data_global _amcsd_formula_title 'C9H17O4P' loop_ _publ_author_name 'Marsh R E' _journal_name_full 'Acta Crystallographica, Section A' _journal_volume 50 _journal_year 1994 _journal_page_first 450 _journal_page_last 455 _publ_section_title ; The centrosymmetric - noncentrosymmetric ambiguity: some more examples ; _database_code_amcsd 0009333 _chemical_formula_sum 'C9 H17 O4 P' _cell_length_a 12.385 _cell_length_b 6.590 _cell_length_c 13.394 _cell_angle_alpha 90 _cell_angle_beta 98.00 _cell_angle_gamma 90 _cell_volume 1082.541 _exptl_crystal_density_diffrn 1.351 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-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 C1 0.56980 -0.20860 0.33850 0.03330 C2 0.44720 -0.17170 0.30840 0.03740 C3 0.42850 -0.05940 0.20850 0.03320 C4 0.31250 0.00810 0.17070 0.04460 C5 0.30800 0.12510 0.07260 0.05460 C6 0.38670 0.30490 0.08210 0.05500 C7 0.50360 0.23900 0.12180 0.04130 C8 0.50550 0.12710 0.22060 0.02910 C9 0.60640 -0.22160 0.45000 0.05410 HO2 0.73870 0.22180 0.34180 0.08900 HO3 0.66120 -0.41520 0.31010 0.10300 HO4 0.50380 0.33110 0.30280 0.09800 H2a 0.42070 -0.09900 0.35980 0.04700 H2b 0.40820 -0.29260 0.30390 0.06100 H3 0.45530 -0.14740 0.16120 0.04000 H4a 0.28950 0.08400 0.22890 0.04400 H4b 0.26650 -0.11060 0.16150 0.05400 H5a 0.23310 0.17590 0.05060 0.07100 H5b 0.32490 0.03560 0.01360 0.06600 H6a 0.36440 0.40210 0.13840 0.07000 H6b 0.38650 0.35360 0.01830 0.06500 H7a 0.55740 0.35130 0.13640 0.06700 H7b 0.53060 0.14550 0.07770 0.04300 H9a 0.68970 -0.25070 0.46380 0.07600 H9b 0.59430 -0.09910 0.48100 0.08400 H9c 0.56890 -0.31220 0.47910 0.08100 O1 0.70080 -0.06190 0.19700 0.03770 O2 0.69660 0.13260 0.36070 0.04010 O3 0.59300 -0.39390 0.28900 0.04530 O4 0.46930 0.25060 0.29700 0.03760 P 0.63259 0.00341 0.27519 0.02850