data_global
_chemical_name_mineral 'Thaumasite'
loop_
_publ_author_name
'Martucci A'
'Cruciani G'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 33 
_journal_year 2006
_journal_page_first 723
_journal_page_last 731
_publ_section_title
;
 In situ time resolved synchrotron powder diffraction study of thaumasite
 Sample: T = 413 K
;
_database_code_amcsd 0009049
_chemical_formula_sum 'Ca3 Si C S O24.67 H29.34'
_cell_length_a 11.0825
_cell_length_b 11.0825
_cell_length_c 10.4447
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1110.969
_exptl_crystal_density_diffrn      1.843
_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_occupancy
_atom_site_U_iso_or_equiv
Ca   0.19750   0.99090   0.23100   1.00000   0.01900
Si   0.00000   0.00000  -0.02500   1.00000   0.02300
C   0.33333   0.66667   0.44900   1.00000   0.00300
S   0.33333   0.66667   0.97700   1.00000   0.04200
O5   0.20850   0.62720   0.45600   1.00000   0.04200
O6   0.19540   0.62960   0.03100   1.00000   0.02400
O9   0.33333   0.66667   0.83200   1.00000   0.02600
O-H7   0.12110   0.12320   0.08000   1.00000   0.03300
O-H8   0.14650   0.13400   0.37200   1.00000   0.00300
Wat1   0.39270   0.23670   0.22600   0.98000   0.02400
Wat2   0.25550   0.40800   0.24200   0.96000   0.07600
Wat3  -0.00180   0.32970   0.04400   0.96000   0.00200
Wat4   0.02080   0.36560   0.39000   0.99000   0.02800