data_global _chemical_name_mineral 'Portlandite' loop_ _publ_author_name 'Iizuka R' 'Yagi T' 'Komatsu K' 'Gotou H' 'Tsuchiya T' 'Kusaba K' 'Kagi H' _journal_name_full 'American Mineralogist' _journal_volume 98 _journal_year 2013 _journal_page_first 1421 _journal_page_last 1428 _publ_section_title ; Crystal structure of the high-pressure phase of calcium hydroxide, portlandite: In situ powder and single crystal X-ray diffraction study Note: P = 8.9 GPa ; _database_code_amcsd 0020244 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca (O2 H2)' _cell_length_a 5.8882 _cell_length_b 6.8408 _cell_length_c 8.9334 _cell_angle_alpha 90 _cell_angle_beta 104.798 _cell_angle_gamma 90 _cell_volume 347.902 _exptl_crystal_density_diffrn 2.829 _symmetry_space_group_name_H-M 'I 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+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_U_iso_or_equiv Ca1 0.20800 0.00000 0.19800 0.00780 Ca2 0.71000 0.73600 0.16830 0.00780 O-H1 0.39000 0.26700 0.13700 0.02600 O-H2 0.72700 0.58700 0.40700 0.02600 O-H3 0.56000 -0.03200 0.36700 0.02600 O-H4 0.31600 0.74400 0.07900 0.02600