data_global _chemical_name_mineral 'Semenovite-(Ce)' loop_ _publ_author_name 'Mazzi F' 'Ungaretti L' 'Dal Negro A' 'Petersen O V' 'Ronsbo J G' _journal_name_full 'American Mineralogist' _journal_volume 64 _journal_year 1979 _journal_page_first 202 _journal_page_last 210 _publ_section_title ; The crystal structure of semenovite ; _database_code_amcsd 0000705 _chemical_formula_sum 'Ce Na3.4 Fe.25 Mn.25 Ca1.3 Si7 Be3 O22 F2 H2' _cell_length_a 13.879 _cell_length_b 13.835 _cell_length_c 9.942 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1909.023 _exptl_crystal_density_diffrn 3.179 _symmetry_space_group_name_H-M 'P m n n' 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' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '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 Ce1 0.13900 0.00000 0.00000 0.80000 Na1 0.13900 0.00000 0.00000 0.14000 Na2 0.13490 0.00000 0.50000 0.56000 Ce2 0.13490 0.00000 0.50000 0.20000 Fe3 0.50000 0.00000 0.50000 0.40000 Mn3 0.50000 0.00000 0.50000 0.40000 Fe4 0.50000 0.00000 0.00000 0.10000 Mn4 0.50000 0.00000 0.00000 0.10000 Ca5 0.13850 0.20970 0.01280 0.52000 Na5 0.13850 0.20970 0.01280 0.48000 Na6 0.14310 0.30600 0.50530 0.87000 Ca6 0.14310 0.30600 0.50530 0.13000 Si1 0.33730 -0.00440 0.25320 1.00000 Si2 0.20450 0.15090 0.27890 0.80000 Be2 0.20450 0.15090 0.27890 0.20000 Be3 0.20430 0.15470 0.77690 0.80000 Si3 0.20430 0.15470 0.77690 0.20000 Si4 0.50000 0.12970 0.23640 0.80000 Be4 0.50000 0.12970 0.23640 0.20000 Be5 0.50000 0.13880 0.72890 0.80000 Si5 0.50000 0.13880 0.72890 0.20000 Si6 0.00000 0.14930 0.23500 1.00000 Si7 0.00000 0.15130 0.74660 1.00000 O1 0.24900 0.24730 0.33930 1.00000 O2 0.26680 0.06270 0.34730 1.00000 O3 0.27030 0.06490 0.84770 1.00000 O4 0.40610 0.07370 0.17130 1.00000 O5 0.40650 0.07420 0.65670 1.00000 O6 0.09400 0.13790 0.33750 1.00000 O7 0.09630 0.13950 0.83930 1.00000 O8 0.20230 0.14490 0.11720 1.00000 F9 0.20660 0.15470 0.62080 1.00000 O10 0.50000 0.23970 0.16990 1.00000 O11 0.50000 0.24500 0.66480 1.00000 O12 0.50000 0.13280 0.39340 1.00000 O-H13 0.50000 0.13610 0.88570 1.00000 O14 0.00000 0.06190 0.12340 1.00000 O-H15 0.00000 0.07560 0.62090 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 Ce1 0.01171 0.01455 0.01402 0.00000 0.00000 -0.00209 Na1 0.01171 0.01455 0.01402 0.00000 0.00000 -0.00209 Na2 0.05172 0.06497 0.04356 0.00000 0.00000 0.00906 Ce2 0.05172 0.06497 0.04356 0.00000 0.00000 0.00906 Fe3 0.02342 0.01745 0.01903 0.00000 0.00000 0.00070 Mn3 0.02342 0.01745 0.01903 0.00000 0.00000 0.00070 Fe4 0.03806 0.01261 0.01302 0.00000 0.00000 0.00836 Mn4 0.03806 0.01261 0.01302 0.00000 0.00000 0.00836 Ca5 0.01464 0.02133 0.01152 0.00778 0.00140 0.00070 Na5 0.01464 0.02133 0.01152 0.00778 0.00140 0.00070 Na6 0.01659 0.03685 0.02003 0.00973 0.00280 -0.00906 Ca6 0.01659 0.03685 0.02003 0.00973 0.00280 -0.00906 Si1 0.01269 0.01745 0.02003 0.00389 -0.00210 0.00000 Si2 0.00683 0.01067 0.01052 0.00000 -0.00140 -0.00070 Be2 0.00683 0.01067 0.01052 0.00000 -0.00140 -0.00070 Be3 0.01464 0.03200 0.02203 0.00097 0.00419 0.00418 Si3 0.01464 0.03200 0.02203 0.00097 0.00419 0.00418 Si4 0.01366 0.00970 0.01001 0.00000 0.00000 -0.00627 Be4 0.01366 0.00970 0.01001 0.00000 0.00000 -0.00627 Be5 0.01464 0.02909 0.03205 0.00000 0.00000 0.02857 Si5 0.01464 0.02909 0.03205 0.00000 0.00000 0.02857 Si6 0.00976 0.01939 0.02103 0.00000 0.00000 0.00279 Si7 0.01952 0.02327 0.02404 0.00000 0.00000 0.00279 O1 0.02635 0.01551 0.01502 -0.00292 -0.00629 -0.00557 O2 0.01854 0.02036 0.02153 0.00681 0.00000 -0.00139 O3 0.01659 0.01164 0.02303 0.00584 0.00210 0.00070 O4 0.01366 0.02230 0.02003 -0.00097 -0.00350 0.00209 O5 0.01366 0.01551 0.02554 -0.00097 0.00280 0.00209 O6 0.00878 0.03879 0.01502 0.00097 -0.00350 0.00070 O7 0.00878 0.03685 0.02404 0.00292 -0.00140 0.01045 O8 0.01854 0.01842 0.01052 -0.00097 0.00140 0.00139 F9 0.01952 0.02036 0.01402 -0.00195 0.00000 -0.00070 O10 0.01659 0.01745 0.02354 0.00000 0.00000 -0.00767 O11 0.02635 0.01939 0.01703 0.00000 0.00000 -0.00070 O12 0.02342 0.03006 0.00901 0.00000 0.00000 0.00209 O-H13 0.02440 0.02909 0.01953 0.00000 0.00000 -0.00209 O14 0.01366 0.02327 0.02203 0.00000 0.00000 -0.00627 O-H15 0.02537 0.02036 0.04256 0.00000 0.00000 -0.01254