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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/08/9010839.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_9010839
loop_
_publ_author_name
'Kolesov, B. A.'
'Lager, G. A.'
'Schultz, A. J.'
_publ_section_title
;Behaviour of H2O and OH in lawsonite: a single-crystal neutron diffraction
 and Raman spectroscopic investigation Sample: T = 295 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              63
_journal_page_last               72
_journal_paper_doi               10.1127/0935-1221/2008/0020-1781
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Al2 Ca H4 O10 Si2'
_chemical_name_mineral           Lawsonite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.850
_cell_length_b                   8.790
_cell_length_c                   13.122
_cell_formula_units_Z            4
_cell_volume                     674.753
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    3.093
_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               9010839
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-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 0.33330 0.25000 0.00930
Al Al 0.25000 0.25000 0.00000 0.00240
Si Si 0.00000 0.98070 0.13280 0.00280
O1 O 0.00000 0.04960 0.25000 0.00630
O2 O 0.27270 0.37853 0.11698 0.00580
O3 O 0.00000 0.13710 0.06485 0.00400
O4 O 0.00000 0.63820 0.04770 0.00640
O5 O 0.00000 0.61010 0.25000 0.01800
Hw H 0.00000 0.66230 0.18860 0.06200
Hh H 0.00000 0.53830 0.06100 0.06300
_database_code_amcsd 0007253
