data_global _chemical_name_mineral 'Hydroxylherderite' loop_ _publ_author_name 'Lager G A' 'Gibbs G V' _journal_name_full 'American Mineralogist' _journal_volume 59 _journal_year 1974 _journal_page_first 919 _journal_page_last 925 _publ_section_title ; A refinement of the crystal structure of herderite, CaBePO4OH ; _database_code_amcsd 413 _chemical_formula_sum 'Ca P Be O5 H' _cell_length_a 9.789 _cell_length_b 7.661 _cell_length_c 4.804 _cell_angle_alpha 90.0 _cell_angle_beta 90.02 _cell_angle_gamma 90.0 _cell_volume 360.269 _exptl_crystal_density_diffrn 2.97 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.3309 0.1116 0.9974 P 0.0815 0.271 0.4708 Be 0.3398 0.4141 0.537 O1 0.0396 0.3988 0.2466 O2 0.4585 0.2835 0.6521 O3 0.1935 0.3445 0.6669 O4 0.1428 0.1059 0.3305 O-H 0.3332 0.4123 0.2039 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 0.00485 0.00565 0.00631 0.0 0.00095 -0.00131 P 0.00243 0.00268 0.00409 0.0 0.00048 0.00056 Be 0.00777 0.00387 0.00596 0.0 -0.00071 0.00112 O1 0.00631 0.00773 0.00818 0.0 -0.00071 0.00242 O2 0.0034 0.00743 0.00783 0.00114 0.00262 0.00186 O3 0.00388 0.00981 0.00631 -0.00304 -0.00048 -0.00093 O4 0.00825 0.00476 0.009 0.00152 0.00429 0.0 O-H 0.00583 0.00922 0.00479 0.00114 -0.00071 0.00037