data_global _chemical_name_mineral 'Kolbeckite' loop_ _publ_author_name 'Bull I' 'Young V' 'Teat S J' 'Peng L' 'Grey C P' 'Parise J B' _journal_name_full 'Chemistry of Materials' _journal_volume 15 _journal_year 2003 _journal_page_first 3818 _journal_page_last 3825 _publ_section_title ; Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks ; _database_code_amcsd 0012220 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Sc P O6 H4' _cell_length_a 5.4429 _cell_length_b 10.2513 _cell_length_c 8.9094 _cell_angle_alpha 90 _cell_angle_beta 90.253 _cell_angle_gamma 90 _cell_volume 497.111 _exptl_crystal_density_diffrn 2.351 _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 Sc 0.08910 0.33377 0.20230 0.00520 P 0.08640 0.34670 -0.18010 0.00550 O2 0.11650 0.49480 -0.18250 0.00830 O3 0.10680 0.29500 -0.01990 0.01960 O4 -0.16600 0.31260 -0.24820 0.01220 O5 0.28420 0.28520 -0.27550 0.01170 Wat1 0.39740 0.46200 0.20360 0.02610 Wat6 0.07460 0.36540 0.44420 0.03000 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 Sc 0.00290 0.00260 0.01010 0.00010 -0.00080 0.00080 P 0.00430 0.00440 0.00770 -0.00010 -0.00140 -0.00050 O2 0.00780 0.00800 0.00920 0.00020 0.00000 0.00010 O3 0.02090 0.01860 0.01920 0.00010 0.00000 0.00030 O4 0.01200 0.01190 0.01300 0.00040 -0.00080 -0.00050 O5 0.01120 0.01090 0.01300 -0.00020 0.00020 -0.00040 Wat1 0.02500 0.02500 0.02800 -0.00030 0.00010 -0.00030 Wat6 0.03000 0.03000 0.02900 0.00100 -0.00020 -0.00010