data_global
_chemical_name_mineral 'Karpatite'
loop_
_publ_author_name
'Fawcett J K'
'Trotter J'
_journal_name_full 'Proceedings of the Royal Society of London'
_journal_volume A289 
_journal_year 1966
_journal_page_first 366
_journal_page_last 376
_publ_section_title
;
 The crystal and molecular structure of coronene
;
_database_code_amcsd 0015362
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'C2 H'
_cell_length_a 16.11
_cell_length_b 4.70
_cell_length_c 10.10
_cell_angle_alpha 90
_cell_angle_beta 110.9
_cell_angle_gamma 90
_cell_volume 714.425
_exptl_crystal_density_diffrn      1.396
_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  -0.12010  -0.40790   0.03810 ?
C2  -0.11220  -0.47880   0.17820 ?
C3  -0.04970  -0.36000   0.29130 ?
C4   0.01210  -0.16070   0.27860 ?
C5   0.07990  -0.03390   0.39410 ?
C6   0.13640   0.15550   0.37610 ?
C7   0.13390   0.24440   0.24100 ?
C8   0.19090   0.44900   0.21670 ?
C9   0.18430   0.52860   0.08470 ?
C10  -0.06060  -0.20290   0.01830 ?
C11   0.00570  -0.08230   0.13800 ?
C12   0.06660   0.12100   0.12060 ?
H2  -0.15740  -0.63380   0.19460   0.06713
H3  -0.04440  -0.42140   0.39400   0.06713
H5   0.08270  -0.09550   0.49550   0.06206
H6   0.18760   0.24620   0.46470   0.06333
H8   0.24060   0.54400   0.30840   0.05953
H9   0.22830   0.68480   0.06960   0.07346
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 0.06110 0.06830 0.04810 -0.00440 -0.01860 0.00710
C2 0.07990 0.07310 0.05930 -0.00410 -0.02620 0.00680
C3 0.06850 0.08290 0.06620 0.00590 -0.01810 0.00940
C4 0.05680 0.07200 0.05390 -0.00430 -0.01860 0.00670
C5 0.05070 0.09070 0.07160 0.00260 -0.01660 0.00670
C6 0.05240 0.09220 0.07090 -0.01030 -0.02120 0.00500
C7 0.05400 0.07310 0.05460 -0.00960 -0.01580 0.00630
C8 0.06510 0.08450 0.06160 -0.01970 -0.02170 0.00220
C9 0.08180 0.07330 0.06290 -0.01820 -0.02040 0.00350
C10 0.05120 0.05850 0.04520 -0.00870 -0.01570 0.00670
C11 0.04770 0.06320 0.04300 0.00190 -0.01620 0.00640
C12 0.04670 0.06250 0.04280 -0.00520 -0.01580 0.00690