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_03 ; _database_code_amcsd 0020002 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.11 Ce2.89) (Al3.23 Fe.77) Si5 O22 H2' _cell_length_a 8.9313 _cell_length_b 5.6608 _cell_length_c 17.549 _cell_angle_alpha 90 _cell_angle_beta 116.396 _cell_angle_gamma 90 _cell_volume 794.746 _exptl_crystal_density_diffrn 4.488 _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 0.73229 0.25000 0.40997 0.94400 0.02120 CeA1 0.73229 0.25000 0.40997 0.05600 0.02120 CeA2 0.89122 0.25000 0.24965 0.95800 0.01784 CaA2 0.89122 0.25000 0.24965 0.04200 0.01784 CeA3 0.74003 0.25000 0.00973 0.94400 0.03410 CaA3 0.74003 0.25000 0.00973 0.05600 0.03410 CeA4 0.07929 0.75000 0.16549 0.93200 0.01730 CaA4 0.07929 0.75000 0.16549 0.06800 0.01730 AlM1 0.50000 0.50000 0.50000 0.96600 0.01500 FeM1 0.50000 0.50000 0.50000 0.03400 0.01500 AlM2 0.48153 0.00010 0.20524 0.96200 0.01330 FeM2 0.48153 0.00010 0.20524 0.03800 0.01330 FeM3 0.19482 0.75000 0.37633 0.66000 0.01740 AlM3 0.19482 0.75000 0.37633 0.34000 0.01740 Si1 0.16300 0.25000 0.47704 1.00000 0.01150 Si2 0.80600 0.75000 0.33628 1.00000 0.01190 Si3 0.30550 0.25000 0.31277 1.00000 0.01130 Si4 0.67130 0.75000 0.10365 1.00000 0.01450 Si5 0.15580 0.25000 0.07787 1.00000 0.01100 O1 0.26740 0.48950 0.48170 1.00000 0.01850 O2 0.18150 0.47540 0.29030 1.00000 0.01800 O3 0.69410 0.98700 0.29770 1.00000 0.01730 O4 0.44090 0.75000 0.42490 1.00000 0.01520 O5 0.45040 0.25000 0.41350 1.00000 0.01300 O6 0.41850 0.25000 0.25990 1.00000 0.01390 O7 -0.01610 0.25000 0.39730 1.00000 0.01620 O8 -0.04180 0.75000 0.31370 1.00000 0.03380 O9 0.87070 0.75000 0.43890 1.00000 0.02660 O-H10 0.55830 0.25000 0.16220 1.00000 0.01080 O11 0.40260 0.75000 0.24820 1.00000 0.01440 O12 0.54080 0.75000 0.14770 1.00000 0.01390 O13 0.26960 0.49040 0.11040 1.00000 0.01740 O14 0.79390 -0.02490 0.13240 1.00000 0.02150 O15 0.55240 0.68120 0.00430 0.50000 0.02700 O16 0.06300 0.25000 -0.02300 1.00000 0.04900 O17 0.02410 0.25000 0.11660 1.00000 0.03630 H1 0.45900 0.75000 0.33200 1.00000 0.09000 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 0.02620 0.02070 0.01910 0.00000 0.01220 0.00000 CeA1 0.02620 0.02070 0.01910 0.00000 0.01220 0.00000 CeA2 0.01590 0.02190 0.01270 0.00000 0.00363 0.00000 CaA2 0.01590 0.02190 0.01270 0.00000 0.00363 0.00000 CeA3 0.02700 0.05880 0.01050 0.00000 0.00300 0.00000 CaA3 0.02700 0.05880 0.01050 0.00000 0.00300 0.00000 CeA4 0.01550 0.02130 0.01230 0.00000 0.00367 0.00000 CaA4 0.01550 0.02130 0.01230 0.00000 0.00367 0.00000 AlM1 0.01390 0.01280 0.01600 -0.00050 0.00450 -0.00100 FeM1 0.01390 0.01280 0.01600 -0.00050 0.00450 -0.00100 AlM2 0.01110 0.01140 0.01490 0.00040 0.00360 -0.00080 FeM2 0.01110 0.01140 0.01490 0.00040 0.00360 -0.00080 FeM3 0.01560 0.01490 0.01680 0.00000 0.00280 0.00000 AlM3 0.01560 0.01490 0.01680 0.00000 0.00280 0.00000 Si1 0.01400 0.00870 0.01160 0.00000 0.00550 0.00000 Si2 0.01210 0.01210 0.01210 0.00000 0.00580 0.00000 Si3 0.00920 0.01390 0.01020 0.00000 0.00370 0.00000 Si4 0.01330 0.01770 0.01330 0.00000 0.00660 0.00000 Si5 0.01080 0.00880 0.01000 0.00000 0.00160 0.00000 O1 0.01400 0.01600 0.02800 -0.00020 0.01080 -0.00280 O2 0.01800 0.02300 0.01600 0.00800 0.00980 0.00370 O3 0.01480 0.01200 0.01810 0.00090 0.00100 0.00000 O4 0.00900 0.01900 0.01800 0.00000 0.00500 0.00000 O5 0.01200 0.01200 0.01200 0.00000 0.00300 0.00000 O6 0.01800 0.00900 0.01600 0.00000 0.00900 0.00000 O7 0.01500 0.00900 0.01500 0.00000 -0.00200 0.00000 O8 0.03200 0.04000 0.04300 0.00000 0.02900 0.00000 O9 0.03100 0.03500 0.01500 0.00000 0.01100 0.00000 O-H10 0.01100 0.00300 0.01600 0.00000 0.00300 0.00000 O11 0.00800 0.01300 0.02000 0.00000 0.00500 0.00000 O12 0.01200 0.01200 0.01900 0.00000 0.00700 0.00000 O13 0.01400 0.00890 0.02500 -0.00250 0.00430 -0.00200 O14 0.02200 0.01400 0.03900 -0.00220 0.02300 -0.00270 O15 0.03200 0.03400 0.01200 -0.00700 0.00800 0.00100 O16 0.06100 0.05600 0.00900 0.00000 -0.00400 0.00000 O17 0.02200 0.06000 0.03000 0.00000 0.01400 0.00000