data_global _chemical_name_mineral 'Boron' loop_ _publ_author_name 'Callmer B' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 33 _journal_year 1977 _journal_page_first 1951 _journal_page_last 1954 _publ_section_title ; An accurate refinement of the beta-rhombohedral boron structure ; _database_code_amcsd 0009595 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'B34.964' _cell_length_a 10.9251 _cell_length_b 10.9251 _cell_length_c 23.8143 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2461.610 _exptl_crystal_density_diffrn 2.295 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv B1 0.17302 0.17400 0.17661 1.00000 0.00618 B2 0.31887 0.29536 0.12935 1.00000 0.00514 B3 0.26165 0.21766 0.41974 1.00000 0.00570 B4 0.23496 0.25151 0.34689 1.00000 0.00532 B5 0.05436 0.10872 0.94389 1.00000 0.00496 B6 0.08640 0.17280 0.01309 1.00000 0.00503 B7 0.10981 0.21961 0.88617 1.00000 0.00494 B8 0.17017 0.34034 0.02778 1.00000 0.00564 B9 0.12873 0.25746 0.76625 1.00000 0.00503 B10 0.10211 0.20421 0.69851 1.00000 0.00476 B11 0.05652 0.11303 0.32659 1.00000 0.00500 B12 0.08962 0.17924 0.39902 1.00000 0.00531 B13 0.05784 0.11568 0.55385 0.73400 0.01051 B14 0.00000 0.00000 0.38535 1.00000 0.00483 B15 0.00000 0.00000 0.50000 1.00000 0.01292 B16 0.05574 0.11147 0.11727 0.24800 0.00418