#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000153.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_9000153
loop_
_publ_author_name
'Papike, J. J.'
'Zoltai, T.'
_publ_section_title
;
 Ordering of tetrahedral aluminium in prehnite, Ca2(Al,Fe)[Si3AlO10](OH)2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              974
_journal_page_last               984
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum            'Al2 Ca2 H2 O12 Si3'
_chemical_name_mineral           Prehnite
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2 2bc'
_symmetry_space_group_name_H-M   'P n c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.646
_cell_length_b                   5.483
_cell_length_c                   18.486
_cell_volume                     470.913
_database_code_amcsd             0000157
_exptl_crystal_density_diffrn    2.908
_cod_original_formula_sum        'Ca2 Al2 Si3 O12 H2'
_cod_database_code               9000153
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
x,y,-z
-x,-y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.00000 0.50000 0.09920 1.00000 0.00519 Ca 0
Al 0.00000 0.00000 0.00000 1.00000 0.00329 Al 0
Si1 0.50000 0.00000 0.11950 1.00000 0.00317 Si 0
Si2 0.18950 0.25000 0.25000 0.50000 0.00253 Si 0
Al2 0.18950 0.25000 0.25000 0.50000 0.00253 Al 0
O1 0.75110 0.13230 0.07390 1.00000 0.00570 O 0
O2 0.36860 0.21300 0.17160 1.00000 0.00747 O 0
O3 0.00000 0.00000 0.26870 1.00000 0.01963 O 0
O-H 0.20540 0.30180 0.00000 1.00000 0.00861 O 1
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
;
2023-05-10T18:45:49+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 0000157