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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/9/00/61/9006105.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_9006105
loop_
_publ_author_name
'Comodi, P.'
'Mellini, M.'
'Zanazzi, P. F.'
_publ_section_title
;
 Magnesiochloritoid: compressibility and high
 pressure structure refinement
 Sample: LRS (limited reciprocal space), P = 0.001 kbar
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              483
_journal_page_last               490
_journal_volume                  18
_journal_year                    1992
_chemical_formula_sum            'Al2 Fe0.35 H2 Mg0.65 O7 Si'
_chemical_name_mineral           Magnesiochloritoid
_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                 101.42
_cell_angle_gamma                90
_cell_length_a                   9.434
_cell_length_b                   5.452
_cell_length_c                   18.136
_cell_volume                     914.342
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.362
_[local]_cod_chemical_formula_sum_orig 'Al2 (Mg.65 Fe.35) Si (O7 H2)'
_cod_database_code               9006105
_amcsd_database_code             AMCSD#0007626
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1A 0.25000 0.25000 0.00000 1.00000 0.00500
Al2A 0.00000 0.40280 0.25000 1.00000 0.00420
Mg1B 0.08400 0.74570 0.00090 0.65000 0.00550
Fe1B 0.08400 0.74570 0.00090 0.35000 0.00550
Al2B 0.24980 0.65390 0.24880 1.00000 0.00410
Si 0.46350 0.40290 0.15490 1.00000 0.00360
O-H1A 0.11560 0.39210 0.05500 1.00000 0.00660
O-H1B 0.26520 0.94510 0.05120 1.00000 0.00640
O1C 0.42650 0.39770 0.06340 1.00000 0.00780
O2A 0.39440 0.15900 0.18840 1.00000 0.00440
O2B 0.39480 0.64810 0.18770 1.00000 0.00410
O2C 0.13940 0.90390 0.18690 1.00000 0.00460
O2D 0.14820 0.40190 0.20050 1.00000 0.00340