data_global _chemical_name_mineral 'Hoelite' loop_ _publ_author_name 'Prakash A' _journal_name_full 'Acta Crystallographica' _journal_volume 22 _journal_year 1967 _journal_page_first 439 _journal_page_last 440 _publ_section_title ; Refinement of the crystal structure of anthraquinone ; _database_code_amcsd 0009309 _chemical_formula_sum 'C7 O H4' _cell_length_a 15.810 _cell_length_b 3.942 _cell_length_c 7.895 _cell_angle_alpha 90 _cell_angle_beta 102.72 _cell_angle_gamma 90 _cell_volume 479.964 _exptl_crystal_density_diffrn 1.441 _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_U_iso_or_equiv C1 0.13140 0.41700 0.39850 ? C2 0.05070 0.27100 0.34060 ? C3 0.02770 0.13900 0.17420 ? C4 0.08500 0.15500 0.06160 ? C5 0.16620 0.29600 0.12150 ? C6 0.18940 0.42700 0.28940 ? C7 0.06050 0.01400 -0.11570 ? O8 0.11090 0.02300 -0.21190 ? H1 0.14500 0.51400 0.51900 0.04433 H2 0.00700 0.24500 0.41600 0.04433 H5 0.20700 0.32300 0.03600 0.04433 H6 0.24600 0.56500 0.33700 0.04433 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 C1 0.60245 0.50383 0.48675 0.09239 -0.01203 -0.03999 C2 0.55425 0.60223 0.41464 0.12627 0.15042 -0.02461 C3 0.38557 0.34087 0.50177 0.06776 0.18051 0.00000 C4 0.31327 0.38417 0.49877 0.10163 0.24669 0.04921 C5 0.39762 0.51013 0.65801 -0.05852 0.31889 0.07075 C6 0.51811 0.48651 0.63398 0.04928 -0.19254 -0.16764 C7 0.39762 0.51957 0.45670 0.12627 0.30686 0.07536 O8 0.53016 1.18321 0.51379 -0.34186 0.48737 -0.29221