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_02-450, annealed for 48 hours at 450 C ; _database_code_amcsd 0020008 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.098 Ce2.902) (Al3.229 Fe.771) Si5 O22 H2' _cell_length_a 8.9002 _cell_length_b 5.6304 _cell_length_c 17.7324 _cell_angle_alpha 90 _cell_angle_beta 116.710 _cell_angle_gamma 90 _cell_volume 793.781 _exptl_crystal_density_diffrn 4.499 _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 0.72680 0.25000 0.40752 0.96500 0.01660 CeA1 0.72680 0.25000 0.40752 0.03500 0.01660 CeA2 0.88481 0.25000 0.24952 0.97100 0.01379 CaA2 0.88481 0.25000 0.24952 0.02900 0.01379 CeA3 0.73652 0.25000 0.01121 0.95200 0.02915 CaA3 0.73652 0.25000 0.01121 0.04800 0.02915 CeA4 0.09081 0.75000 0.16334 0.94400 0.01527 CaA4 0.09081 0.75000 0.16334 0.05600 0.01527 AlM1 0.50000 0.50000 0.50000 0.96800 0.00980 FeM1 0.50000 0.50000 0.50000 0.03200 0.00980 AlM2 0.47938 -0.00399 0.20399 0.96300 0.01030 FeM2 0.47938 -0.00399 0.20399 0.03700 0.01030 FeM3 0.20443 0.75000 0.37397 0.66500 0.01110 AlM3 0.20443 0.75000 0.37397 0.33500 0.01110 Si1 0.16127 0.25000 0.47477 1.00000 0.00820 Si2 0.80490 0.75000 0.33735 1.00000 0.00870 Si3 0.30815 0.25000 0.31380 1.00000 0.00800 Si4 0.67490 0.75000 0.10428 1.00000 0.01070 Si5 0.15468 0.25000 0.07526 1.00000 0.00900 O1 0.26450 0.49440 0.47594 1.00000 0.01230 O2 0.18390 0.48050 0.29463 1.00000 0.01200 O3 0.69610 0.98930 0.29638 1.00000 0.01200 O4 0.44360 0.75000 0.42670 1.00000 0.01020 O5 0.45460 0.25000 0.41380 1.00000 0.00950 O6 0.41590 0.25000 0.25920 1.00000 0.00950 O7 -0.02060 0.25000 0.39790 1.00000 0.01390 O8 -0.03070 0.75000 0.32290 1.00000 0.01970 O9 0.85700 0.75000 0.43770 1.00000 0.02230 O-H10 0.55690 0.25000 0.16260 1.00000 0.00900 O-H11 0.40010 0.75000 0.24350 1.00000 0.01140 O12 0.54200 0.75000 0.14640 1.00000 0.01080 O13 0.26950 0.49100 0.10708 1.00000 0.01550 O14 0.79900 -0.02220 0.13450 1.00000 0.02060 O15 0.55970 0.67490 0.00570 0.50000 0.01800 O16 0.05900 0.25000 -0.02440 1.00000 0.04970 O17 0.02770 0.25000 0.11660 1.00000 0.03270 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 0.01760 0.01970 0.01410 0.00000 0.00840 0.00000 CeA1 0.01760 0.01970 0.01410 0.00000 0.00840 0.00000 CeA2 0.01134 0.01718 0.00978 0.00000 0.00201 0.00000 CaA2 0.01134 0.01718 0.00978 0.00000 0.00201 0.00000 CeA3 0.02130 0.05350 0.00813 0.00000 0.00254 0.00000 CaA3 0.02130 0.05350 0.00813 0.00000 0.00254 0.00000 CeA4 0.01433 0.02044 0.00869 0.00000 0.00310 0.00000 CaA4 0.01433 0.02044 0.00869 0.00000 0.00310 0.00000 AlM1 0.00790 0.00890 0.01080 0.00040 0.00270 0.00100 FeM1 0.00790 0.00890 0.01080 0.00040 0.00270 0.00100 AlM2 0.00910 0.00930 0.01110 0.00060 0.00340 -0.00010 FeM2 0.00910 0.00930 0.01110 0.00060 0.00340 -0.00010 FeM3 0.00900 0.01130 0.01090 0.00000 0.00250 0.00000 AlM3 0.00900 0.01130 0.01090 0.00000 0.00250 0.00000 Si1 0.00670 0.00820 0.00740 0.00000 0.00110 0.00000 Si2 0.00850 0.00800 0.00930 0.00000 0.00360 0.00000 Si3 0.00640 0.00960 0.00710 0.00000 0.00220 0.00000 Si4 0.00930 0.01290 0.01010 0.00000 0.00450 0.00000 Si5 0.00630 0.00920 0.00900 0.00000 0.00110 0.00000 O1 0.00890 0.01030 0.01680 -0.00120 0.00500 -0.00120 O2 0.01220 0.01130 0.01120 0.00130 0.00390 -0.00100 O3 0.00920 0.00770 0.01450 -0.00100 0.00140 0.00020 O4 0.01060 0.00920 0.01060 0.00000 0.00470 0.00000 O5 0.00710 0.00990 0.00920 0.00000 0.00180 0.00000 O6 0.01190 0.00600 0.01200 0.00000 0.00670 0.00000 O7 0.00720 0.01590 0.01270 0.00000 -0.00080 0.00000 O8 0.01500 0.02500 0.02000 0.00000 0.00940 0.00000 O9 0.02600 0.03100 0.01200 0.00000 0.01090 0.00000 O-H10 0.01040 0.00940 0.00690 0.00000 0.00350 0.00000 O-H11 0.00960 0.01130 0.01230 0.00000 0.00400 0.00000 O12 0.00740 0.00930 0.01500 0.00000 0.00420 0.00000 O13 0.00740 0.00810 0.02250 0.00030 -0.00070 0.00030 O14 0.02390 0.01250 0.03460 -0.00280 0.02120 -0.00130 O15 0.01900 0.02200 0.01100 -0.00230 0.00500 -0.00200 O16 0.05100 0.06700 0.01200 0.00000 -0.00300 0.00000 O17 0.02000 0.04900 0.03600 0.00000 0.01900 0.00000