data_global _chemical_name_mineral 'Ottensite' loop_ _publ_author_name 'Sabelli C' 'Nakai I' 'Katsura S' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 398 _journal_page_last 404 _publ_section_title ; Crystal structures of cetineite and its synthetic Na analogue Na3.6(Sb2O3)3(SbS3)(OH)0.6.2.4(H2O) Sample: Synthetic Na analogue ; _database_code_amcsd 0001145 _chemical_formula_sum 'Sb7 Na3.61 S3 O12 H6' _cell_length_a 14.152 _cell_length_b 14.152 _cell_length_c 5.5758 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 967.105 _exptl_crystal_density_diffrn 4.222 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb1A 0.33333 0.66667 0.87360 0.50000 Sb1B 0.33333 0.66667 0.62630 0.50000 Sb2 0.16383 0.44662 0.24750 1.00000 Sb3 0.38448 0.40157 0.24710 1.00000 Na1 0.19210 0.30000 0.76020 1.00000 S 0.35750 0.52670 0.69670 1.00000 Na2 0.00000 0.00000 0.51490 0.61000 O1 0.22520 0.34950 0.24790 1.00000 O2 0.06060 0.35220 0.49580 1.00000 O3 0.06300 0.35370 0.99070 1.00000 Wat1 0.13010 0.11480 0.27560 0.52000 Wat2 0.13530 0.10520 0.71270 0.48000 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 Sb1A 0.01476 0.01476 0.01137 0.00738 0.00000 0.00000 Sb1B 0.04505 0.04505 0.03161 0.02252 0.00000 0.00000 Sb2 0.02268 0.02625 0.03048 0.01415 0.00568 0.00038 Sb3 0.02427 0.02291 0.02007 0.01522 0.00024 -0.00024 Na1 0.04672 0.04269 0.05774 0.01735 0.00481 0.00748 S 0.03561 0.02633 0.06387 0.01849 0.00741 -0.00042 Na2 0.02214 0.02214 0.01958 0.01111 0.00000 0.00000 O1 0.02587 0.03013 0.04626 0.01735 -0.01651 0.00415 O2 0.04939 0.03097 0.01673 0.01758 0.00865 0.00336 O3 0.01902 0.05616 0.04783 0.01811 -0.01433 0.00474 Wat1 0.04748 0.07686 0.02933 0.02291 -0.00706 -0.01243 Wat2 0.05525 0.03683 0.02575 0.01324 0.01077 0.00744