data_global _chemical_name_mineral 'Steenstrupine-(Ce)' loop_ _publ_author_name 'Moore P B' 'Shen J' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 31 _journal_year 1983 _journal_page_first 47 _journal_page_last 67 _publ_section_title ; Crystal structure of steenstrupine: A rod structure of unusual complexity ; _database_code_amcsd 0015693 _chemical_compound_source 'Tunugdliarfik, South Greenland' _chemical_formula_sum 'Na13.48 Ca.52 (Ce3.9 La2.1) Mn2 Fe2 Zr Si13.38 P5.44 O68.2 H7.84' _cell_length_a 10.460 _cell_length_b 10.460 _cell_length_c 45.479 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4309.281 _exptl_crystal_density_diffrn 3.613 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Na1 0.27420 0.13710 0.43750 1.00000 ? Na2 0.33300 0.16650 0.28840 1.00000 ? Na3 0.00000 0.00000 0.07020 0.74000 ? Ca3 0.00000 0.00000 0.07020 0.26000 ? Ce4 0.13110 0.26220 0.18329 0.65000 ? La4 0.13110 0.26220 0.18329 0.35000 ? Mn5 0.00000 0.00000 0.31370 1.00000 ? Fe6 0.00000 0.00000 0.24500 1.00000 ? Zr7 0.00000 0.00000 0.00000 1.00000 ? Si1 0.15800 0.31600 0.39940 1.00000 ? Si2 0.29660 0.14830 0.36390 1.00000 ? Si3 0.36000 0.18000 0.21290 0.23000 ? P3 0.36000 0.18000 0.21290 0.77000 ? P4 0.00000 0.00000 0.49410 0.41000 0.01039 O1 0.43880 0.21940 0.24160 1.00000 ? O2 0.18440 0.09220 0.21540 1.00000 ? O3 0.39670 0.32270 0.19500 1.00000 ? O4 0.13690 0.27380 0.43340 1.00000 ? O5 0.24480 0.48960 0.39200 1.00000 ? O6 0.25210 0.25010 0.38380 1.00000 ? O7 0.21800 0.10900 0.33400 1.00000 ? O8 0.47580 0.23790 0.36350 1.00000 ? O9 0.00000 0.00000 0.45860 0.41000 0.08612 O10 0.13800 0.15280 0.49690 0.20500 ? O-H 0.00000 0.00000 0.16550 1.00000 ? Wat 0.33333 0.16667 0.66670 0.73000 0.02520 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 Na1 0.03270 0.02860 0.20600 0.16400 0.01070 0.00540 Na2 0.01330 0.02720 0.01730 0.00670 0.00120 0.00060 Na3 0.03980 0.03980 0.07080 0.01990 0.00000 0.00000 Ca3 0.03980 0.03980 0.07080 0.01990 0.00000 0.00000 Ce4 0.01630 0.01560 0.02170 0.00780 0.00230 0.00450 La4 0.04430 0.00960 0.01070 0.02220 -0.02100 -0.01050 Mn5 0.03300 0.03640 0.01650 0.00000 0.00000 0.00000 Fe6 0.01660 0.01660 0.01920 0.00830 0.00000 0.00000 Zr7 0.01990 0.01990 0.01100 0.01000 0.00000 0.00000 Si1 0.04580 0.03350 0.02540 0.01680 -0.00150 -0.00300 Si2 0.03400 0.09280 0.03810 0.01700 0.00390 0.00200 Si3 0.01730 0.09370 0.01710 0.00870 -0.01040 -0.00520 P3 0.01330 0.02720 0.01730 0.00670 0.00120 0.00060 O1 0.01900 0.01760 0.02150 0.00950 -0.00380 -0.00190 O2 0.03360 0.01980 0.03080 0.01850 -0.00290 -0.00290 O3 0.01840 0.02180 0.03530 0.01090 -0.00480 -0.00950 O4 0.04820 0.03330 0.03630 0.01670 0.00190 0.00380 O5 0.06990 0.07580 0.06660 0.05300 -0.00360 -0.03280 O6 0.02800 0.02230 0.02580 0.01400 0.00450 0.00230 O7 0.04680 0.03350 0.05060 0.01680 0.00330 0.00660 O8 0.00960 0.01900 0.05380 0.03380 -0.00860 -0.00400 O-H 0.01280 0.01280 0.05220 0.00640 0.00000 0.00000 Wat 0.01630 0.01560 0.02170 0.00780 0.00230 0.00450