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_04 ; _database_code_amcsd 0020004 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.079 Ce2.921) (Al3.197 Fe.803) Si5 O22 H2' _cell_length_a 8.8996 _cell_length_b 5.6759 _cell_length_c 17.5154 _cell_angle_alpha 90 _cell_angle_beta 116.221 _cell_angle_gamma 90 _cell_volume 793.715 _exptl_crystal_density_diffrn 4.511 _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 0.73123 0.25000 0.41010 0.94200 0.02190 CeA1 0.73123 0.25000 0.41010 0.05800 0.02190 CeA2 0.89131 0.25000 0.24962 0.97300 0.01652 CaA2 0.89131 0.25000 0.24962 0.02700 0.01652 CeA3 0.73919 0.25000 0.00967 0.94500 0.03120 CaA3 0.73919 0.25000 0.00967 0.05500 0.03120 CeA4 0.07848 0.75000 0.16564 0.94500 0.01576 CaA4 0.07848 0.75000 0.16564 0.05500 0.01576 AlM1 0.50000 0.50000 0.50000 0.99300 0.01200 FeM1 0.50000 0.50000 0.50000 0.00700 0.01200 AlM2 0.48117 0.00050 0.20518 0.96800 0.01150 FeM2 0.48117 0.00050 0.20518 0.03200 0.01150 FeM3 0.19571 0.75000 0.37678 0.73200 0.01880 AlM3 0.19571 0.75000 0.37678 0.26800 0.01880 Si1 0.16180 0.25000 0.47706 1.00000 0.01290 Si2 0.80580 0.75000 0.33585 1.00000 0.01140 Si3 0.30470 0.25000 0.31268 1.00000 0.01000 Si4 0.67020 0.75000 0.10335 1.00000 0.01210 Si5 0.15530 0.25000 0.07728 1.00000 0.01020 O1 0.26790 0.48820 0.48190 1.00000 0.01980 O2 0.17940 0.47760 0.28970 1.00000 0.01880 O3 0.69410 0.98700 0.29740 1.00000 0.01620 O4 0.44110 0.75000 0.42470 1.00000 0.01550 O5 0.45060 0.25000 0.41320 1.00000 0.01630 O6 0.41880 0.25000 0.25990 1.00000 0.01390 O7 -0.01820 0.25000 0.39970 1.00000 0.01730 O8 -0.04260 0.75000 0.31240 1.00000 0.03360 O9 0.87280 0.75000 0.43910 1.00000 0.02650 O-H10 0.55710 0.25000 0.16260 1.00000 0.01260 O11 0.40430 0.75000 0.24900 1.00000 0.01310 O12 0.53920 0.75000 0.14780 1.00000 0.01250 O13 0.26980 0.48940 0.11130 1.00000 0.01630 O14 0.79440 -0.02480 0.13220 1.00000 0.02000 O15 0.55370 0.67950 0.00370 0.50000 0.02200 O16 0.05930 0.25000 -0.02310 1.00000 0.04700 O17 0.02440 0.25000 0.11740 1.00000 0.03140 H1 0.47900 0.75000 0.33800 1.00000 0.05000 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 0.02770 0.02070 0.01740 0.00000 0.01020 0.00000 CeA1 0.02770 0.02070 0.01740 0.00000 0.01020 0.00000 CeA2 0.01310 0.02220 0.01190 0.00000 0.00335 0.00000 CaA2 0.01310 0.02220 0.01190 0.00000 0.00335 0.00000 CeA3 0.02130 0.05960 0.00920 0.00000 0.00362 0.00000 CaA3 0.02130 0.05960 0.00920 0.00000 0.00362 0.00000 CeA4 0.01200 0.02210 0.01130 0.00000 0.00343 0.00000 CaA4 0.01200 0.02210 0.01130 0.00000 0.00343 0.00000 AlM1 0.01000 0.01320 0.01210 -0.00030 0.00440 -0.00060 FeM1 0.01000 0.01320 0.01210 -0.00030 0.00440 -0.00060 AlM2 0.00920 0.01160 0.01320 -0.00060 0.00430 -0.00090 FeM2 0.00920 0.01160 0.01320 -0.00060 0.00430 -0.00090 FeM3 0.01770 0.01680 0.02370 0.00000 0.01070 0.00000 AlM3 0.01770 0.01680 0.02370 0.00000 0.01070 0.00000 Si1 0.01220 0.01390 0.01090 0.00000 0.00350 0.00000 Si2 0.00990 0.01150 0.01360 0.00000 0.00570 0.00000 Si3 0.00760 0.01330 0.00990 0.00000 0.00480 0.00000 Si4 0.01010 0.01580 0.01200 0.00000 0.00620 0.00000 Si5 0.00720 0.01090 0.01060 0.00000 0.00240 0.00000 O1 0.01570 0.01680 0.03000 -0.00220 0.01240 -0.00750 O2 0.01720 0.02400 0.01770 0.00430 0.01030 -0.00060 O3 0.01230 0.00970 0.02030 -0.00090 0.00140 -0.00110 O4 0.01500 0.01600 0.01200 0.00000 0.00300 0.00000 O5 0.02000 0.01900 0.01200 0.00000 0.00900 0.00000 O6 0.01200 0.01600 0.01700 0.00000 0.00900 0.00000 O7 0.00600 0.00400 0.02200 0.00000 -0.01200 0.00000 O8 0.03100 0.03400 0.04900 0.00000 0.03000 0.00000 O9 0.02600 0.04400 0.00900 0.00000 0.00700 0.00000 O-H10 0.01400 0.00700 0.01500 0.00000 0.00500 0.00000 O11 0.01300 0.01100 0.01400 0.00000 0.00400 0.00000 O12 0.01100 0.01300 0.01500 0.00000 0.00700 0.00000 O13 0.01220 0.00850 0.02200 -0.00280 0.00240 0.00000 O14 0.02200 0.01400 0.03100 -0.00250 0.01850 -0.00130 O15 0.02000 0.03300 0.01000 -0.00400 0.00500 -0.00400 O16 0.05900 0.05600 0.00800 0.00000 0.00000 0.00000 O17 0.01900 0.05300 0.02700 0.00000 0.01500 0.00000