#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000545.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_9000545
loop_
_publ_author_name
'Cohen, J. P.'
'Ross, F. K.'
'Gibbs, G. V.'
_publ_section_title
;
 An X-Ray and neutron diffraction study of hydrous low cordierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              67
_journal_page_last               78
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum
'Al3.969 Ca0.02 Fe0.08 H1.12 K0.02 Mg1.91 Mn0.01 Na0.05 O18.56 Si5.031'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.079
_cell_length_b                   9.730
_cell_length_c                   9.356
_cell_volume                     1554.768
_database_code_amcsd             0000556
_exptl_crystal_density_diffrn    2.566
_cod_original_formula_sum
'(Si5.031 Al3.969) (Mg1.91 Fe.08 Mn.01) Na.05 K.02 Ca.02 H1.12 O18.56'
_cod_database_code               9000545
loop_
_space_group_symop_operation_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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Si11 0.25000 0.25000 0.25070 0.55900 ? Si 0
Al11 0.25000 0.25000 0.25070 0.44100 ? Al 0
Si16 0.00000 0.50000 0.25000 0.55900 ? Si 0
Al16 0.00000 0.50000 0.25000 0.44100 ? Al 0
Si21 0.19260 0.07800 0.00000 0.55900 ? Si 0
Al21 0.19260 0.07800 0.00000 0.44100 ? Al 0
Si26 0.05080 0.30810 0.00000 0.55900 ? Si 0
Al26 0.05080 0.30810 0.00000 0.44100 ? Al 0
Si23 -0.13520 0.23720 0.00000 0.55900 ? Si 0
Al23 -0.13520 0.23720 0.00000 0.44100 ? Al 0
Mg 0.16260 0.50000 0.25000 0.95500 ? Mg 0
Fe 0.16260 0.50000 0.25000 0.04000 ? Fe 0
Mn 0.16260 0.50000 0.25000 0.00500 ? Mn 0
Na 0.00000 0.00000 0.00000 0.05000 0.06333 Na 0
K 0.00000 0.00000 0.00000 0.02000 0.06333 K 0
Ca 0.00000 0.00000 0.00000 0.02000 0.06333 Ca 0
H1 -0.00290 -0.04120 0.23970 0.14000 0.06333 H 0
H2 0.01740 0.08330 0.30500 0.14000 0.06333 H 0
O11 0.24730 0.10280 0.14220 1.00000 ? O 0
O16 0.06230 0.41610 0.15120 1.00000 ? O 0
O13 -0.17330 0.31030 0.14160 1.00000 ? O 0
O21 0.12220 0.18440 0.00000 1.00000 ? O 0
O26 -0.04320 0.24780 0.00000 1.00000 ? O 0
O23 -0.16460 0.07960 0.00000 1.00000 ? O 0
OW 0.02700 0.00000 0.25000 0.28000 0.12412 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000556
