data_global _chemical_name_mineral 'Lawsonite' loop_ _publ_author_name 'Libowitzky E' 'Armbruster T' _journal_name_full 'American Mineralogist' _journal_volume 80 _journal_year 1995 _journal_page_first 1277 _journal_page_last 1285 _publ_section_title ; Low-temperature phase transitions and the role of hydrogen bonds in lawsonite Sample: T = 233 K ; _database_code_amcsd 0001765 _chemical_formula_sum 'Ca Al2 Si2 O10 H4' _cell_length_a 5.852 _cell_length_b 8.777 _cell_length_c 13.113 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 673.523 _exptl_crystal_density_diffrn 3.099 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,y,z' '1/2+x,1/2-y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' 'x,-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-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 0.33250 0.25075 0.00700 Al 0.25000 0.25000 0.00000 0.00341 Ala 0.25000 0.25000 0.50000 0.00358 Si 0.00000 0.98049 0.13200 0.00361 Sia 0.00000 0.97895 0.36589 0.00379 O1 0.00000 0.04980 0.24919 0.00646 O2 0.27490 0.37470 0.11942 0.00659 O2a 0.27160 0.38008 0.38420 0.00570 O3 0.00000 0.13750 0.06359 0.00494 O3a 0.00000 0.13600 0.43420 0.00532 O4 0.00000 0.64060 0.05084 0.00557 O4a 0.00000 0.63460 0.45757 0.00722 O5 0.00000 0.60890 0.24855 0.01507 Hw 0.00000 0.64700 0.18700 0.04306 Hwa 0.00000 0.67700 0.28700 0.04179 Hh 0.00000 0.55500 0.03800 0.09119 Hha 0.00000 0.57100 0.42300 0.12285