data_5910013 loop_ _publ_author_name 'Torrie, B. H.' 'Weng, S.-X.' 'Powell, B. M.' _publ_section_title ; Structure of the \a-phase of solid methanol ; _journal_issue 3 _journal_name_full 'Molecular Physics' _journal_page_first 575 _journal_page_last 581 _journal_paper_doi 10.1080/00268978900101291 _journal_volume 67 _journal_year 1989 _chemical_formula_sum 'C D4 O' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_date 1990-11-19 _audit_creation_method CSD-ConQuest-V1 _audit_update_record ; downloaded from reciprocal.net on 07-23-05 by Girish Upreti,Portland State University ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.8728(2) _cell_length_b 4.6411(2) _cell_length_c 8.8671(4) _cell_volume 200.531(15) _cod_chemical_formula_sum_orig 'C1 D4 O1' _cod_database_code 5910013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.1847(8) 0.5074(15) 0.1055(4) O1 O 0.4450(8) 0.4750(13) 0.1721(4) D1 D 0.4940(12) 0.6533(10) 0.2316(6) D2 D 0.1504(12) 0.3126(16) 0.0397(7) D3 D 0.0289(8) 0.5217(11) 0.1882(5) D4 D 0.1837(11) 0.6828(16) 0.0275(7) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 D 0.23 O 0.68