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 = 1.9 GPa
;
_database_code_amcsd 0004633
_chemical_compound_source 'Ballyclare, Ireland'
_chemical_formula_sum 'Ca Al2 Si2 O13 H10'
_cell_length_a 9.7975
_cell_length_b 10.626
_cell_length_c 9.6977
_cell_angle_alpha 90
_cell_angle_beta 91.225
_cell_angle_gamma 90
_cell_volume 1009.380
_exptl_crystal_density_diffrn      2.423
_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_U_iso_or_equiv
Ca   0.74400   0.07770   0.34600   0.09100
All   0.09600   0.11400   0.17000   0.03200
Al2   0.58300   0.86000   0.15800   0.03200
Sil   0.41700   0.10800   0.18400   0.03200
Si2   0.90900   0.86200   0.16300   0.03200
O1   0.07100   0.16400   0.00000   0.02600
O2   0.26100   0.07100   0.22000   0.02600
O3   0.43400   0.13900   0.02200   0.02600
O4   0.24800   0.39700   0.30300   0.02600
O5   0.00600   0.97800   0.21200   0.02600
O6   0.02900   0.23300   0.27100   0.02600
O7   0.48500   0.22500   0.26700   0.02600
O8   0.50000   0.98500   0.23600   0.02600
Watl   0.26000   0.11100   0.49700   0.03800
Wat2   0.59700   0.12800   0.51900   0.03800
Wat3   0.90600   0.11900   0.51400   0.03800
Wat5   0.76400   0.30300   0.32600   0.03800
Wat7   0.75800   0.14900   0.09900   0.03800