data_global
_chemical_name_mineral 'Gismondine'
loop_
_publ_author_name
'Ori S'
'Quartieri S'
'Vezzalini G'
'Dmitriev V'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1393
_journal_page_last 1403
_publ_section_title
;
 Pressure-induced over-hydration and water ordering in gismondine:
 a synchrotron powder diffraction study
 Note: pressure = 0 after decompression
;
_database_code_amcsd 0004634
_chemical_compound_source 'Ballyclare, Ireland'
_chemical_formula_sum 'Ca Al2 Si2 O12.95 H9.9'
_cell_length_a 10.0264
_cell_length_b 10.6094
_cell_length_c 9.8377
_cell_angle_alpha 90
_cell_angle_beta 92.369
_cell_angle_gamma 90
_cell_volume 1045.582
_exptl_crystal_density_diffrn      2.334
_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
_atom_site_U_iso_or_equiv
Ca   0.71640   0.07930   0.35600   1.00000   0.07100
All   0.09400   0.11200   0.16600   1.00000   0.02500
Al2   0.59300   0.86600   0.14800   1.00000   0.02500
Sil   0.41200   0.10800   0.18100   1.00000   0.02500
Si2   0.90900   0.86900   0.16000   1.00000   0.02500
O1   0.07700   0.16800   0.99900   1.00000   0.01300
O2   0.26100   0.06200   0.21200   1.00000   0.01300
O3   0.43500   0.15700   0.02700   1.00000   0.01300
O4   0.24300   0.40600   0.30300   1.00000   0.01300
O5   0.00600   0.98200   0.21500   1.00000   0.01300
O6   0.04800   0.24400   0.25400   1.00000   0.01300
O7   0.45900   0.23100   0.26900   1.00000   0.01300
O8   0.50500   0.98800   0.22200   1.00000   0.01300
Watl   0.24800   0.11000   0.50200   1.00000   0.03500
Wat2   0.58500   0.11700   0.55200   1.00000   0.03500
Wat3   0.91100   0.12000   0.49200   1.00000   0.03500
Wat4   0.80200   0.26800   0.24600   0.44000   0.03500
Wat5   0.74900   0.29400   0.39200   0.56000   0.03500
Wat6   0.75400   0.11000   0.01000   0.16000   0.03500
Wat7   0.75000   0.19400   0.16800   0.79000   0.03500