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