data_global _chemical_name_mineral 'Datolite' loop_ _publ_author_name 'Foit F F' 'Phillips M W' 'Gibbs G V' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 909 _journal_page_last 914 _publ_section_title ; A refinement of the crystal structure of datolite, CaBSiO4(OH) ; _database_code_amcsd 387 _chemical_formula_sum 'Ca Si B O5 H' _cell_length_a 4.832 _cell_length_b 7.608 _cell_length_c 9.636 _cell_angle_alpha 90.0 _cell_angle_beta 90.4 _cell_angle_gamma 90.0 _cell_volume 354.229 _exptl_crystal_density_diffrn 3.0 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.99176 0.10618 0.33611 Si 0.46882 0.26626 0.0844 B 0.5683 0.4107 0.3415 O1 0.2401 0.4008 0.0376 O2 0.6694 0.301 0.4575 O3 0.6755 0.3346 0.2104 O4 0.3152 0.0876 0.146 O5 0.2588 0.4137 0.3363 H 0.2 0.444 0.405 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 0.00393 0.00487 0.00409 -0.00043 0.00045 -0.00026 Si 0.00293 0.00299 0.00273 0.00061 0.00021 -0.00026 B 0.00335 0.00434 0.00503 -0.00015 0.00045 0.00093 O1 0.00723 0.00815 0.00734 0.00201 -0.00031 -7e-05 O2 0.00577 0.00783 0.00503 0.00134 0.00047 0.00141 O3 0.005 0.00833 0.00433 0.0011 -0.00019 -0.00186 O4 0.00712 0.00402 0.0088 0.00011 0.00262 0.0003 O5 0.00458 0.00874 0.00734 0.00162 0.00083 0.00015 H 0.00988 0.00988 0.00988 0.0 7e-05 0.0