data_PCOD1000014 _publ_section_title ; Structure prediction by GRINSP 1.00 - 2004 (A. Le Bail) AlF3 - PCOD1000014 - t-AlF3 - R = 0.0159 Probable space group: P 4/N M M ; _chemical_formula_sum "Al F3" _cell_length_a 10.2102 _cell_length_b 10.2102 _cell_length_c 7.2408 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 754.83 _symmetry_space_group_name_H-M "P1" loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.00016 0.00084 -0.00397 Al2 0.49965 0.50072 0.00057 Al3 0.49914 0.00006 -0.00346 Al4 -0.00087 0.50001 -0.00176 Al5 0.24686 -0.41175 0.32631 Al6 0.25021 0.91511 0.32748 Al7 0.91232 0.24857 0.32537 Al8 -0.41423 0.25023 0.32681 Al9 0.74847 0.08434 -0.33354 Al10 0.75013 0.41170 -0.32834 Al11 0.08398 0.75087 -0.33179 Al12 0.41053 0.74786 -0.32953 Al13 0.24912 0.25041 0.41803 Al14 0.74714 0.74854 -0.42526 Al15 0.25042 0.25068 -0.08180 Al16 0.74960 0.75154 0.07463 F1 0.12235 0.12240 -0.08234 F2 -0.05759 0.12384 0.15449 F3 -0.11955 0.04821 -0.17544 F4 0.11955 -0.04738 0.16761 F5 0.05577 -0.12304 -0.16220 F6 -0.12230 -0.12063 0.07451 F7 0.61940 0.44893 -0.16894 F8 0.44266 0.62124 -0.16203 F9 0.37813 0.37851 -0.07753 F10 0.62197 0.62307 0.07543 F11 0.55565 0.37919 0.16197 F12 0.37934 0.55200 0.16861 F13 0.62153 0.05382 -0.16578 F14 0.37761 0.12208 -0.08247 F15 0.54997 0.12088 0.16459 F16 0.37765 -0.05349 0.16052 F17 0.44770 -0.12100 -0.17066 F18 0.62135 -0.12117 0.07574 F19 0.04759 0.61826 -0.17481 F20 0.12179 0.37805 -0.07795 F21 -0.05033 0.38186 0.17010 F22 -0.12310 0.44160 -0.16037 F23 -0.12274 0.62312 0.07339 F24 0.12123 0.55909 0.15646 F25 0.24914 -0.24816 0.23779 F26 0.23711 -0.57525 0.41267 F27 0.12086 -0.36874 0.49162 F28 0.36615 -0.37683 0.50386 F29 0.25982 1.07594 0.42160 F30 0.12939 0.87558 0.50181 F31 0.37365 0.86839 0.49505 F32 0.74896 0.25078 0.23652 F33 1.07445 0.23907 0.41627 F34 0.86768 0.12245 0.48982 F35 0.87464 0.36697 0.50393 F36 -0.57641 0.26044 0.41664 F37 -0.37704 0.12891 0.50070 F38 -0.36975 0.37357 0.49587 F39 0.74916 0.24729 -0.24215 F40 0.73778 -0.07686 -0.42619 F41 0.75866 0.57401 -0.41923 F42 0.24698 0.74806 -0.24132 F43 -0.07807 0.76049 -0.42229 F44 0.57256 0.73793 -0.42195 F45 0.24977 0.24742 0.16743 F46 0.24949 0.25335 0.66877 F47 0.74816 0.75120 -0.17448 F48 0.74883 0.74868 -0.67577 # # Coordination Sequence : # # PCOD1000014 # 3 # 6 8 2 # 6 22 50 86 150 210 306 406 # 6 20 48 90 144 208 299 410 # 6 22 46 90 134 222 286 406 #