data_global _chemical_name_mineral 'Portlandite' loop_ _publ_author_name 'Desgranges L' 'Grebille D' 'Calvarin g' 'Chevrier G' 'Floquet N' 'Niepce J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 49 _journal_year 1993 _journal_page_first 812 _journal_page_last 817 _publ_section_title ; Hydrogen thermal motion in calcium hydroxide: Ca (O H)2 _cod_database_code 1001788 ; _database_code_amcsd 0009877 _chemical_formula_sum 'O2 H1.998 Ca' _cell_length_a 3.589 _cell_length_b 3.589 _cell_length_c 4.911 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 54.783 _exptl_crystal_density_diffrn 2.246 _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_occupancy O1 0.33333 0.66667 0.76580 1.00000 H1 0.35990 0.71980 0.57250 0.33300 Ca1 0.00000 0.00000 0.00000 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.00310 0.00310 0.00440 0.00155 0.00000 0.00000 H1 0.02040 0.02040 0.01130 0.01360 0.00140 -0.00140 Ca1 0.00150 0.00150 0.00610 0.00075 0.00000 0.00000