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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014390.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_9014390
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 = 22.5 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                   11.0360
_cell_length_b                   11.0360
_cell_length_c                   10.3845
_cell_formula_units_Z            2
_cell_volume                     1095.316
_database_code_amcsd             0019079
_exptl_crystal_density_diffrn    1.888
_cod_original_formula_sum        'Ca3 Si C S O25 H30'
_cod_database_code               9014390
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 0.19374 0.98693 0.25460 0.00300
Si 0.00000 0.00000 0.00420 0.00110
C 0.33333 0.66667 0.46170 0.00620
S 0.33333 0.66667 0.98550 0.00110
O1 0.39149 0.22717 0.25305 0.00730
O2 0.26355 0.40223 0.25438 0.00620
O3 0.00415 0.33972 0.07188 0.00550
O4 0.02555 0.34834 0.43514 0.00470
O5 0.20084 0.62403 0.45997 0.00570
O6 0.19079 0.62274 0.03458 0.00470
O7 0.13196 0.12510 0.10833 0.00310
O8 0.13134 0.12444 0.39906 0.00380
O9 0.33333 0.66667 0.84430 0.00390
H74 0.21530 0.19330 0.06110 0.01850
H83 0.21140 0.19650 0.44450 0.01620
H12 0.36510 0.29840 0.25340 0.02220
H19 0.49030 0.27150 0.27420 0.02240
H25 0.30180 0.46420 0.18010 0.01910
H26 0.29920 0.46330 0.33050 0.02030
H35 0.07600 0.43710 0.05780 0.02020
H36 -0.08230 0.33610 0.04820 0.02120
H45 0.09860 0.44770 0.44690 0.01890
H46 -0.06190 0.34700 0.45750 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019079
