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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016482.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_9016482
loop_
_publ_author_name
'Gatta, G. D.'
'McIntyre, G. J.'
'Swanson, J. G.'
'Jacobsen, S. D.'
_publ_section_title
;
 Minerals in cement chemistry: A single-crystal neutron diffraction and
 Raman spectroscopic study of thaumasite, Ca3Si(OH)6(CO3)(SO4)*12H2O
 Note: T = 301 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1060
_journal_page_last               1069
_journal_paper_doi               10.2138/am.2012.4058
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H30 Ca3 O25 S Si'
_chemical_name_mineral           Thaumasite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0545
_cell_length_b                   11.0545
_cell_length_c                   10.4131
_cell_formula_units_Z            2
_cell_volume                     1102.018
_database_code_amcsd             0019078
_exptl_crystal_density_diffrn    1.876
_cod_original_formula_sum        'Ca3 Si C S O25 H30'
_cod_database_code               9016482
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.19510 0.98850 0.25280 0.00870
Si 0.00000 0.00000 0.00540 0.00440
C 0.33333 0.66667 0.46430 0.01610
S 0.33333 0.66667 0.98460 0.09400
O1 0.39160 0.22860 0.25440 0.02580
O2 0.26160 0.40300 0.25410 0.02070
O3 0.00260 0.34100 0.07430 0.02040
O4 0.02400 0.34710 0.43420 0.01610
O5 0.20120 0.62300 0.46060 0.01990
O6 0.19260 0.62390 0.03400 0.02000
O7 0.13040 0.12540 0.10730 0.00690
O8 0.13080 0.12430 0.39910 0.00940
O9 0.33333 0.66667 0.84680 0.00180
H74 0.21370 0.19380 0.06160 0.02700
H83 0.20960 0.19600 0.44420 0.02200
H12 0.36630 0.30000 0.25320 0.03900
H19 0.48850 0.27060 0.27510 0.03900
H25 0.30080 0.46600 0.17930 0.02800
H26 0.29630 0.46250 0.32880 0.03900
H35 0.07310 0.43510 0.05780 0.03200
H36 -0.08530 0.33640 0.04930 0.03500
H45 0.09940 0.44780 0.44560 0.03200
H46 -0.06210 0.34890 0.45620 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019078
