#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011150.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_9011150
loop_
_publ_author_name
'Rinaldi, R.'
'Pluth, J. J.'
'Smith, J. V.'
_publ_section_title
;
 Zeolites of the phillipsite family. Refinement of the crystal structure of
 phillipsite and harmotome
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2426
_journal_page_last               2433
_journal_paper_doi               10.1107/S0567740874007242
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            'Al2.48 Ba Ca0.3 H12 O22 Si5.52'
_chemical_name_mineral           Harmotome
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 124.81
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.879
_cell_length_b                   14.139
_cell_length_c                   8.693
_cell_volume                     996.944
_database_code_amcsd             0009519
_exptl_crystal_density_diffrn    2.450
_cod_original_formula_sum        'Ba Ca.3 (Al2.48 Si5.52) O22 H12'
_cod_database_code               9011150
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-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 0.86290 0.25000 0.19441 1.00000 0.06966 Ba 0
Ca 0.58690 0.62860 0.47990 0.15000 ? Ca 0
Al1 0.73670 0.02480 0.28400 0.31000 0.01039 Al 0
Si1 0.73670 0.02480 0.28400 0.69000 0.01039 Si 0
Al2 0.42140 0.14100 0.01360 0.31000 0.00975 Al 0
Si2 0.42140 0.14100 0.01360 0.69000 0.00975 Si 0
Al3 0.05770 0.00750 0.28980 0.31000 0.00988 Al 0
Si3 0.05770 0.00750 0.28980 0.69000 0.00988 Si 0
Al4 0.12160 0.13900 0.03750 0.31000 0.01077 Al 0
Si4 0.12160 0.13900 0.03750 0.69000 0.01077 Si 0
O1 0.10420 0.08960 0.19580 1.00000 0.03103 O 0
O2 0.64700 0.57260 0.16790 1.00000 0.02280 O 0
O3 0.61630 0.11860 0.17920 1.00000 0.02001 O 0
O4 0.00500 0.90830 0.17110 1.00000 0.02596 O 0
O5 0.90570 0.05150 0.29550 1.00000 0.01862 O 0
O6 0.31370 0.37090 0.10170 1.00000 0.02330 O 0
O7 0.78080 0.48560 0.49760 1.00000 0.02128 O 0
O8 0.58850 0.75000 0.05730 1.00000 0.02229 O 0
O9 0.06610 0.25000 0.02560 1.00000 0.02520 O 0
Wat1 0.80040 0.75000 0.48890 1.00000 0.06966 O 2
Wat2 0.11480 0.75000 0.45930 1.00000 0.06079 O 2
Wat3 0.30270 0.86280 0.13240 1.00000 0.07346 O 2
Wat4 0.46110 0.75000 0.51340 1.00000 0.59526 O 2
Wat5 0.50000 0.50000 0.50000 1.00000 0.44328 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:59+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 0009519
