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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007179
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
_publ_section_title
;
 Thermal expansion of hydrated six-coordinated silicon in thaumasite,
 Ca3Si(OH)6(CO3)(SO4).12H2O
 Sample: T = 298 K
 Locality: unknown
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              321
_journal_page_last               329
_journal_volume                  30
_journal_year                    2003
_chemical_formula_sum            'C H30 Ca3 O25 S Si'
_chemical_name_mineral           Thaumasite
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0538
_cell_length_b                   11.0538
_cell_length_c                   10.4111
_cell_volume                     1101.667
_diffrn_ambient_temperature      298
_[local]_cod_chemical_formula_sum_orig 'Ca3 Si C S O25 H30'
loop_
_symmetry_equiv_pos_as_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 0.19495 0.98830 0.25133 0.01203
Si 0.00000 0.00000 0.00178 0.00889
C 0.33333 0.66667 0.46230 0.01710
S 0.33333 0.66667 0.98382 0.01382
O1 0.39147 0.22797 0.25520 0.02920
O2 0.26162 0.40268 0.25110 0.02520
O3 0.00286 0.33941 0.07047 0.02290
O4 0.02460 0.34872 0.43169 0.00233
O5 0.20088 0.62300 0.45809 0.02570
O6 0.19215 0.62270 0.03198 0.02360
O7 0.13062 0.12439 0.10542 0.01160
O8 0.13044 0.12471 0.39610 0.01180
O9 0.33333 0.66667 0.84184 0.02340
H74 0.20300 0.17900 0.06800 0.03000
H83 0.19600 0.19500 0.43100 0.03000
H12 0.38200 0.29100 0.23400 0.04200
H19 0.47700 0.27000 0.27600 0.05500
H25 0.30400 0.46500 0.32500 0.02100
H26 0.30000 0.44100 0.20100 0.05700
H35 0.41700 0.07600 0.04800 0.01700
H36 0.06900 0.42200 0.05600 0.03000
H45 0.09700 0.45100 0.44300 0.04600
H46 0.38600 0.03200 0.43400 0.02400
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01184 0.01433 0.01097 0.00733 -0.00018 0.00019
Si 0.00962 0.00962 0.00744 0.00481 0.00000 0.00000
C 0.01300 0.01300 0.02540 0.00650 0.00000 0.00000
S 0.01157 0.01157 0.01830 0.00579 0.00000 0.00000
O1 0.01670 0.01990 0.04700 0.00620 -0.00430 -0.00050
O2 0.02660 0.01810 0.02410 0.00610 0.00540 0.00430
O3 0.01930 0.01670 0.03150 0.00810 -0.00070 0.00890
O4 0.01950 0.02000 0.02910 0.00870 0.00300 -0.00630
O5 0.01490 0.02300 0.03860 0.00910 0.00040 -0.00120
O6 0.01520 0.02340 0.03140 0.00920 0.00500 0.00250
O7 0.01080 0.01200 0.00940 0.00390 -0.00030 -0.00060
O8 0.01140 0.01060 0.01120 0.00380 0.00070 0.00110
O9 0.02610 0.02610 0.01820 0.01305 0.00000 0.00000
_cod_database_code 9007179