data_global
_chemical_name_mineral 'Gismondine'
loop_
_publ_author_name
'Fischer K F'
_journal_name_full 'American Mineralogist'
_journal_volume 48
_journal_year 1963
_journal_page_first 664
_journal_page_last 672
_publ_section_title
;
 The crystal structure determination of the zeolite gismondite. CaAl2Si2O8.4H2O
;
_database_code_amcsd 123
_chemical_formula_sum 'Si2 Al2 Ca O12 H8'
_cell_length_a 10.02
_cell_length_b 10.62
_cell_length_c 9.84
_cell_angle_alpha 90.0
_cell_angle_beta 92.42
_cell_angle_gamma 90.0
_cell_volume 1046.164
_exptl_crystal_density_diffrn  2.224
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1   0.415  0.113  0.182  1.0
Si2   0.908  0.87  0.16  1.0
Al1   0.097  0.113  0.17  1.0
Al2   0.59  0.867  0.149  1.0
Ca   0.72  0.077  0.354  1.0
O1   0.078  0.154  -0.001  1.0
O2   0.262  0.075  0.212  1.0
O3   0.438  0.145  0.026  1.0
O4   0.246  0.407  0.303  1.0
O5   0.0  -0.017  0.215  1.0
O6   0.044  0.242  0.261  1.0
O7   0.463  0.224  0.276  1.0
O8   0.511  -0.005  0.226  1.0
Wat1   0.257  0.107  0.505  1.0
Wat2   0.59  0.127  0.539  1.0
Wat3   0.911  0.119  0.501  1.0
Wat4   0.77  0.21  0.17  0.5
Wat5   0.74  0.18  0.895  0.5