data_global
_chemical_name_mineral 'Thaumasite'
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 30 
_journal_year 2003
_journal_page_first 321
_journal_page_last 329
_publ_section_title
;
 Thermal expansion of hydrated six-coordinated silicon in thaumasite,
 Ca3Si(OH)6(CO3)(SO4).12H2O
 Sample: T = 130 K
;
_database_code_amcsd 0008763
_chemical_compound_source 'unknown'
_chemical_formula_sum 'Ca3 Si C S O25 H30'
_cell_length_a 11.022
_cell_length_b 11.022
_cell_length_c 10.374
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1091.434
_exptl_crystal_density_diffrn      1.895
_symmetry_space_group_name_H-M 'P 63'
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   0.19400   0.98719   0.25133   0.00576
Si   0.00000   0.00000   0.00181   0.00440
C   0.33333   0.66667   0.46030   0.00670
S   0.33333   0.66667   0.98374   0.00620
O1   0.39117   0.22671   0.25100   0.01320
O2   0.26288   0.40164   0.25160   0.01120
O3   0.00440   0.33910   0.06950   0.01000
O4   0.02510   0.34880   0.43240   0.01090
O5   0.20040   0.62270   0.45773   0.01020
O6   0.19140   0.62300   0.03244   0.01040
O7   0.13170   0.12450   0.10550   0.00570
O8   0.13130   0.12470   0.39580   0.00610
O9   0.33333   0.66667   0.84060   0.01030
H74   0.20400   0.18400   0.06400   0.01300
H83   0.19400   0.18100   0.43600   0.01400
H12   0.37100   0.28500   0.24800   0.01700
H19   0.47200   0.26400   0.26700   0.03200
H25   0.31800   0.47500   0.33000   0.04000
H26   0.28700   0.43800   0.20000   0.01400
H35   0.40900   0.07300   0.04400   0.02900
H36   0.06200   0.41300   0.05400   0.01800
H45   0.09900   0.45200   0.44200   0.02800
H46   0.38900   0.04300   0.43900   0.03000
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 0.00591 0.00699 0.00471 0.00346 -0.00031 0.00013
Si 0.00520 0.00520 0.00270 0.00262 0.00000 0.00000
C 0.00600 0.00600 0.00800 0.00300 0.00000 0.00000
S 0.00530 0.00530 0.00810 0.00263 0.00000 0.00000
O1 0.00710 0.01060 0.02090 0.00360 -0.00210 -0.00130
O2 0.01230 0.00960 0.00910 0.00270 0.00170 0.00370
O3 0.00920 0.00670 0.01340 0.00350 0.00040 0.00360
O4 0.00840 0.00970 0.01210 0.00260 0.00090 -0.00320
O5 0.00650 0.00890 0.01500 0.00370 0.00020 0.00000
O6 0.00760 0.01040 0.01240 0.00400 0.00280 0.00140
O7 0.00640 0.00660 0.00310 0.00260 0.00070 0.00000
O8 0.00380 0.00470 0.00670 0.00000 0.00040 0.00000
O9 0.01220 0.01220 0.00630 0.00610 0.00000 0.00000