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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001708.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_9001708
loop_
_publ_author_name
'Libowitzky, E.'
'Armbruster, T.'
_publ_section_title
;Low-temperature phase transitions and the role of hydrogen bonds in lawsonite
 Sample: T = 155 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1277
_journal_page_last               1285
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Al2 Ca H4 O10 Si2'
_chemical_name_mineral           Lawsonite
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.853
_cell_length_b                   8.766
_cell_length_c                   13.100
_cell_formula_units_Z            4
_cell_volume                     672.127
_diffrn_ambient_temperature      155
_exptl_crystal_density_diffrn    3.105
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_formula_sum        'Ca Al2 Si2 O10 H4'
_cod_database_code               9001708
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca Ca 0.00000 0.33211 0.25098 0.00518
Al Al 0.25000 0.25000 0.00000 0.00251
Ala Al 0.25000 0.25000 0.50000 0.00286
Si Si 0.00000 0.98030 0.13184 0.00294
Sia Si 0.00000 0.97837 0.36563 0.00306
O1 O 0.00000 0.05004 0.24891 0.00527
O2 O 0.27560 0.37319 0.12012 0.00565
O2a O 0.27153 0.37979 0.38414 0.00434
O3 O 0.00000 0.13730 0.06313 0.00431
O3a O 0.00000 0.13550 0.43421 0.00418
O4 O 0.00000 0.64020 0.05104 0.00443
O4a O 0.00000 0.63280 0.45915 0.00545
O5 O 0.00000 0.60870 0.24826 0.01127
Hw H 0.00000 0.64200 0.18700 0.02406
Hwa H 0.00000 0.67800 0.28700 0.04433
Hh H 0.00000 0.54100 0.03500 0.04559
Hha H 0.00000 0.57100 0.41500 0.08992
_database_code_amcsd 0001764
