data_global _chemical_name_mineral 'Mooreite' loop_ _publ_author_name 'Hill R J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 36 _journal_year 1980 _journal_page_first 1304 _journal_page_last 1311 _publ_section_title ; The structure of mooreite Note: Isotropic and anisotropic displacement factors taken from ICSD ; _database_code_amcsd 0009711 _chemical_compound_source 'Sterling Hill, New Jersey, USA' _chemical_formula_sum 'Mg9 Zn4 Mn1.882 S2 O42 H42' _cell_length_a 11.147 _cell_length_b 20.350 _cell_length_c 8.202 _cell_angle_alpha 90 _cell_angle_beta 92.69 _cell_angle_gamma 90 _cell_volume 1858.503 _exptl_crystal_density_diffrn 2.434 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+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 Mg1 0.04530 -0.00217 0.18168 1.00000 ? Mg2 0.31801 -0.00420 0.27219 1.00000 ? Mg3 0.13643 -0.00408 0.54463 1.00000 ? Mg4 0.40908 0.00041 0.63507 1.00000 ? Mg5 0.50000 0.00000 0.00000 1.00000 ? Zn1 0.23039 0.08363 0.90475 1.00000 ? Zn2 0.27372 0.40940 0.09073 1.00000 ? Mn 0.36743 0.24605 0.98358 0.94100 ? S 0.12580 0.22529 0.46938 1.00000 ? O1 0.03420 0.18080 0.40900 1.00000 ? O2 0.24000 0.19260 0.46120 1.00000 ? O3 0.11660 0.28360 0.36810 1.00000 ? O4 0.10740 0.23960 0.63250 1.00000 ? O-h5 0.24520 0.31460 0.07680 1.00000 ? O-h6 0.22860 0.18080 0.90990 1.00000 ? O-h7 0.16760 0.04630 0.32980 1.00000 ? O-h8 0.43790 0.05040 0.42130 1.00000 ? O-h9 -0.01090 0.05100 0.60690 1.00000 ? O-h10 0.07180 0.05420 -0.02930 1.00000 ? O-h11 0.25800 0.05670 0.68030 1.00000 ? O-h12 0.35270 0.05590 0.06700 1.00000 ? O-h13 0.11700 0.44230 0.15520 1.00000 ? O-h14 0.21090 0.44620 0.51300 1.00000 ? O-h15 0.30670 0.43800 0.86910 1.00000 ? O-h16 0.40080 0.43930 0.24690 1.00000 ? O-h17 0.02770 0.45030 0.79070 1.00000 ? Ow18 0.01740 0.18770 0.06060 1.00000 ? Ow19 0.39870 0.19030 0.21530 1.00000 ? Ow20 0.02870 0.31100 0.88840 1.00000 ? Ow21 0.36020 0.29560 0.74050 1.00000 ? H5 0.23100 0.30700 0.15300 1.00000 0.05000 H6 0.21400 0.18700 0.85700 1.00000 0.05000 H7 0.17100 0.08200 0.34100 1.00000 0.05000 H8 0.45000 0.08500 0.42600 1.00000 0.05000 H9 0.00000 0.08400 0.59900 1.00000 0.05000 H10 0.05700 0.07800 -0.00400 1.00000 0.05000 H11 0.25900 0.09200 0.64000 1.00000 0.05000 H12 0.37500 0.08300 0.10500 1.00000 0.05000 H13 0.08500 0.41800 0.16400 1.00000 0.05000 H14 0.22400 0.41400 0.50000 1.00000 0.05000 H15 0.31600 0.40300 0.81800 1.00000 0.05000 H16 0.43100 0.40600 0.28700 1.00000 0.05000 H17 0.03000 0.40900 0.80000 1.00000 0.05000 H181 0.02500 0.19900 0.12800 1.00000 0.05000 H186 0.09700 0.18000 0.00300 1.00000 0.05000 H192 0.35500 0.18900 0.30200 1.00000 0.05000 H193 0.44200 0.20400 0.24300 1.00000 0.05000 H204 0.03200 0.29800 0.79200 1.00000 0.05000 H205 0.08400 0.31600 0.97000 1.00000 0.05000 H214 0.40400 0.29200 0.68700 1.00000 0.05000 H214* 0.30300 0.28200 0.68500 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 Mg1 0.00690 0.01730 0.00820 -0.00040 0.00190 0.00180 Mg2 0.00800 0.01810 0.00790 -0.00110 0.00200 -0.00070 Mg3 0.00480 0.01380 0.00930 0.00060 0.00200 -0.00120 Mg4 0.00770 0.01650 0.00790 0.00080 0.00090 -0.00090 Mg5 0.00920 0.01550 0.00470 -0.00010 0.00010 0.00100 Zn1 0.00860 0.01150 0.01050 0.00030 0.00130 -0.00010 Zn2 0.01040 0.01240 0.01030 -0.00100 0.00200 -0.00120 Mn 0.01190 0.01330 0.01690 -0.00050 0.00250 -0.00010 S 0.02160 0.02730 0.01680 0.00210 0.00460 0.00070 O1 0.08900 0.04900 0.21700 -0.03600 -0.08500 0.03100 O2 0.03400 0.10500 0.08200 0.04100 0.03700 0.04500 O3 0.04900 0.08000 0.06100 0.01200 0.00600 0.05200 O4 0.16900 0.15900 0.01300 0.12400 0.00200 -0.01100 O-h5 0.01600 0.01300 0.01500 0.00000 0.00500 -0.00100 O-h6 0.01800 0.01900 0.01900 -0.00500 0.00400 -0.00300 O-h7 0.01300 0.01100 0.01000 0.00000 0.00400 -0.00100 O-h8 0.01400 0.01000 0.01100 0.00300 0.00300 0.00100 O-h9 0.00900 0.01400 0.00800 0.00100 -0.00200 0.00000 O-h10 0.00900 0.01700 0.00900 -0.00100 0.00200 -0.00200 O-h11 0.01200 0.01100 0.00800 -0.00100 0.00200 0.00000 O-h12 0.00900 0.01200 0.01400 -0.00100 0.00300 0.00000 O-h13 0.00800 0.01500 0.01700 0.00100 0.00600 -0.00300 O-h14 0.00800 0.01500 0.01000 0.00100 0.00200 0.00200 O-h15 0.01100 0.01500 0.01100 -0.00100 0.00100 0.00100 O-h16 0.01300 0.01300 0.01100 0.00100 0.00100 -0.00100 O-h17 0.01200 0.00800 0.00400 0.00100 0.00200 -0.00100 Ow18 0.02100 0.02500 0.02600 0.01000 0.00600 -0.00600 Ow19 0.02300 0.02600 0.02400 -0.00400 0.00200 0.00900 Ow20 0.02100 0.02200 0.02400 0.00000 -0.00100 -0.00300 Ow21 0.03000 0.04600 0.02600 -0.00400 0.00600 0.00400