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 = 1.6 GPa ; _database_code_amcsd 0004632 _chemical_compound_source 'Ballyclare, Ireland' _chemical_formula_sum 'Ca Al2 Si2 O13 H10' _cell_length_a 9.8917 _cell_length_b 10.5948 _cell_length_c 9.7482 _cell_angle_alpha 90 _cell_angle_beta 92.200 _cell_angle_gamma 90 _cell_volume 1020.864 _exptl_crystal_density_diffrn 2.396 _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 0.72850 0.08240 0.35430 1.00000 0.07000 All 0.09500 0.11300 0.16800 1.00000 0.02600 Al2 0.59100 0.86300 0.15100 1.00000 0.02600 Sil 0.41200 0.11200 0.18300 1.00000 0.02600 Si2 0.90900 0.86600 0.16300 1.00000 0.02600 O1 0.07100 0.16000 0.99800 1.00000 0.01600 O2 0.26000 0.07200 0.22100 1.00000 0.01600 O3 0.43600 0.15100 0.02600 1.00000 0.01600 O4 0.24300 0.40400 0.29800 1.00000 0.01600 O5 0.00500 0.98000 0.21800 1.00000 0.01600 O6 0.03600 0.23600 0.26900 1.00000 0.01600 O7 0.47100 0.22600 0.27800 1.00000 0.01600 O8 0.50100 0.98800 0.22000 1.00000 0.01600 Watl 0.25900 0.10200 0.50100 1.00000 0.03300 Wat2 0.59200 0.12500 0.53200 1.00000 0.03300 Wat3 0.91000 0.12200 0.50300 1.00000 0.03300 Wat4 0.77000 0.27400 0.20000 0.23000 0.03300 Wat5 0.74500 0.31800 0.36000 0.77000 0.03300 Wat6 0.76000 0.15200 0.06000 0.50000 0.03300 Wat7 0.76700 0.17500 0.14000 0.50000 0.03300