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_02-550, annealed for 48 hours at 550 C ; _database_code_amcsd 0020009 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.11 Ce2.89) (Al3.233 Fe.767) Si5 O22 H2' _cell_length_a 8.9031 _cell_length_b 5.62900 _cell_length_c 17.7392 _cell_angle_alpha 90 _cell_angle_beta 116.752 _cell_angle_gamma 90 _cell_volume 793.853 _exptl_crystal_density_diffrn 4.493 _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 0.72644 0.25000 0.40741 0.96900 0.01600 CeA1 0.72644 0.25000 0.40741 0.03100 0.01600 CeA2 0.88418 0.25000 0.24972 0.96600 0.01323 CaA2 0.88418 0.25000 0.24972 0.03400 0.01323 CeA3 0.73559 0.25000 0.01139 0.95200 0.02843 CaA3 0.73559 0.25000 0.01139 0.04800 0.02843 CeA4 0.09199 0.75000 0.16330 0.94100 0.01477 CaA4 0.09199 0.75000 0.16330 0.05900 0.01477 AlM1 0.50000 0.50000 0.50000 0.96500 0.00860 FeM1 0.50000 0.50000 0.50000 0.03500 0.00860 AlM2 0.47891 -0.00422 0.20385 0.96800 0.00920 FeM2 0.47891 -0.00422 0.20385 0.03200 0.00920 FeM3 0.20467 0.75000 0.37367 0.66800 0.01010 AlM3 0.20467 0.75000 0.37367 0.33200 0.01010 Si1 0.16126 0.25000 0.47463 1.00000 0.00750 Si2 0.80479 0.75000 0.33773 1.00000 0.00800 Si3 0.30797 0.25000 0.31365 1.00000 0.00730 Si4 0.67562 0.75000 0.10478 1.00000 0.01050 Si5 0.15427 0.25000 0.07459 1.00000 0.00860 O1 0.26390 0.49410 0.47565 1.00000 0.01140 O2 0.18330 0.48060 0.29446 1.00000 0.01180 O3 0.69620 0.98880 0.29625 1.00000 0.01200 O4 0.44400 0.75000 0.42690 1.00000 0.00840 O5 0.45490 0.25000 0.41390 1.00000 0.00900 O6 0.41470 0.25000 0.25860 1.00000 0.00930 O7 -0.02130 0.25000 0.39760 1.00000 0.01230 O8 -0.03040 0.75000 0.32330 1.00000 0.01890 O9 0.85690 0.75000 0.43810 1.00000 0.02150 O-H10 0.55750 0.25000 0.16298 1.00000 0.00770 O-H11 0.39880 0.75000 0.24240 1.00000 0.01180 O12 0.54280 0.75000 0.14660 1.00000 0.00920 O13 0.26900 0.49020 0.10657 1.00000 0.01460 O14 0.79970 -0.02240 0.13532 1.00000 0.01940 O15 0.55870 0.67290 0.00590 0.50000 0.01730 O16 0.05990 0.25000 -0.02470 1.00000 0.04720 O17 0.02770 0.25000 0.11650 1.00000 0.03280 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 0.01720 0.01830 0.01490 0.00000 0.00930 0.00000 CeA1 0.01720 0.01830 0.01490 0.00000 0.00930 0.00000 CeA2 0.01174 0.01664 0.00928 0.00000 0.00292 0.00000 CaA2 0.01174 0.01664 0.00928 0.00000 0.00292 0.00000 CeA3 0.02089 0.05290 0.00778 0.00000 0.00315 0.00000 CaA3 0.02089 0.05290 0.00778 0.00000 0.00315 0.00000 CeA4 0.01393 0.02081 0.00817 0.00000 0.00373 0.00000 CaA4 0.01393 0.02081 0.00817 0.00000 0.00373 0.00000 AlM1 0.00750 0.00830 0.00900 0.00060 0.00270 0.00050 FeM1 0.00750 0.00830 0.00900 0.00060 0.00270 0.00050 AlM2 0.00790 0.00830 0.01050 0.00080 0.00340 -0.00010 FeM2 0.00790 0.00830 0.01050 0.00080 0.00340 -0.00010 FeM3 0.00820 0.00980 0.01120 0.00000 0.00350 0.00000 AlM3 0.00820 0.00980 0.01120 0.00000 0.00350 0.00000 Si1 0.00690 0.00740 0.00770 0.00000 0.00280 0.00000 Si2 0.00780 0.00750 0.00910 0.00000 0.00400 0.00000 Si3 0.00590 0.00950 0.00680 0.00000 0.00310 0.00000 Si4 0.00880 0.01290 0.01060 0.00000 0.00510 0.00000 Si5 0.00650 0.00850 0.00900 0.00000 0.00200 0.00000 O1 0.00920 0.00870 0.01540 -0.00110 0.00460 -0.00280 O2 0.01120 0.01320 0.01120 0.00290 0.00540 0.00090 O3 0.00980 0.00890 0.01320 -0.00010 0.00170 0.00020 O4 0.00630 0.01020 0.00730 0.00000 0.00190 0.00000 O5 0.00830 0.00870 0.00850 0.00000 0.00260 0.00000 O6 0.00960 0.00780 0.01270 0.00000 0.00700 0.00000 O7 0.00680 0.01270 0.01160 0.00000 -0.00100 0.00000 O8 0.01760 0.02350 0.02070 0.00000 0.01300 0.00000 O9 0.02900 0.02760 0.01280 0.00000 0.01320 0.00000 O-H10 0.00740 0.00800 0.00810 0.00000 0.00370 0.00000 O-H11 0.01130 0.01090 0.01470 0.00000 0.00730 0.00000 O12 0.00720 0.00670 0.01500 0.00000 0.00620 0.00000 O13 0.00720 0.01000 0.02240 -0.00110 0.00280 0.00060 O14 0.02290 0.01040 0.03560 -0.00400 0.02280 -0.00310 O15 0.01900 0.02100 0.01300 -0.00290 0.00720 -0.00030 O16 0.04600 0.06900 0.00660 0.00000 -0.00540 0.00000 O17 0.02000 0.05000 0.03700 0.00000 0.02000 0.00000