data_global _chemical_name_mineral 'Hubeite' loop_ _publ_author_name 'Cooper M A' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 825 _journal_page_last 834 _publ_section_title ; The crystal structure of hubeite, a novel sorosilicate mineral ; _database_code_amcsd 0005941 _chemical_formula_sum 'Fe.94 Al.04 Mg.04 Mn.87 Ca2.12 Si4 O15 H5' _cell_length_a 9.9653 _cell_length_b 13.9171 _cell_length_c 6.5703 _cell_angle_alpha 133.264 _cell_angle_beta 101.414 _cell_angle_gamma 66.302 _cell_volume 603.478 _exptl_crystal_density_diffrn 2.998 _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_occupancy _atom_site_U_iso_or_equiv Fe3+ 0.12336 0.89658 0.01858 0.94000 0.00730 Al 0.12336 0.89658 0.01858 0.04000 0.00730 Mg 0.12336 0.89658 0.01858 0.04000 0.00730 Mn 0.00897 0.29187 0.01555 0.87000 0.00940 Ca 0.00897 0.29187 0.01555 0.12000 0.00940 Ca1 0.61932 0.36094 0.00460 1.00000 0.01090 Ca2 0.19528 0.47015 0.06104 1.00000 0.01310 Si1 0.89574 0.77879 0.56898 1.00000 0.00870 Si2 0.75432 0.60786 0.52352 1.00000 0.00830 Si3 0.40783 0.69102 0.55270 1.00000 0.00860 Si4 0.18597 0.92302 0.57705 1.00000 0.00870 O1 0.80640 0.94162 0.69740 1.00000 0.01120 O2 -0.01180 0.23117 0.23020 1.00000 0.01170 O3 0.96920 0.66894 0.24700 1.00000 0.01260 O4 0.76290 0.73150 0.55210 1.00000 0.01450 O5 0.79620 0.46530 0.19290 1.00000 0.01230 O6 0.84980 0.59500 0.73310 1.00000 0.01250 O7 0.58080 0.65300 0.59990 1.00000 0.01680 O8 0.39260 0.55596 0.24020 1.00000 0.01310 O9 0.31550 0.74208 0.80540 1.00000 0.01160 O10 0.35430 0.81830 0.54720 1.00000 0.01300 O11 0.14780 0.84494 0.25630 1.00000 0.01140 O12 0.08130 0.94486 0.77250 1.00000 0.01040 O-h 0.19380 0.07417 -0.27910 1.00000 0.01290 OW1 0.42800 0.25210 -0.17430 1.00000 0.01950 OW2 0.51370 0.01590 -0.26400 0.50000 0.02870 OW3 0.50800 0.04450 -0.12730 0.50000 0.04830 H1 0.20500 0.07000 -0.43000 1.00000 0.02960 H2 0.42500 0.19000 -0.37810 1.00000 0.05000 H3 0.45600 0.17900 -0.16500 1.00000 0.05000 H4 0.61170 -0.00300 -0.20400 1.00000 0.05000 H5 0.45900 -0.02400 -0.24800 1.00000 0.05000 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 Fe3+ 0.00687 0.00725 0.00740 -0.00184 0.00003 0.00499 Al 0.00687 0.00725 0.00740 -0.00184 0.00003 0.00499 Mg 0.00687 0.00725 0.00740 -0.00184 0.00003 0.00499 Mn 0.00940 0.00972 0.01080 -0.00333 -0.00117 0.00763 Ca 0.00940 0.00972 0.01080 -0.00333 -0.00117 0.00763 Ca1 0.00920 0.01200 0.01280 -0.00223 -0.00026 0.00940 Ca2 0.01070 0.01730 0.01910 -0.00588 -0.00310 0.01500 Si1 0.00990 0.00830 0.00830 -0.00330 -0.00080 0.00580 Si2 0.00770 0.00940 0.00910 -0.00350 -0.00130 0.00670 Si3 0.00740 0.00940 0.00930 -0.00190 0.00020 0.00680 Si4 0.00900 0.00860 0.00830 -0.00230 0.00020 0.00580 O1 0.01290 0.00930 0.01220 -0.00350 -0.00130 0.00770 O2 0.01340 0.01230 0.01240 -0.00500 -0.00280 0.00960 O3 0.01530 0.01100 0.00850 -0.00240 0.00060 0.00630 O4 0.01440 0.01510 0.02170 -0.00830 -0.00540 0.01460 O5 0.01360 0.01150 0.00930 -0.00470 -0.00150 0.00610 O6 0.01220 0.01690 0.01400 -0.00570 -0.00260 0.01250 O7 0.00820 0.02560 0.02440 -0.00470 -0.00200 0.02040 O8 0.01270 0.01150 0.01050 -0.00330 -0.00090 0.00630 O9 0.01060 0.01350 0.01250 -0.00220 0.00150 0.00990 O10 0.01090 0.01350 0.01770 -0.00130 0.00140 0.01250 O11 0.01270 0.01110 0.00930 -0.00410 -0.00070 0.00650 O12 0.01000 0.01000 0.01090 -0.00160 0.00200 0.00720 O-h 0.01810 0.00960 0.01160 -0.00560 -0.00050 0.00690 OW1 0.01960 0.01910 0.01820 -0.00900 -0.00150 0.01110 OW2 0.01710 0.02420 0.03600 -0.01100 -0.00600 0.01630 OW3 0.02020 0.04710 0.05690 -0.01170 -0.00690 0.02870