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: ST4_02 ; _database_code_amcsd 0020000 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.108 Ce2.892) (Al3.374 Fe.626) Si5 O22 H2' _cell_length_a 8.9165 _cell_length_b 5.6754 _cell_length_c 17.5253 _cell_angle_alpha 90 _cell_angle_beta 116.321 _cell_angle_gamma 90 _cell_volume 794.916 _exptl_crystal_density_diffrn 4.471 _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 0.73232 0.25000 0.40993 0.97300 0.01980 CeA1 0.73232 0.25000 0.40993 0.02700 0.01980 CeA2 0.89058 0.25000 0.24976 0.96900 0.01699 CaA2 0.89058 0.25000 0.24976 0.03100 0.01699 CeA3 0.73944 0.25000 0.00990 0.95200 0.03223 CaA3 0.73944 0.25000 0.00990 0.04800 0.03223 CeA4 0.07896 0.75000 0.16537 0.94400 0.01680 CaA4 0.07896 0.75000 0.16537 0.05600 0.01680 AlM1 0.50000 0.50000 0.50000 0.99500 0.01320 FeM1 0.50000 0.50000 0.50000 0.00500 0.01320 AlM2 0.48144 -0.00010 0.20512 0.98500 0.01190 FeM2 0.48144 -0.00010 0.20512 0.01500 0.01190 FeM3 0.19617 0.75000 0.37628 0.59100 0.01650 AlM3 0.19617 0.75000 0.37628 0.40900 0.01650 Si1 0.16220 0.25000 0.47653 1.00000 0.01290 Si2 0.80640 0.75000 0.33609 1.00000 0.01250 Si3 0.30540 0.25000 0.31315 1.00000 0.01180 Si4 0.67020 0.75000 0.10339 1.00000 0.01420 Si5 0.15490 0.25000 0.07762 1.00000 0.01100 O1 0.26720 0.49090 0.48050 1.00000 0.01870 O2 0.18130 0.47620 0.29070 1.00000 0.02010 O3 0.69530 0.98660 0.29750 1.00000 0.01690 O4 0.44230 0.75000 0.42450 1.00000 0.01560 O5 0.45120 0.25000 0.41320 1.00000 0.01340 O6 0.41870 0.25000 0.25960 1.00000 0.01300 O7 -0.01640 0.25000 0.39720 1.00000 0.01770 O8 -0.03820 0.75000 0.31430 1.00000 0.03190 O9 0.86980 0.75000 0.43830 1.00000 0.02790 O-H10 0.55700 0.25000 0.16220 1.00000 0.01090 O11 0.40360 0.75000 0.24870 1.00000 0.01380 O12 0.53870 0.75000 0.14730 1.00000 0.01140 O13 0.26870 0.49030 0.11020 1.00000 0.01720 O14 0.79380 -0.02450 0.13280 1.00000 0.02250 O15 0.55390 0.67980 0.00450 0.50000 0.02600 O16 0.06260 0.25000 -0.02350 1.00000 0.04910 O17 0.02340 0.25000 0.11700 1.00000 0.03310 H1 0.43800 0.75000 0.32300 1.00000 0.08000 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 0.02330 0.02040 0.01800 0.00000 0.01110 0.00000 CeA1 0.02330 0.02040 0.01800 0.00000 0.01110 0.00000 CeA2 0.01340 0.02240 0.01290 0.00000 0.00379 0.00000 CaA2 0.01340 0.02240 0.01290 0.00000 0.00379 0.00000 CeA3 0.02210 0.05920 0.01150 0.00000 0.00381 0.00000 CaA3 0.02210 0.05920 0.01150 0.00000 0.00381 0.00000 CeA4 0.01300 0.02280 0.01290 0.00000 0.00415 0.00000 CaA4 0.01300 0.02280 0.01290 0.00000 0.00415 0.00000 AlM1 0.01170 0.01390 0.01390 -0.00020 0.00560 -0.00020 FeM1 0.01170 0.01390 0.01390 -0.00020 0.00560 -0.00020 AlM2 0.00750 0.01330 0.01380 0.00040 0.00380 -0.00020 FeM2 0.00750 0.01330 0.01380 0.00040 0.00380 -0.00020 FeM3 0.01400 0.01640 0.01630 0.00000 0.00430 0.00000 AlM3 0.01400 0.01640 0.01630 0.00000 0.00430 0.00000 Si1 0.01070 0.01520 0.01350 0.00000 0.00580 0.00000 Si2 0.01220 0.01260 0.01290 0.00000 0.00590 0.00000 Si3 0.00970 0.01590 0.01060 0.00000 0.00530 0.00000 Si4 0.01100 0.01720 0.01530 0.00000 0.00670 0.00000 Si5 0.00930 0.00920 0.01190 0.00000 0.00230 0.00000 O1 0.01380 0.01620 0.02700 -0.00120 0.00970 -0.00410 O2 0.01780 0.02590 0.01940 0.00780 0.01090 0.00550 O3 0.01510 0.01200 0.01720 -0.00160 0.00140 -0.00040 O4 0.01400 0.01700 0.01500 0.00000 0.00590 0.00000 O5 0.01300 0.01400 0.01500 0.00000 0.00810 0.00000 O6 0.01300 0.01200 0.01500 0.00000 0.00810 0.00000 O7 0.01200 0.01700 0.01800 0.00000 0.00080 0.00000 O8 0.03300 0.03400 0.04400 0.00000 0.03000 0.00000 O9 0.02700 0.04300 0.01600 0.00000 0.01200 0.00000 O-H10 0.00600 0.01200 0.01200 0.00000 0.00210 0.00000 O11 0.00700 0.01200 0.01800 0.00000 0.00260 0.00000 O12 0.00900 0.01300 0.01700 0.00000 0.00990 0.00000 O13 0.01090 0.01200 0.02280 -0.00460 0.00200 -0.00190 O14 0.02500 0.01880 0.03400 -0.00480 0.02190 -0.00430 O15 0.02800 0.02500 0.02100 -0.00400 0.00900 -0.00400 O16 0.05600 0.06400 0.01300 0.00000 0.00200 0.00000 O17 0.01700 0.05600 0.03500 0.00000 0.02000 0.00000