data_global _chemical_name_mineral 'Grischunite' loop_ _publ_author_name 'Bianchi R' 'Pilati T' 'Mannucci G' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 1225 _journal_page_last 1229 _publ_section_title ; Crystal structure of grischunite ; _database_code_amcsd 0001131 _chemical_compound_source 'the old manganese mine, Falotta, Graubunden, Switzerland' _chemical_formula_sum 'As6 Mn5 Fe Ca2.121 Na.73 O26 H4' _cell_length_a 12.855 _cell_length_b 13.487 _cell_length_c 12.047 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2088.653 _exptl_crystal_density_diffrn 4.140 _symmetry_space_group_name_H-M 'P c a b' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2-z' '-x,1/2-y,1/2+z' '1/2-x,y,1/2+z' '1/2+x,-y,1/2-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 As1 0.38647 0.30184 0.22290 1.00000 0.00608 As2 0.10259 0.44276 0.24941 1.00000 0.00633 As3 0.27068 0.12342 0.46957 1.00000 0.00760 Mn1 0.14943 0.20588 0.22049 1.00000 0.00912 Mn2 0.33363 0.04294 0.21900 0.50000 0.01178 Fe2 0.33363 0.04294 0.21900 0.50000 0.01178 Mn3 0.02378 0.26978 0.45401 1.00000 0.01254 Ca 0.26260 0.37250 0.49080 1.00000 0.00785 Na 0.00000 0.00000 0.00000 0.73000 0.02394 Ca 0.00000 0.00000 0.00000 0.12100 0.02394 O1 0.49990 0.26970 0.28270 1.00000 0.00925 O2 0.40650 0.34290 0.09350 1.00000 0.01229 O3 0.31400 0.19890 0.21190 1.00000 0.01558 O4 0.32970 0.38640 0.30550 1.00000 0.01127 O5 0.17040 0.54890 0.25390 1.00000 0.01634 O6 0.16080 0.35810 0.16840 1.00000 0.00887 O7 0.09290 0.40400 0.38070 1.00000 0.00963 O8 -0.01140 0.46840 0.18730 1.00000 0.01773 O9 0.19080 0.21050 0.41390 1.00000 0.01140 O10 0.36320 0.19060 0.53730 1.00000 0.01646 O11 0.20200 0.04330 0.54800 1.00000 0.01773 O12 0.34140 0.04930 0.38570 1.00000 0.02786 O13 -0.02570 0.11770 0.48430 1.00000 0.01381 H1 0.03100 0.09000 0.55500 1.00000 ? H2 -0.00800 0.07800 0.42400 1.00000 ? 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 As1 0.00486 0.00839 0.00522 -0.00097 -0.00031 -0.00206 As2 0.00795 0.00562 0.00537 0.00272 -0.00228 -0.00033 As3 0.00795 0.00525 0.00971 -0.00070 -0.00557 -0.00041 Mn1 0.00670 0.00820 0.01228 0.00018 0.00039 0.00016 Mn2 0.01080 0.01170 0.01257 0.00018 -0.00016 -0.00016 Fe2 0.01080 0.01170 0.01257 0.00018 -0.00016 -0.00016 Mn3 0.01566 0.01299 0.00868 -0.00132 -0.00008 -0.00025 Ca 0.00745 0.01115 0.00478 -0.00079 -0.00078 0.00049 Na 0.00117 0.00304 0.00294 0.00061 -0.00094 0.00428 Ca 0.00117 0.00304 0.00294 0.00061 -0.00094 0.00428 O1 0.00017 0.00184 0.00081 -0.00026 -0.00071 0.00041 O2 0.00142 0.00184 0.00051 0.00053 0.00047 -0.00008 O3 0.00084 0.00120 0.00265 -0.00132 -0.00047 -0.00025 O4 0.00084 0.00175 0.00074 0.00018 0.00063 -0.00091 O5 0.00251 0.00055 0.00184 -0.00061 0.00031 0.00074 O6 0.00126 0.00065 0.00081 0.00053 0.00016 -0.00049 O7 0.00167 0.00065 0.00051 -0.00035 0.00063 0.00008 O8 0.00126 0.00276 0.00140 0.00176 -0.00086 0.00016 O9 0.00117 0.00074 0.00154 0.00097 0.00016 -0.00016 O10 0.00126 0.00203 0.00140 -0.00228 -0.00008 -0.00091 O11 0.00184 0.00046 0.00287 -0.00105 -0.00196 0.00165 O12 0.00335 0.00276 0.00221 0.00422 -0.00306 -0.00346 O13 0.00184 0.00083 0.00147 0.00009 0.00078 0.00066