data_global _chemical_name_mineral 'Hydroxylherderite' loop_ _publ_author_name 'Gatta G D' 'Jacobsen S D' 'Vignola P' 'McIntyre G J' 'Guastella G' 'Abate L F' _journal_name_full 'Mineralogical Magazine' _journal_volume 78 _journal_year 2014 _journal_page_first 723 _journal_page_last 737 _publ_section_title ; Single-crystal neutron diffraction and Raman spectroscopic study of hydroxylherderite, CaBePO4(OH,F) ; _database_code_amcsd 0020485 _chemical_compound_source 'Bennett pegmatite, Buckfield, Oxford County, Maine, USA' _chemical_formula_sum 'Ca Na.01 Be.98 Li.01 P.98 Si.03 O4.835 F.165 H.835' _cell_length_a 9.7856 _cell_length_b 7.6607 _cell_length_c 4.8025 _cell_angle_alpha 90 _cell_angle_beta 90.02 _cell_angle_gamma 90 _cell_volume 360.017 _exptl_crystal_density_diffrn 2.984 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ca1 0.33105 0.11140 0.99740 1.00000 0.00880 Na1 0.33105 0.11140 0.99740 0.01000 0.00880 Be1 0.33893 0.41390 0.53513 0.98000 0.00790 Li1 0.33893 0.41390 0.53513 0.01000 0.00790 P1 0.08136 0.27109 0.47045 0.98000 0.00606 Si1 0.08136 0.27109 0.47045 0.03000 0.00606 O1 0.03960 0.39878 0.24679 1.00000 0.00935 O2 0.45868 0.28353 0.65239 1.00000 0.00862 O3 0.19329 0.34467 0.66626 1.00000 0.00902 O4 0.14216 0.10671 0.32955 1.00000 0.00935 O5 0.33381 0.41306 0.20330 0.83500 0.01030 F1 0.33381 0.41306 0.20330 0.16500 0.01030 H1 0.41950 0.45665 0.13028 0.83500 0.02860 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 Ca1 0.00840 0.00890 0.00910 -0.00090 0.00140 -0.00140 Na1 0.00840 0.00890 0.00910 -0.00090 0.00140 -0.00140 Be1 0.00750 0.00760 0.00860 -0.00010 0.00110 0.00000 Li1 0.00750 0.00760 0.00860 -0.00010 0.00110 0.00000 P1 0.00530 0.00590 0.00690 -0.00010 0.00090 0.00000 Si1 0.00530 0.00590 0.00690 -0.00010 0.00090 0.00000 O1 0.00940 0.00840 0.01020 0.00050 0.00030 0.00240 O2 0.00720 0.00910 0.00960 0.00220 0.00250 0.00110 O3 0.00690 0.01140 0.00880 -0.00230 0.00060 -0.00090 O4 0.01090 0.00650 0.01070 0.00160 0.00330 -0.00010 O5 0.01040 0.01200 0.00830 0.00060 0.00020 0.00030 F1 0.01040 0.01200 0.00830 0.00060 0.00020 0.00030 H1 0.01960 0.03740 0.02880 -0.00730 0.00780 0.00410