data_global
_chemical_name_mineral 'Gismondine'
loop_
_publ_author_name
'Wadoski-Romeijn E'
'Armbruster T'
_journal_name_full 'American Mineralogist'
_journal_volume 98 
_journal_year 2013
_journal_page_first 1988
_journal_page_last 1997
_publ_section_title
;
 Topotactic transformation and dehydration of the zeolite gismondine
 to a novel Ca feldspar structure
 Note: T = 225 C, Path 2
;
_database_code_amcsd 0020103
_chemical_compound_source 'Rio Pian del Foco, Genova province, Italy'
_chemical_formula_sum 'Si2 Al2 Ca.946 O9 H2'
_cell_length_a 9.434
_cell_length_b 9.0440
_cell_length_c 9.6950
_cell_angle_alpha 90
_cell_angle_beta 89.040
_cell_angle_gamma 90
_cell_volume 827.072
_exptl_crystal_density_diffrn      2.362
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-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
Si   0.05556   0.32064   0.38602   1.00000   0.01788
Al   0.13201   0.07978   0.18112   1.00000   0.01776
Ca1  -0.17893   0.20622   0.18672   0.38900   0.03830
Ca2   0.06400   0.04840   0.56800   0.08400   0.03180
O1  -0.09122   0.39158   0.32814   1.00000   0.02460
O2   0.05000   0.32280   0.55227   1.00000   0.03300
O3   0.06270   0.15111   0.33389   1.00000   0.02970
O4   0.18636   0.41830   0.32710   1.00000   0.03790
Wat1   0.25000  -0.11640   0.50000   1.00000   0.12400
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
Si 0.01870 0.01720 0.01790 0.00184 -0.00360 -0.00106
Al 0.01880 0.01630 0.01820 -0.00066 -0.00281 -0.00112