data_global _chemical_name_mineral 'Perboeite-(Ce)' loop_ _publ_author_name 'Bonazzi P' 'Lepore G O' 'Bindi L' 'Chopin C' 'Husdal T A' 'Medenbach O' _journal_name_full 'American Mineralogist' _journal_volume 99 _journal_year 2014 _journal_page_first 157 _journal_page_last 169 _publ_section_title ; Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite polysomatic series: Chemistry, structure, dehydrogenation, and clue for a sodian epidote end-member Sample ID: ST2_02-750, annealed for 48 hours at 750 C ; _database_code_amcsd 0020011 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.091 Ce2.909) (Al3.232 Fe.768) Si5 O22 H2' _cell_length_a 8.8936 _cell_length_b 5.6189 _cell_length_c 17.7550 _cell_angle_alpha 90 _cell_angle_beta 116.952 _cell_angle_gamma 90 _cell_volume 790.889 _exptl_crystal_density_diffrn 4.518 _symmetry_space_group_name_H-M 'P 1 21/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-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 CaA1 0.72579 0.25000 0.40754 0.98300 0.01310 CeA1 0.72579 0.25000 0.40754 0.01700 0.01310 CeA2 0.88310 0.25000 0.25025 0.96700 0.01253 CaA2 0.88310 0.25000 0.25025 0.03300 0.01253 CeA3 0.73345 0.25000 0.01178 0.97100 0.02701 CaA3 0.73345 0.25000 0.01178 0.02900 0.02701 CeA4 0.09424 0.75000 0.16332 0.95400 0.01457 CaA4 0.09424 0.75000 0.16332 0.04600 0.01457 AlM1 0.50000 0.50000 0.50000 0.94700 0.00760 FeM1 0.50000 0.50000 0.50000 0.05300 0.00760 AlM2 0.47817 -0.00480 0.20360 0.96300 0.00780 FeM2 0.47817 -0.00480 0.20360 0.03700 0.00780 FeM3 0.20512 0.75000 0.37322 0.64100 0.00830 AlM3 0.20512 0.75000 0.37322 0.35900 0.00830 Si1 0.16111 0.25000 0.47426 1.00000 0.00660 Si2 0.80462 0.75000 0.33805 1.00000 0.00700 Si3 0.30750 0.25000 0.31344 1.00000 0.00610 Si4 0.67717 0.75000 0.10549 1.00000 0.00970 Si5 0.15369 0.25000 0.07333 1.00000 0.00760 O1 0.26340 0.49390 0.47511 1.00000 0.00920 O2 0.18230 0.48110 0.29390 1.00000 0.00910 O3 0.69570 0.98890 0.29645 1.00000 0.01020 O4 0.44380 0.75000 0.42720 1.00000 0.00700 O5 0.45390 0.25000 0.41340 1.00000 0.00680 O6 0.41350 0.25000 0.25810 1.00000 0.00910 O7 -0.02180 0.25000 0.39740 1.00000 0.01090 O8 -0.03040 0.75000 0.32380 1.00000 0.01540 O9 0.85550 0.75000 0.43810 1.00000 0.01840 O-H10 0.55800 0.25000 0.16330 1.00000 0.00790 O-H11 0.39670 0.75000 0.24130 1.00000 0.00960 O12 0.54320 0.75000 0.14650 1.00000 0.00870 O13 0.26880 0.49060 0.10508 1.00000 0.01460 O14 0.80130 -0.02270 0.13623 1.00000 0.01810 O15 0.56180 0.67100 0.00720 0.50000 0.01590 O16 0.06070 0.25000 -0.02650 1.00000 0.04690 O17 0.02730 0.25000 0.11450 1.00000 0.03660 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 CaA1 0.01200 0.01680 0.01080 0.00000 0.00550 0.00000 CeA1 0.01200 0.01680 0.01080 0.00000 0.00550 0.00000 CeA2 0.01032 0.01646 0.00724 0.00000 0.00085 0.00000 CaA2 0.01032 0.01646 0.00724 0.00000 0.00085 0.00000 CeA3 0.01774 0.05180 0.00637 0.00000 0.00101 0.00000 CaA3 0.01774 0.05180 0.00637 0.00000 0.00101 0.00000 CeA4 0.01098 0.02324 0.00655 0.00000 0.00140 0.00000 CaA4 0.01098 0.02324 0.00655 0.00000 0.00140 0.00000 AlM1 0.00490 0.00810 0.00660 -0.00020 -0.00020 0.00020 FeM1 0.00490 0.00810 0.00660 -0.00020 -0.00020 0.00020 AlM2 0.00560 0.00760 0.00800 0.00040 0.00120 -0.00030 FeM2 0.00560 0.00760 0.00800 0.00040 0.00120 -0.00030 FeM3 0.00560 0.00870 0.00920 0.00000 0.00210 0.00000 AlM3 0.00560 0.00870 0.00920 0.00000 0.00210 0.00000 Si1 0.00510 0.00680 0.00580 0.00000 0.00070 0.00000 Si2 0.00630 0.00720 0.00680 0.00000 0.00240 0.00000 Si3 0.00370 0.00860 0.00520 0.00000 0.00130 0.00000 Si4 0.00680 0.01290 0.00950 0.00000 0.00370 0.00000 Si5 0.00430 0.00710 0.00840 0.00000 0.00030 0.00000 O1 0.00470 0.00840 0.01360 -0.00100 0.00340 -0.00080 O2 0.00870 0.00820 0.00990 0.00240 0.00380 0.00160 O3 0.00900 0.00620 0.01210 0.00210 0.00180 -0.00020 O4 0.00330 0.00850 0.00700 0.00000 0.00040 0.00000 O5 0.00510 0.00560 0.00580 0.00000 -0.00100 0.00000 O6 0.01060 0.00760 0.01010 0.00000 0.00560 0.00000 O7 0.00590 0.01100 0.01190 0.00000 0.00050 0.00000 O8 0.01080 0.02260 0.01580 0.00000 0.00860 0.00000 O9 0.02000 0.02700 0.00920 0.00000 0.00810 0.00000 O-H10 0.00820 0.00720 0.00930 0.00000 0.00470 0.00000 O-H11 0.00740 0.00730 0.01320 0.00000 0.00380 0.00000 O12 0.00710 0.00680 0.01200 0.00000 0.00420 0.00000 O13 0.00660 0.00820 0.02190 -0.00080 0.00010 0.00050 O14 0.02110 0.00990 0.03200 -0.00280 0.01960 -0.00260 O15 0.01700 0.01700 0.01100 -0.00100 0.00400 -0.00260 O16 0.04800 0.07000 0.00900 0.00000 0.00100 0.00000 O17 0.01600 0.06600 0.03400 0.00000 0.01700 0.00000