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 = 75 C, Path 2
;
_database_code_amcsd 0020102
_chemical_compound_source 'Rio Pian del Foco, Genova province, Italy'
_chemical_formula_sum 'Si Al Ca.44 O6.045 H4.09'
_cell_length_a 9.790
_cell_length_b 10.437
_cell_length_c 9.790
_cell_angle_alpha 90
_cell_angle_beta 90.97
_cell_angle_gamma 90
_cell_volume 1000.182
_exptl_crystal_density_diffrn      2.305
_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   0.06981   0.35773   0.34690   1.00000   0.01340
Al   0.10332   0.11131   0.16930   1.00000   0.01400
Ca1   0.30470  -0.08540   0.33130   0.25400   0.03620
Ca2  -0.09470   0.16120   0.55440   0.18600   0.03610
O1  -0.03690   0.46290   0.28570   1.00000   0.02770
O2   0.05280   0.34190   0.50790   1.00000   0.03020
O3   0.03100   0.22100   0.28000   1.00000   0.02670
O4   0.27840   0.09680   0.19540   1.00000   0.03070
Wat1   0.22610  -0.28200   0.41240   0.39500   0.07600
Wat2  -0.02980   0.05900   0.51030   0.60000   0.12900
Wat3  -0.16210  -0.03030   0.49800   0.41000   0.09900
Wat4   0.27600  -0.14900   0.29600   0.51000   0.17000
Wat5   0.24500  -0.23900   0.30900   0.13000   0.03200
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 0.01260 0.01190 0.01560 0.00100 0.00080 -0.00100
Al 0.01500 0.01280 0.01430 -0.00230 0.00180 -0.00220
Ca1 0.05200 0.02400 0.03300 0.00730 0.01330 0.00270
Ca2 0.03200 0.02900 0.04600 -0.00160 -0.00940 0.00340
O1 0.03670 0.02230 0.02380 0.01410 -0.00550 -0.00050
O2 0.04330 0.03130 0.01610 -0.00210 0.00110 -0.00180
O3 0.02650 0.01880 0.03480 -0.00010 0.00350 -0.01320
O4 0.01420 0.03170 0.04600 -0.00270 0.00720 0.00240
Wat1 0.05300 0.09800 0.07900 -0.02200 0.01300 -0.01600
Wat2 0.07500 0.24000 0.06900 0.01200 0.00100 0.04400
Wat3 0.10600 0.13800 0.05400 0.04600 -0.00500 -0.01600
Wat4 0.06200 0.29000 0.14000 0.08000 -0.00300 0.07000