data_global _chemical_name_mineral 'Lawsonite' loop_ _publ_author_name 'Comodi P' 'Zanazzi P F' _journal_name_full 'American Mineralogist' _journal_volume 81 _journal_year 1996 _journal_page_first 833 _journal_page_last 841 _publ_section_title ; Effects of temperature and pressure on the structure of lawsonite P = 0.001 kbar, T = 444 C ; _database_code_amcsd 0001803 _chemical_formula_sum 'Ca Al2 Si2 O10' _cell_length_a 8.852 _cell_length_b 5.882 _cell_length_c 13.194 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 686.978 _exptl_crystal_density_diffrn 2.999 _symmetry_space_group_name_H-M 'C c m 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 0.33270 0.00000 0.25000 ? Al 0.25000 0.25000 0.00000 ? Si 0.97980 0.00000 0.13300 ? O1 0.04670 0.00000 0.25000 ? O2 0.37960 0.27280 0.11670 ? O3 0.13740 0.00000 0.06590 ? O4 0.64060 0.00000 0.04740 ? O5 0.61100 0.00000 0.25000 ? 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 Ca 0.02600 0.01900 0.01800 0.00000 0.00000 0.00000 Al 0.01160 0.00800 0.01000 0.00040 -0.00190 -0.00110 Si 0.00990 0.00870 0.00840 0.00000 0.00030 0.00000 O1 0.02700 0.02700 0.00400 0.00000 0.00000 0.00000 O2 0.01600 0.01000 0.01700 0.00100 -0.00500 -0.00400 O3 0.01200 0.01500 0.01100 0.00000 0.00000 0.00000 O4 0.00800 0.01000 0.01900 0.00000 0.00310 0.00000 O5 0.03900 0.06600 0.02000 0.00000 0.00000 0.00000