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_01 ; _database_code_amcsd 0020001 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.119 Ce2.881) (Al3.283 Fe.717) Si5 O22 H2' _cell_length_a 8.9327 _cell_length_b 5.6817 _cell_length_c 17.5807 _cell_angle_alpha 90 _cell_angle_beta 116.465 _cell_angle_gamma 90 _cell_volume 798.768 _exptl_crystal_density_diffrn 4.455 _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 0.73250 0.25000 0.40977 0.93400 0.02120 CeA1 0.73250 0.25000 0.40977 0.06600 0.02120 CeA2 0.89117 0.25000 0.24969 0.94900 0.01753 CaA2 0.89117 0.25000 0.24969 0.05100 0.01753 CeA3 0.73982 0.25000 0.00977 0.93800 0.03453 CaA3 0.73982 0.25000 0.00977 0.06200 0.03453 CeA4 0.07940 0.75000 0.16531 0.92800 0.01735 CaA4 0.07940 0.75000 0.16531 0.07200 0.01735 AlM1 0.50000 0.50000 0.50000 0.97700 0.01280 FeM1 0.50000 0.50000 0.50000 0.02300 0.01280 AlM2 0.48129 0.00030 0.20515 0.96500 0.01220 FeM2 0.48129 0.00030 0.20515 0.03500 0.01220 FeM3 0.19507 0.75000 0.37608 0.62400 0.01720 AlM3 0.19507 0.75000 0.37608 0.37600 0.01720 Si1 0.16230 0.25000 0.47693 1.00000 0.01170 Si2 0.80604 0.75000 0.33625 1.00000 0.01150 Si3 0.30556 0.25000 0.31300 1.00000 0.01090 Si4 0.67120 0.75000 0.10376 1.00000 0.01380 Si5 0.15526 0.25000 0.07740 1.00000 0.01120 O1 0.26700 0.49020 0.48140 1.00000 0.01980 O2 0.18120 0.47760 0.29045 1.00000 0.01770 O3 0.69470 0.98650 0.29786 1.00000 0.01700 O4 0.44220 0.75000 0.42530 1.00000 0.01400 O5 0.45040 0.25000 0.41360 1.00000 0.01470 O6 0.41880 0.25000 0.25970 1.00000 0.01270 O7 -0.01570 0.25000 0.39670 1.00000 0.01700 O8 -0.04000 0.75000 0.31410 1.00000 0.03450 O9 0.86850 0.75000 0.43880 1.00000 0.02600 O-H10 0.55760 0.25000 0.16310 1.00000 0.01180 O11 0.40370 0.75000 0.24830 1.00000 0.01430 O12 0.53950 0.75000 0.14760 1.00000 0.01270 O13 0.26970 0.48980 0.11050 1.00000 0.01680 O14 0.79450 -0.02340 0.13270 1.00000 0.02220 O15 0.55330 0.68410 0.00470 0.50000 0.02420 O16 0.06310 0.25000 -0.02300 1.00000 0.04910 O17 0.02350 0.25000 0.11670 1.00000 0.03410 H1 0.41700 0.75000 0.32800 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 0.02720 0.01870 0.02040 0.00000 0.01310 0.00000 CeA1 0.02720 0.01870 0.02040 0.00000 0.01310 0.00000 CeA2 0.01653 0.01910 0.01348 0.00000 0.00352 0.00000 CaA2 0.01653 0.01910 0.01348 0.00000 0.00352 0.00000 CeA3 0.02770 0.05860 0.01120 0.00000 0.00324 0.00000 CaA3 0.02770 0.05860 0.01120 0.00000 0.00324 0.00000 CeA4 0.01633 0.01960 0.01327 0.00000 0.00401 0.00000 CaA4 0.01633 0.01960 0.01327 0.00000 0.00401 0.00000 AlM1 0.01340 0.00950 0.01460 0.00070 0.00540 -0.00070 FeM1 0.01340 0.00950 0.01460 0.00070 0.00540 -0.00070 AlM2 0.01080 0.00890 0.01490 0.00050 0.00400 0.00030 FeM2 0.01080 0.00890 0.01490 0.00050 0.00400 0.00030 FeM3 0.01760 0.01290 0.01620 0.00000 0.00320 0.00000 AlM3 0.01760 0.01290 0.01620 0.00000 0.00320 0.00000 Si1 0.01260 0.00940 0.01190 0.00000 0.00450 0.00000 Si2 0.01250 0.00900 0.01330 0.00000 0.00590 0.00000 Si3 0.01170 0.01000 0.01120 0.00000 0.00540 0.00000 Si4 0.01360 0.01260 0.01590 0.00000 0.00730 0.00000 Si5 0.01030 0.00710 0.01200 0.00000 0.00110 0.00000 O1 0.01800 0.01370 0.02930 -0.00270 0.01210 -0.00550 O2 0.01630 0.02030 0.01790 0.00860 0.00890 0.00560 O3 0.01320 0.01060 0.01990 0.00130 0.00080 0.00030 O4 0.01150 0.01300 0.01370 0.00000 0.00260 0.00000 O5 0.01800 0.01010 0.01300 0.00000 0.00470 0.00000 O6 0.01430 0.00970 0.01440 0.00000 0.00680 0.00000 O7 0.01400 0.01400 0.01380 0.00000 -0.00220 0.00000 O8 0.03200 0.03800 0.05100 0.00000 0.03300 0.00000 O9 0.03000 0.03500 0.01300 0.00000 0.00960 0.00000 O-H10 0.01000 0.01110 0.01280 0.00000 0.00380 0.00000 O11 0.01000 0.00830 0.02100 0.00000 0.00400 0.00000 O12 0.01030 0.01010 0.01700 0.00000 0.00580 0.00000 O13 0.01120 0.00900 0.02350 -0.00060 0.00160 -0.00170 O14 0.02540 0.01140 0.03690 -0.00290 0.02040 -0.00240 O15 0.03500 0.02200 0.01500 -0.00800 0.01100 -0.00100 O16 0.06000 0.06200 0.01300 0.00000 0.00500 0.00000 O17 0.01900 0.05100 0.03600 0.00000 0.01600 0.00000