#------------------------------------------------------------------------------ #$Date$ #$Revision$ #$URL$ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9013110 loop_ _publ_author_name 'Simon, A.' 'Borrmann, H.' 'Craubner, H.' _publ_section_title ; Crystal structure of ordered white phosphorus (beta-P) Locality: synthetic Sample: at T = 158.15 K Note: beta phase; transforms from alpha phase at T = 196.75 K ; _journal_name_full 'Phosphorus and Sulfur and the Related Elements' _journal_page_first 507 _journal_page_last 510 _journal_volume 30 _journal_year 1987 _chemical_formula_sum P _chemical_name_mineral Phosphorus _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.84 _cell_angle_beta 90.37 _cell_angle_gamma 71.56 _cell_length_a 11.450 _cell_length_b 5.503 _cell_length_c 11.261 _cell_volume 635.231 _[local]_cod_data_source_file 13228.cif _[local]_cod_data_source_block global loop_ _symmetry_equiv_pos_as_xyz x,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 Pl 0.67802 0.39370 0.00247 0.05150 P2 0.52922 0.88513 0.17722 0.05200 P3 0.18938 0.92202 0.05123 0.05130 P4 0.55505 0.84909 0.37360 0.05010 P5 0.02641 0.34671 0.31490 0.04960 P6 0.87186 0.35722 0.01126 0.05060 P7 0.67157 0.53535 0.30808 0.05600 P8 0.47750 0.58127 0.31956 0.05160 P9 0.13526 0.55621 0.37416 0.04800 P10 0.81346 0.05347 0.14518 0.05260 P1l 0.14244 0.15713 0.49419 0.04800 P12 0.22608 0.20514 0.31893 0.05050 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 Pl 0.03600 0.04960 0.05870 0.00050 -0.00480 -0.01960 P2 0.06390 0.05280 0.03050 -0.02180 -0.00450 0.00030 P3 0.06600 0.04450 0.04850 -0.01150 -0.00470 -0.02940 P4 0.06400 0.04720 0.04620 -0.01510 -0.00020 -0.02890 P5 0.03920 0.06270 0.05010 -0.01800 -0.00930 -0.02220 P6 0.05100 0.04860 0.06280 -0.03030 0.00510 -0.01910 P7 0.04090 0.04720 0.07090 0.00260 0.00060 -0.02510 P8 0.05340 0.04670 0.05670 -0.02910 -0.00170 -0.00760 P9 0.05980 0.03530 0.05760 -0.02160 0.00570 -0.02160 P10 0.06440 0.04810 0.03230 -0.01480 -0.00080 -0.00010 P1l 0.05950 0.04650 0.03050 -0.01630 -0.00040 -0.00400 P12 0.04390 0.05230 0.05150 -0.00410 0.01350 -0.02390