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_02-650, annealed for 48 hours at 650 C ; _database_code_amcsd 0020010 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.098 Ce2.902) (Al3.234 Fe.766) Si5 O22 H2' _cell_length_a 8.8979 _cell_length_b 5.6235 _cell_length_c 17.7310 _cell_angle_alpha 90 _cell_angle_beta 116.815 _cell_angle_gamma 90 _cell_volume 791.808 _exptl_crystal_density_diffrn 4.509 _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 0.72593 0.25000 0.40731 0.96900 0.01540 CeA1 0.72593 0.25000 0.40731 0.03100 0.01540 CeA2 0.88360 0.25000 0.24997 0.96500 0.01345 CaA2 0.88360 0.25000 0.24997 0.03500 0.01345 CeA3 0.73457 0.25000 0.01157 0.95900 0.02828 CaA3 0.73457 0.25000 0.01157 0.04100 0.02828 CeA4 0.09327 0.75000 0.16328 0.94700 0.01517 CaA4 0.09327 0.75000 0.16328 0.05300 0.01517 AlM1 0.50000 0.50000 0.50000 0.95700 0.00840 FeM1 0.50000 0.50000 0.50000 0.04300 0.00840 AlM2 0.47861 -0.00454 0.20368 0.97700 0.00850 FeM2 0.47861 -0.00454 0.20368 0.02300 0.00850 FeM3 0.20510 0.75000 0.37351 0.67700 0.00990 AlM3 0.20510 0.75000 0.37351 0.32300 0.00990 Si1 0.16117 0.25000 0.47445 1.00000 0.00760 Si2 0.80488 0.75000 0.33795 1.00000 0.00810 Si3 0.30771 0.25000 0.31347 1.00000 0.00670 Si4 0.67627 0.75000 0.10507 1.00000 0.01010 Si5 0.15405 0.25000 0.07393 1.00000 0.00830 O1 0.26370 0.49470 0.47528 1.00000 0.01070 O2 0.18250 0.48090 0.29410 1.00000 0.01120 O3 0.69560 0.98840 0.29618 1.00000 0.01170 O4 0.44420 0.75000 0.42720 1.00000 0.00790 O5 0.45440 0.25000 0.41320 1.00000 0.00890 O6 0.41460 0.25000 0.25870 1.00000 0.00890 O7 -0.02220 0.25000 0.39700 1.00000 0.01290 O8 -0.03050 0.75000 0.32350 1.00000 0.01660 O9 0.85530 0.75000 0.43770 1.00000 0.02100 O-H10 0.55770 0.25000 0.16310 1.00000 0.00880 O-H11 0.39750 0.75000 0.24180 1.00000 0.01200 O12 0.54330 0.75000 0.14640 1.00000 0.00870 O13 0.26840 0.49070 0.10568 1.00000 0.01440 O14 0.79970 -0.02210 0.13550 1.00000 0.01950 O15 0.56100 0.67120 0.00700 0.50000 0.01640 O16 0.05980 0.25000 -0.02540 1.00000 0.04770 O17 0.02770 0.25000 0.11530 1.00000 0.03360 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 0.01560 0.01870 0.01200 0.00000 0.00620 0.00000 CeA1 0.01560 0.01870 0.01200 0.00000 0.00620 0.00000 CeA2 0.01136 0.01746 0.00745 0.00000 0.00064 0.00000 CaA2 0.01136 0.01746 0.00745 0.00000 0.00064 0.00000 CeA3 0.01963 0.05360 0.00613 0.00000 0.00097 0.00000 CaA3 0.01963 0.05360 0.00613 0.00000 0.00097 0.00000 CeA4 0.01291 0.02290 0.00630 0.00000 0.00133 0.00000 CaA4 0.01291 0.02290 0.00630 0.00000 0.00133 0.00000 AlM1 0.00680 0.00920 0.00700 -0.00020 0.00120 0.00050 FeM1 0.00680 0.00920 0.00700 -0.00020 0.00120 0.00050 AlM2 0.00640 0.00820 0.00830 0.00020 0.00120 -0.00060 FeM2 0.00640 0.00820 0.00830 0.00020 0.00120 -0.00060 FeM3 0.00800 0.01020 0.00960 0.00000 0.00220 0.00000 AlM3 0.00800 0.01020 0.00960 0.00000 0.00220 0.00000 Si1 0.00550 0.00890 0.00600 0.00000 0.00050 0.00000 Si2 0.00700 0.00860 0.00700 0.00000 0.00180 0.00000 Si3 0.00520 0.00780 0.00500 0.00000 0.00050 0.00000 Si4 0.00770 0.01420 0.00740 0.00000 0.00260 0.00000 Si5 0.00610 0.00760 0.00830 0.00000 0.00060 0.00000 O1 0.00710 0.00960 0.01460 -0.00060 0.00430 -0.00040 O2 0.01060 0.01200 0.00870 0.00240 0.00240 -0.00080 O3 0.00810 0.00990 0.01180 -0.00010 -0.00020 -0.00170 O4 0.00560 0.01110 0.00560 0.00000 0.00140 0.00000 O5 0.00840 0.00840 0.00700 0.00000 0.00100 0.00000 O6 0.00860 0.00910 0.01040 0.00000 0.00560 0.00000 O7 0.00610 0.01660 0.00820 0.00000 -0.00370 0.00000 O8 0.01110 0.02200 0.01700 0.00000 0.00670 0.00000 O9 0.02500 0.03000 0.01110 0.00000 0.01050 0.00000 O-H10 0.00590 0.01170 0.00730 0.00000 0.00160 0.00000 O-H11 0.01230 0.01060 0.01570 0.00000 0.00850 0.00000 O12 0.00820 0.00710 0.01010 0.00000 0.00350 0.00000 O13 0.00730 0.00760 0.02040 -0.00070 -0.00070 0.00020 O14 0.02280 0.00960 0.03480 -0.00320 0.02070 -0.00230 O15 0.01900 0.02000 0.00800 -0.00340 0.00400 -0.00340 O16 0.05000 0.06300 0.01000 0.00000 -0.00400 0.00000 O17 0.01800 0.05600 0.03000 0.00000 0.01400 0.00000