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: ambient pressure ; _database_code_amcsd 0004631 _chemical_compound_source 'Ballyclare, Ireland' _chemical_formula_sum 'Ca Al2 Si2 O12.77 H9.54' _cell_length_a 10.0155 _cell_length_b 10.6051 _cell_length_c 9.8277 _cell_angle_alpha 90 _cell_angle_beta 92.409 _cell_angle_gamma 90 _cell_volume 1042.930 _exptl_crystal_density_diffrn 2.319 _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 0.71590 0.07720 0.35640 1.00000 0.05200 All 0.09870 0.11360 0.16710 1.00000 0.01500 Al2 0.59170 0.86520 0.15140 1.00000 0.01500 Sil 0.41100 0.10880 0.17910 1.00000 0.01500 Si2 0.91010 0.87000 0.16180 1.00000 0.01500 O1 0.07200 0.15900 0.99810 1.00000 0.00500 O2 0.26080 0.06700 0.21500 1.00000 0.00500 O3 0.43500 0.15100 0.02370 1.00000 0.00500 O4 0.24300 0.40100 0.30200 1.00000 0.00500 O5 0.00400 0.98600 0.21700 1.00000 0.00500 O6 0.04300 0.24120 0.26100 1.00000 0.00500 O7 0.46100 0.22700 0.27300 1.00000 0.00500 O8 0.50400 0.98900 0.22200 1.00000 0.00500 Watl 0.25400 0.10400 0.50300 1.00000 0.02200 Wat2 0.59100 0.12200 0.53600 1.00000 0.02200 Wat3 0.91100 0.11600 0.49500 1.00000 0.02200 Wat4 0.77700 0.23900 0.24000 0.38000 0.02200 Wat5 0.73400 0.30700 0.41000 0.62000 0.02200 Wat6 0.77700 0.08300 0.04000 0.15000 0.02200 Wat7 0.76000 0.19800 0.14700 0.62000 0.02200