#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/53/9005331.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_9005331
loop_
_publ_author_name
'Stahl, K.'
'Hanson, J. C.'
_publ_section_title
;
 An in situ study of the edingtonite dehydration process from
 X-ray synchrotron powder diffraction
 Sample: 451 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              221
_journal_page_last               228
_journal_volume                  10
_journal_year                    1998
_chemical_formula_sum            'Al2 Ba0.9 Ca0.1 H3.809 O12.04 Si3'
_chemical_name_mineral           Edingtonite
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4393
_cell_length_b                   9.5089
_cell_length_c                   6.5042
_cell_volume                     583.800
_database_code_amcsd             0006716
_exptl_crystal_density_diffrn    2.630
_cod_original_formula_sum        '(Ba.9 Ca.1) Al2 Si3 O12.04 H3.809'
_cod_database_code               9005331
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-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
Ba 0.50000 0.00000 0.63340 0.90000 0.03673 Ba 0
Ca 0.50000 0.00000 0.63340 0.10000 0.03673 Ca 0
Al 0.08720 0.17120 0.63510 1.00000 0.02153 Al 0
Si1 0.00000 0.00000 0.00530 1.00000 0.02153 Si 0
Si2 -0.17670 0.09410 0.38550 1.00000 0.02153 Si 0
O1 0.16680 0.32720 0.60810 1.00000 0.01773 O 0
O2 -0.05670 0.20540 0.47110 1.00000 0.01773 O 0
O3 0.18590 0.03400 0.54090 1.00000 0.01773 O 0
O4 0.02370 0.13870 0.87470 1.00000 0.01773 O 0
O5 -0.13580 0.03350 0.16650 1.00000 0.01773 O 0
Wat1 0.13360 0.33380 0.12810 0.16000 0.05193 O 2
Wat2 0.39970 0.13620 -0.02620 0.86000 0.05193 O 2
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:14+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 0006716
