data_global _chemical_name_mineral 'Portlandite' loop_ _publ_author_name 'Nagai T' 'Ito T' 'Hattori T' 'Yamanaka T' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 27 _journal_year 2000 _journal_page_first 462 _journal_page_last 466 _publ_section_title ; Compression mechanism and amorphization of portlandite, Ca(OH)2: structural refinement under pressure Sample: P = 2.4 GPa ; _database_code_amcsd 0008415 _chemical_formula_sum 'Ca (O2 H2)' _cell_length_a 3.5338 _cell_length_b 3.5338 _cell_length_c 4.7120 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 50.959 _exptl_crystal_density_diffrn 2.414 _symmetry_space_group_name_H-M 'P -3 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,-x+y,-z' '-x,-x+y,-z' '-x+y,-x,z' '-x+y,y,z' '-x,-y,-z' 'y,x,-z' '-y,x-y,z' 'x,x-y,z' 'x-y,x,-z' 'x-y,-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 0.00000 0.00000 0.00000 0.00418 O-H 0.33333 0.66667 0.24400 0.01520