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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9006105
_chemical_name 'Magnesiochloritoid'
loop_
_publ_author_name
'Comodi P'
'Mellini M'
'Zanazzi P F'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 18
_journal_year 1992
_journal_page_first 483
_journal_page_last 490
_publ_section_title
;
 Magnesiochloritoid: compressibility and high
 pressure structure refinement
 Sample: LRS (limited reciprocal space), P = 0.001 kbar
;
_chemical_formula_sum 'Al2 (Mg.65 Fe.35) Si (O7 H2)'
_cell_length_a 9.434
_cell_length_b 5.452
_cell_length_c 18.136
_cell_angle_alpha 90
_cell_angle_beta 101.42
_cell_angle_gamma 90
_cell_volume 914.342
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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_Uiso_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