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 = 298 K
;
_database_code_amcsd 0008764
_chemical_compound_source 'unknown'
_chemical_formula_sum 'Ca3 Si C S O25 H30'
_cell_length_a 11.0538
_cell_length_b 11.0538
_cell_length_c 10.4111
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1101.667
_exptl_crystal_density_diffrn      1.877
_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   0.19495   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