data_global _chemical_name_mineral 'Fichtelite' loop_ _publ_author_name 'Mace H A' 'Peterson R C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 33 _journal_year 1995 _journal_page_first 7 _journal_page_last 11 _publ_section_title ; The crystal structure of fichtelite, a naturally occuring hydrocarbon ; _database_code_amcsd 0005418 _chemical_formula_sum 'C19 H33' _cell_length_a 10.706 _cell_length_b 7.458 _cell_length_c 10.824 _cell_angle_alpha 90 _cell_angle_beta 105.85 _cell_angle_gamma 90 _cell_volume 831.388 _exptl_crystal_density_diffrn 1.044 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+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 0.21850 0.44000 0.62330 ? C2 0.22710 0.34700 0.75020 ? C3 0.35960 0.37600 0.84110 ? C4 0.39420 0.57300 0.86510 ? C5 0.37430 0.67100 0.73540 ? C6 0.40930 0.87000 0.75140 ? C7 0.41890 0.95300 0.62560 ? C8 0.29590 0.91900 0.51770 ? C9 0.25950 0.71900 0.50460 ? C10 0.24260 0.64500 0.63480 ? C11 0.14230 0.69700 0.39250 ? C12 0.16540 0.76600 0.26880 ? C13 0.19090 0.96900 0.27800 ? C14 0.31220 -0.00500 0.39200 ? C15 0.20840 0.05800 0.15510 ? C16 0.21200 0.26200 0.17200 ? C17 0.09900 0.01600 0.04200 ? C18 0.32150 0.65700 0.95750 ? C19 0.12920 0.73200 0.66990 ? H1 0.26900 0.40000 0.58200 0.08000 H2 0.88100 -0.08000 0.43900 0.04000 H3 0.79700 -0.29000 0.26800 0.08000 H4 0.13500 0.41600 0.78400 0.07000 H5 0.57400 -0.16500 0.20000 0.06000 H6 0.65300 -0.21300 0.07400 0.08000 H7 0.50600 0.07200 0.10600 0.04000 H8 0.44600 0.61500 0.68100 0.04000 H9 0.48600 0.87200 0.80000 0.07000 H10 0.66200 0.43800 0.20500 0.07000 H11 0.50100 0.39000 0.40000 0.15000 H12 0.52200 0.55000 0.37500 0.16000 H13 0.77200 0.48000 0.46000 0.02000 H14 0.34600 0.61300 0.47800 0.07000 H15 0.96900 0.27000 0.59600 0.12000 H16 0.12600 0.60300 0.37500 0.01000 H17 0.26600 0.68000 0.25400 0.12000 H18 0.89400 0.24100 0.80400 0.02000 H19 0.89200 0.50800 0.70400 0.04000 H20 0.34700 0.11000 0.38600 0.12000 H21 0.39200 0.89000 0.35200 0.13000 H22 0.69400 0.50200 0.85700 0.06000 H23 0.09500 0.92900 0.02800 0.01000 H24 0.14400 0.09000 0.96700 0.14000 H25 -0.01500 0.04000 0.04500 0.12000 H26 0.22800 0.30000 0.10900 0.03000 H27 0.26300 0.33600 0.22600 0.05000 H28 0.20200 0.62000 0.92200 0.16000 H29 0.33400 0.81000 0.98400 0.09000 H30 0.33700 0.62300 0.02600 0.04000 H31 0.10300 0.68900 0.74700 0.07000 H32 0.04800 0.71000 0.61700 0.08000 H33 0.13100 0.85000 0.69500 0.10000 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 0.08400 0.05200 0.07100 -0.01100 0.01400 -0.00400 C2 0.07900 0.05500 0.08500 -0.00700 0.01000 0.01500 C3 0.09300 0.06500 0.07300 0.01500 0.02700 0.01400 C4 0.05600 0.06000 0.06300 0.00700 0.00900 -0.00200 C5 0.05500 0.06500 0.05700 0.00700 0.01500 -0.00300 C6 0.06900 0.06100 0.07000 -0.02000 0.00100 -0.00800 C7 0.05900 0.06400 0.07000 -0.01900 0.01100 -0.00400 C8 0.05300 0.05400 0.06100 -0.00400 0.01800 -0.00600 C9 0.05300 0.04400 0.05500 -0.00500 0.01000 -0.00600 C10 0.05500 0.04000 0.06600 -0.00300 0.00700 0.00300 C11 0.10300 0.03700 0.07300 -0.02300 0.00100 -0.00400 C12 0.08400 0.06100 0.05600 -0.00900 0.00200 -0.00200 C13 0.05100 0.06200 0.06400 0.00400 0.01700 -0.00300 C14 0.05800 0.06500 0.06100 -0.00800 0.01700 0.00000 C15 0.05700 0.10000 0.05700 0.00300 0.01500 0.01400 C16 0.15000 0.07400 0.07200 -0.04300 0.01000 0.02800 C17 0.11700 0.06400 0.09500 0.01300 0.02100 0.01500 C18 0.09900 0.08500 0.05800 0.01000 0.02900 0.00700 C19 0.04600 0.08500 0.07800 0.00400 0.02400 0.00800