data_global _chemical_name_mineral 'Topaz' loop_ _publ_author_name 'Alberico A' 'Ferrando S' 'Ivaldi G' 'Ferraris G' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 875 _journal_page_last 881 _publ_section_title ; X-ray single-crystal structure refinement of an OH-rich topaz from Sulu UHP terrane (Eastern China) - Structural foundation of the correlation between cell parameters and fluorine content ; _database_code_amcsd 0007017 _chemical_compound_source 'Sulu UHP terrane, Eastern China' _chemical_formula_sum 'Al2 Si O4.6 F1.4 H.6' _cell_length_a 4.6696 _cell_length_b 8.8486 _cell_length_c 8.3915 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 346.732 _exptl_crystal_density_diffrn 3.503 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-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 Al 0.90543 0.13126 0.08148 1.00000 0.00543 Si 0.40000 0.94092 0.25000 1.00000 0.00471 O1 0.79373 0.53096 0.25000 1.00000 0.00619 O2 0.45186 0.75634 0.25000 1.00000 0.00619 O3 0.78824 0.01025 0.90720 1.00000 0.00607 F 0.90221 0.75257 0.05998 0.70000 0.00823 O 0.90221 0.75257 0.05998 0.30000 0.00823 H 0.96000 0.76000 0.15000 0.30000 ? 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 Al 0.00555 0.00531 0.00544 0.00012 -0.00009 -0.00012 Si 0.00465 0.00482 0.00467 0.00017 0.00000 0.00000 O1 0.00546 0.00702 0.00610 0.00087 0.00000 0.00000 O2 0.00705 0.00482 0.00668 0.00063 0.00000 0.00000 O3 0.00588 0.00641 0.00590 0.00101 -0.00124 0.00010 F 0.00779 0.00843 0.00846 -0.00190 0.00054 0.00087 O 0.00779 0.00843 0.00846 -0.00190 0.00054 0.00087