data_global _amcsd_formula_title 'Ti6(CH3COO)8(OPr)8O4' loop_ _publ_author_name 'Laaziz P I' 'Larbot A' 'Guizard C' 'Durand J' 'Cot L' 'Joffre J' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 2332 _journal_page_last 2334 _publ_section_title ; Structure de Ti6(CH3COO)8(OPR)8O4 ; _database_code_amcsd 0010233 _chemical_formula_sum 'Ti3 O14 C20' _cell_length_a 9.361 _cell_length_b 11.852 _cell_length_c 15.791 _cell_angle_alpha 108.54 _cell_angle_beta 96.54 _cell_angle_gamma 106.07 _cell_volume 1556.435 _exptl_crystal_density_diffrn 1.297 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_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 Til 0.21380 0.20250 0.58420 0.00490 Ti2 0.02900 -0.06500 0.62260 0.00480 Ti3 0.26150 0.14500 0.79350 0.00590 O1 0.17190 0.10130 0.65580 0.00480 O2 0.02700 0.12040 0.49510 0.00460 O3 0.17220 0.33470 0.64950 0.00640 O4 0.44200 0.28160 0.64810 0.00600 O5 0.29310 0.06600 0.50210 0.00540 O6 0.29340 0.30070 0.49940 0.00650 O7 0.11080 0.22560 0.37180 0.00630 O8 0.14290 -0.00740 0.36270 0.00580 O9 0.80400 0.13920 0.38000 0.00580 O10 0.91420 0.00810 0.23560 0.00540 O11 0.35310 0.15180 0.90000 0.00790 O12 0.17210 0.25920 0.83820 0.00830 O13 0.38020 0.01810 0.73200 0.00630 O14 0.44920 0.27700 0.78630 0.00740 C1 0.23700 0.30600 0.42500 0.00060 C2 0.32300 0.41000 0.39400 0.00080 C3 0.75500 0.01000 0.57700 0.00060 C4 0.69400 0.11600 0.61000 0.00080 C5 0.50400 0.31500 0.73000 0.00050 C6 0.66400 0.41400 0.76200 0.00080 C7 0.66600 0.08600 0.32900 0.00050 C8 0.56100 0.16600 0.35700 0.00080 C9 0.14800 0.45000 0.66900 0.00150 C10 0.73100 0.44900 0.26800 0.00170 C11 0.02800 0.45000 0.60400 0.00160 C12 0.46700 0.13900 0.96000 0.00140 C13 0.45000 0.19100 0.05500 0.00160 C14 0.62000 0.18300 0.94300 0.00150 C15 0.15200 0.34500 0.91100 0.00250 C16 0.24900 0.43700 0.96900 0.00300 C17 0.99200 0.33900 0.89700 0.00310 C18 0.96900 0.05000 0.16500 0.00090 C19 0.91900 0.16100 0.16300 0.00130 C20 0.13100 0.05900 0.16700 0.00170