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#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014786.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_9014786
loop_
_publ_author_name
'Liebscher, A.'
'Dorsam, G.'
'Franz, G.'
'Wunder, B.'
'Gottschalk, M.'
_publ_section_title
;
 Crystal chemistry of synthetic lawsonite solid-solution series CaAl2
 [(OH)2/(Si2O7)](H2O)-SrAl2[(OH)2/(Si2O7)](H2O) and the Cmcm-P2_1/m phase transition
 Note: Run #AU82
;
_journal_name_full               'American Mineralogist'
_journal_page_first              724
_journal_page_last               735
_journal_paper_doi               10.2138/am.2010.3220
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al2 Ca0.507 H4 O10 Si2 Sr0.493'
_chemical_name_mineral           Lawsonite
_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                 124.25
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3640
_cell_length_b                   13.2175
_cell_length_c                   5.8452
_cell_volume                     342.553
_database_code_amcsd             0018939
_exptl_crystal_density_diffrn    3.274
_cod_original_formula_sum        '(Ca.507 Sr.493) Al2 Si2 O10 H4'
_cod_database_code               9014786
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_type_symbol
_atom_site_attached_hydrogens
Ca 0.34280 0.75000 0.68020 0.50700 Ca 0
Sr 0.34280 0.75000 0.68020 0.49300 Sr 0
Al1 0.50000 0.00000 0.00000 1.00000 Al 0
Al2 0.50000 0.00000 0.50000 1.00000 Al 0
Si 0.96530 0.13150 0.98800 1.00000 Si 0
O1 0.93700 0.75000 0.93900 1.00000 O 0
O2 0.76100 0.11490 0.65800 1.00000 O 0
O3 0.77600 0.39140 0.11800 1.00000 O 0
O4 0.28500 0.06860 0.14100 1.00000 O 0
O-H5 0.28200 0.05420 0.63700 1.00000 O 1
Wat6 0.75800 0.75000 0.32900 1.00000 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
;
2023-05-10T18:55:31+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 0018939