#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000545.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_9000545
_chemical_name 'Cordierite'
loop_
_publ_author_name
'Cohen J P'
'Ross F K'
'Gibbs G V'
_journal_name_full "American Mineralogist"
_journal_volume 62
_journal_year 1977
_journal_page_first 67
_journal_page_last 78
_publ_section_title
;
 An X-Ray and neutron diffraction study of hydrous low cordierite
;
_chemical_formula_sum '(Si5.031 Al3.969) (Mg1.91 Fe.08 Mn.01) Na.05 K.02 Ca.02 H
_cell_length_a 17.079
_cell_length_b 9.730
_cell_length_c 9.356
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1554.768
_symmetry_space_group_name_H-M 'C c c m'
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,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'
  '-x,-y,z'
  '1/2-x,1/2-y,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
Si11   0.25000   0.25000   0.25070   0.55900 ?
Al11   0.25000   0.25000   0.25070   0.44100 ?
Si16   0.00000   0.50000   0.25000   0.55900 ?
Al16   0.00000   0.50000   0.25000   0.44100 ?
Si21   0.19260   0.07800   0.00000   0.55900 ?
Al21   0.19260   0.07800   0.00000   0.44100 ?
Si26   0.05080   0.30810   0.00000   0.55900 ?
Al26   0.05080   0.30810   0.00000   0.44100 ?
Si23  -0.13520   0.23720   0.00000   0.55900 ?
Al23  -0.13520   0.23720   0.00000   0.44100 ?
Mg   0.16260   0.50000   0.25000   0.95500 ?
Fe   0.16260   0.50000   0.25000   0.04000 ?
Mn   0.16260   0.50000   0.25000   0.00500 ?
Na   0.00000   0.00000   0.00000   0.05000   0.06333
K   0.00000   0.00000   0.00000   0.02000   0.06333
Ca   0.00000   0.00000   0.00000   0.02000   0.06333
H1  -0.00290  -0.04120   0.23970   0.14000   0.06333
H2   0.01740   0.08330   0.30500   0.14000   0.06333
O11   0.24730   0.10280   0.14220   1.00000 ?
O16   0.06230   0.41610   0.15120   1.00000 ?
O13  -0.17330   0.31030   0.14160   1.00000 ?
O21   0.12220   0.18440   0.00000   1.00000 ?
O26  -0.04320   0.24780   0.00000   1.00000 ?
O23  -0.16460   0.07960   0.00000   1.00000 ?
OW   0.02700   0.00000   0.25000   0.28000   0.12412