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 = 155 K ; _database_code_amcsd 0001764 _chemical_formula_sum 'Ca Al2 Si2 O10 H4' _cell_length_a 5.853 _cell_length_b 8.766 _cell_length_c 13.100 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 672.127 _exptl_crystal_density_diffrn 3.105 _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 0.33211 0.25098 0.00518 Al 0.25000 0.25000 0.00000 0.00251 Ala 0.25000 0.25000 0.50000 0.00286 Si 0.00000 0.98030 0.13184 0.00294 Sia 0.00000 0.97837 0.36563 0.00306 O1 0.00000 0.05004 0.24891 0.00527 O2 0.27560 0.37319 0.12012 0.00565 O2a 0.27153 0.37979 0.38414 0.00434 O3 0.00000 0.13730 0.06313 0.00431 O3a 0.00000 0.13550 0.43421 0.00418 O4 0.00000 0.64020 0.05104 0.00443 O4a 0.00000 0.63280 0.45915 0.00545 O5 0.00000 0.60870 0.24826 0.01127 Hw 0.00000 0.64200 0.18700 0.02406 Hwa 0.00000 0.67800 0.28700 0.04433 Hh 0.00000 0.54100 0.03500 0.04559 Hha 0.00000 0.57100 0.41500 0.08992