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 = 295 K ; _database_code_amcsd 0001766 _chemical_formula_sum 'Ca Al2 Si2 O10 H4' _cell_length_a 5.847 _cell_length_b 8.790 _cell_length_c 13.128 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 674.715 _exptl_crystal_density_diffrn 3.093 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+z' '-x,-y,-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 0.33321 0.25000 0.00879 Al 0.25000 0.25000 0.00000 0.00432 Si 0.00000 0.98043 0.13300 0.00441 O1 0.00000 0.04960 0.25000 0.00811 O2 0.27263 0.37884 0.11693 0.00738 O3 0.00000 0.13758 0.06497 0.00595 O4 0.00000 0.63922 0.04793 0.00817 O5 0.00000 0.60930 0.25000 0.01976 Hw 0.00000 0.66000 0.19900 0.04939 Hh 0.00000 0.55900 0.05400 0.08992