#------------------------------------------------------------------------------ #$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $ #$Revision: 211196 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/07/1540768.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1540768 loop_ _publ_author_name 'Zhou, O.' 'Cox, D.E.' _publ_section_title ; Structures of C60 intercalation compounds ; _journal_name_full 'Journal of Physics and Chemistry of Solids' _journal_page_first 1373 _journal_page_last 1390 _journal_volume 53 _journal_year 1992 _chemical_formula_sum 'C60 I3.83' _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 9.962 _cell_length_b 9.962 _cell_length_c 9.984 _cell_volume 858.081 _citation_journal_id_ASTM JPCSAW _cod_data_source_file Zhou_JPCSAW_1992_1782.cif _cod_data_source_block C60I3.83 _cod_database_code 1540768 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv C5 C 0.3264 0.0608 0.1891 1 0.0 I1 I 0.6423 0.2846 0.4463 0.164 0.0 C1 C 0.0868 0.293 0.2409 1 0.0 C3 C 0.0579 0.1624 0.3248 1 0.0 C9 C 0.2988 0.181 0.2409 1 0.0 C7 C 0.1617 0.1076 0.3248 1 0.0 C6 C 0.3265 0.3062 0.1605 1 0.0 I3 I 0.5373 0.0746 0.5 0.3101 0.0 C10 C 0.3829 0.3167 0.0248 1 0.0 C2 C 0.2183 0.3634 0.1605 1 0.0 C8 C 0.3804 0.0709 0.059 1 0.0 C4 C 0.2077 0.4093 0.0248 1 0.0 I2 I 0.6423 0.2846 0.5537 0.164 0.0