data_global _chemical_name_mineral 'Zugshunstite-(Ce)' loop_ _publ_author_name 'Rouse R C' 'Peacor D R' 'Essene E J' 'Coskren T D' 'Lauf R J' _journal_name_full 'Geochimica et Cosmochimica Acta' _journal_volume 65 _journal_year 2001 _journal_page_first 1101 _journal_page_last 1115 _publ_section_title ; The new minerals levinsonite-(Y) [(Y,Nd,Ce)Al(SO4)2(C2O4)*12H2O] and zugshunstite-(Ce) [(Ce,Nd,La)Al(SO4)2(C2O4)*12H2O]: coexisting oxalates with different structures and differentiation of LREE and HREE ; _database_code_amcsd 0012662 _chemical_compound_source 'Alum Cave Bluff, Great Smoky Mountains National Park, Tennessee' _chemical_formula_sum '(Ce.54 La.09 Pr.07 Nd.26 Sm.04) Al S2 C2 O24 H24' _cell_length_a 8.718 _cell_length_b 18.313 _cell_length_c 13.128 _cell_angle_alpha 90 _cell_angle_beta 93.90 _cell_angle_gamma 90 _cell_volume 2091.068 _exptl_crystal_density_diffrn 2.112 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 Ce 0.00000 0.00765 0.25000 0.54000 0.01218 La 0.00000 0.00765 0.25000 0.09000 0.01218 Pr 0.00000 0.00765 0.25000 0.07000 0.01218 Nd 0.00000 0.00765 0.25000 0.26000 0.01218 Sm 0.00000 0.00765 0.25000 0.04000 0.01218 Al 0.25000 0.25000 0.50000 1.00000 0.01520 S 0.77218 0.84595 0.13528 1.00000 0.01988 C 0.05840 0.03210 0.50370 1.00000 0.01735 Ow1 0.00000 0.14820 0.25000 1.00000 0.03242 Ow2 0.21430 0.81270 0.10830 1.00000 0.02394 O3 0.60360 0.85300 0.11720 1.00000 0.03926 Ow4 0.04390 0.76250 0.94640 1.00000 0.02153 O5 0.09100 0.06020 0.42140 1.00000 0.02381 O6 0.83790 0.83890 0.03640 1.00000 0.03141 O7 0.83000 0.91080 0.19030 1.00000 0.02774 Ow8 0.30530 0.16920 0.42090 1.00000 0.02381 O9 0.11020 0.04990 0.59070 1.00000 0.02178 Ow10 0.00000 0.45400 0.25000 1.00000 0.04268 Ow11 0.23230 0.44870 0.76010 1.00000 0.03141 Ow12 0.40510 0.15550 0.12280 1.00000 0.02875 O13 0.30900 0.28140 0.19800 1.00000 0.04369 H1 0.31600 0.36000 0.39800 1.00000 0.06333 H2 0.29300 0.29900 0.33200 1.00000 0.07599 H3 0.42000 0.16100 0.41000 1.00000 0.06333 H4 0.00300 0.28300 0.08200 1.00000 0.06333 H5 0.35300 0.15100 0.06500 1.00000 0.03546 H6 0.01700 0.20900 0.01600 1.00000 0.03040 H7 0.24400 0.13600 0.41000 1.00000 0.03040 H8 0.31700 0.08800 0.20400 1.00000 0.10132 H9 0.34400 0.01300 0.23200 1.00000 0.06333 H10 0.01200 0.17100 0.29300 1.00000 0.07599 H11 0.38600 0.19900 0.15000 1.00000 0.04179 H12 0.01300 0.42600 0.19500 1.00000 0.11399 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 Ce 0.01447 0.01339 0.00884 0.00000 0.00186 0.00000 La 0.01447 0.01339 0.00884 0.00000 0.00186 0.00000 Pr 0.01447 0.01339 0.00884 0.00000 0.00186 0.00000 Nd 0.01447 0.01339 0.00884 0.00000 0.00186 0.00000 Sm 0.01447 0.01339 0.00884 0.00000 0.00186 0.00000 Al 0.01470 0.01590 0.01540 -0.00180 0.00220 0.00060 S 0.01940 0.02180 0.01860 -0.00180 0.00340 -0.00530 C 0.02000 0.01700 0.01500 -0.00200 0.00410 -0.00120 Ow1 0.05000 0.02100 0.02500 0.00000 -0.00700 0.00000 Ow2 0.03300 0.02100 0.01790 0.00650 0.00360 -0.00230 O3 0.02150 0.04200 0.05400 -0.00340 0.00210 -0.02300 Ow4 0.01490 0.02340 0.02670 0.00070 0.00280 -0.00410 O5 0.03310 0.02520 0.01340 -0.01080 0.00500 -0.00010 O6 0.03200 0.04000 0.02260 0.00200 0.00820 -0.00740 O7 0.02560 0.02990 0.02800 -0.00550 0.00460 -0.01050 Ow8 0.02240 0.01990 0.03000 -0.00360 0.00670 -0.00660 O9 0.02690 0.02380 0.01450 -0.00800 0.00150 -0.00130 Ow10 0.03700 0.03500 0.05900 0.00000 0.02200 0.00000 Ow11 0.02440 0.02900 0.04300 -0.00300 0.01140 0.00440 Ow12 0.02850 0.03200 0.02600 -0.00090 0.00460 0.00100 O13 0.07800 0.02800 0.02600 0.01000 0.00600 0.00080