
_[local]_cod_chemical_formula_sum_orig '(Mg6.601 Fe.399) Si3 O13 (F H)'
_cod_database_code               9000243
_amcsd_database_code             AMCSD#0000249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
Mg1 0.00170 0.37730 0.17670 0.94300 0.00633
Fe1 0.00170 0.37730 0.17670 0.05700 0.00633
Mg2 0.51080 0.15400 0.25000 0.94300 0.00633
Fe2 0.51080 0.15400 0.25000 0.05700 0.00633
Mg3 0.00870 0.09760 0.10920 0.94300 0.00633
Fe3 0.00870 0.09760 0.10920 0.05700 0.00633
Mg4 0.49250 0.86650 0.02780 0.94300 0.00633
Fe4 0.49250 0.86650 0.02780 0.05700 0.00633
Si1 0.07520 0.96910 0.25000 1.00000 0.00342
Si2 0.57650 0.28190 0.10590 1.00000 0.00190
O11 0.73200 0.96790 0.25000 1.00000 0.00722
O12 0.28160 0.32330 0.25000 1.00000 0.00684
O13 0.21980 0.03820 0.18820 1.00000 0.00595
O21 0.23680 0.28270 0.10480 1.00000 0.00418
O22 0.78050 0.92640 0.10460 1.00000 0.00659
O23 0.72250 0.21410 0.16860 1.00000 0.00621
O24 0.72610 0.20870 0.04520 1.00000 0.00443
F 0.26210 0.03280 0.03570 0.50000 0.00747
O-H 0.26210 0.03280 0.03570 0.50000 0.00747