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_10 ; _database_code_amcsd 0019999 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.146 Ce2.854) (Al3.418 Fe.582) Si5 O22 H2' _cell_length_a 8.9222 _cell_length_b 5.6650 _cell_length_c 17.5690 _cell_angle_alpha 90 _cell_angle_beta 116.470 _cell_angle_gamma 90 _cell_volume 794.920 _exptl_crystal_density_diffrn 4.449 _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 0.73193 0.25000 0.40999 0.93600 0.02330 CeA1 0.73193 0.25000 0.40999 0.06400 0.02330 CeA2 0.88997 0.25000 0.24990 0.94300 0.01881 CaA2 0.88997 0.25000 0.24990 0.05700 0.01881 CeA3 0.73956 0.25000 0.01001 0.94100 0.03600 CaA3 0.73956 0.25000 0.01001 0.05900 0.03600 CeA4 0.08058 0.75000 0.16494 0.90600 0.01876 CaA4 0.08058 0.75000 0.16494 0.09400 0.01876 AlM1 0.50000 0.50000 0.50000 0.98200 0.01460 FeM1 0.50000 0.50000 0.50000 0.01800 0.01460 AlM2 0.48200 0.00000 0.20504 0.97800 0.01240 FeM2 0.48200 0.00000 0.20504 0.02200 0.01240 FeM3 0.19768 0.75000 0.37633 0.52000 0.02040 AlM3 0.19768 0.75000 0.37633 0.48000 0.02040 Si1 0.16220 0.25000 0.47608 1.00000 0.01340 Si2 0.80720 0.75000 0.33686 1.00000 0.01290 Si3 0.30630 0.25000 0.31346 1.00000 0.01140 Si4 0.67180 0.75000 0.10387 1.00000 0.01440 Si5 0.15620 0.25000 0.07744 1.00000 0.01180 O1 0.26600 0.49010 0.47890 1.00000 0.02040 O2 0.18240 0.47830 0.29180 1.00000 0.02040 O3 0.69630 0.98700 0.29720 1.00000 0.01810 O4 0.44210 0.75000 0.42450 1.00000 0.01390 O5 0.45120 0.25000 0.41380 1.00000 0.01620 O6 0.42010 0.25000 0.26020 1.00000 0.01400 O7 -0.01860 0.25000 0.39760 1.00000 0.01900 O8 -0.03520 0.75000 0.31830 1.00000 0.03690 O9 0.86490 0.75000 0.43870 1.00000 0.03020 O-H10 0.55700 0.25000 0.16220 1.00000 0.01290 O11 0.40480 0.75000 0.24800 1.00000 0.01400 O12 0.54040 0.75000 0.14740 1.00000 0.01360 O13 0.26950 0.48980 0.11040 1.00000 0.01760 O14 0.79490 -0.02420 0.13320 1.00000 0.02250 O15 0.55510 0.68390 0.00420 0.50000 0.02420 O16 0.06280 0.25000 -0.02250 1.00000 0.05000 O17 0.02410 0.25000 0.11680 1.00000 0.03820 H1 0.46500 0.75000 0.33200 1.00000 0.03000 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 0.02870 0.02240 0.02100 0.00000 0.01300 0.00000 CeA1 0.02870 0.02240 0.02100 0.00000 0.01300 0.00000 CeA2 0.01680 0.02300 0.01293 0.00000 0.00328 0.00000 CaA2 0.01680 0.02300 0.01293 0.00000 0.00328 0.00000 CeA3 0.02840 0.06240 0.01085 0.00000 0.00317 0.00000 CaA3 0.02840 0.06240 0.01085 0.00000 0.00317 0.00000 CeA4 0.01620 0.02490 0.01210 0.00000 0.00360 0.00000 CaA4 0.01620 0.02490 0.01210 0.00000 0.00360 0.00000 AlM1 0.01310 0.01480 0.01370 0.00010 0.00390 0.00040 FeM1 0.01310 0.01480 0.01370 0.00010 0.00390 0.00040 AlM2 0.00930 0.01240 0.01350 -0.00030 0.00310 -0.00030 FeM2 0.00930 0.01240 0.01350 -0.00030 0.00310 -0.00030 FeM3 0.02010 0.01660 0.02150 0.00000 0.00650 0.00000 AlM3 0.02010 0.01660 0.02150 0.00000 0.00650 0.00000 Si1 0.01180 0.01370 0.01210 0.00000 0.00310 0.00000 Si2 0.01220 0.01410 0.01250 0.00000 0.00560 0.00000 Si3 0.00950 0.01410 0.00980 0.00000 0.00360 0.00000 Si4 0.01260 0.01710 0.01490 0.00000 0.00730 0.00000 Si5 0.00960 0.01050 0.01140 0.00000 0.00130 0.00000 O1 0.01470 0.01720 0.03150 -0.00170 0.01230 -0.00620 O2 0.02000 0.02700 0.01780 0.01090 0.01160 0.00540 O3 0.01450 0.01140 0.01940 -0.00010 -0.00040 -0.00150 O4 0.01300 0.01400 0.01610 0.00000 0.00720 0.00000 O5 0.01900 0.01500 0.01280 0.00000 0.00530 0.00000 O6 0.01300 0.01500 0.01470 0.00000 0.00690 0.00000 O7 0.01500 0.01300 0.01500 0.00000 -0.00640 0.00000 O8 0.03700 0.03500 0.05700 0.00000 0.03700 0.00000 O9 0.03600 0.04400 0.00900 0.00000 0.00900 0.00000 O-H10 0.01100 0.01300 0.01300 0.00000 0.00370 0.00000 O11 0.01100 0.01100 0.01800 0.00000 0.00480 0.00000 O12 0.01300 0.01200 0.01900 0.00000 0.00960 0.00000 O13 0.01170 0.01390 0.02070 -0.00090 0.00150 0.00000 O14 0.02700 0.01590 0.03280 -0.00470 0.02050 -0.00410 O15 0.03200 0.02700 0.01200 -0.00700 0.00900 -0.00200 O16 0.06400 0.05500 0.01100 0.00000 -0.00200 0.00000 O17 0.02000 0.06300 0.03400 0.00000 0.01500 0.00000