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 ; _database_code_amcsd 0020006 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.105 Ce2.895) (Al3.252 Fe.748) Si5 O22 H2' _cell_length_a 8.9039 _cell_length_b 5.6785 _cell_length_c 17.5039 _cell_angle_alpha 90 _cell_angle_beta 116.301 _cell_angle_gamma 90 _cell_volume 793.394 _exptl_crystal_density_diffrn 4.495 _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 0.73253 0.25000 0.41004 0.97100 0.01670 CeA1 0.73253 0.25000 0.41004 0.02900 0.01670 CeA2 0.89172 0.25000 0.24944 0.97300 0.01466 CaA2 0.89172 0.25000 0.24944 0.02700 0.01466 CeA3 0.73964 0.25000 0.00971 0.95000 0.02963 CaA3 0.73964 0.25000 0.00971 0.05000 0.02963 CeA4 0.07827 0.75000 0.16571 0.94300 0.01393 CaA4 0.07827 0.75000 0.16571 0.05700 0.01393 AlM1 0.50000 0.50000 0.50000 0.99300 0.01010 FeM1 0.50000 0.50000 0.50000 0.00700 0.01010 AlM2 0.48138 0.00031 0.20506 0.97300 0.01030 FeM2 0.48138 0.00031 0.20506 0.02700 0.01030 FeM3 0.19564 0.75000 0.37645 0.68700 0.01400 AlM3 0.19564 0.75000 0.37645 0.31300 0.01400 Si1 0.16227 0.25000 0.47723 1.00000 0.01030 Si2 0.80569 0.75000 0.33580 1.00000 0.00940 Si3 0.30475 0.25000 0.31276 1.00000 0.00900 Si4 0.67013 0.75000 0.10315 1.00000 0.01130 Si5 0.15495 0.25000 0.07761 1.00000 0.00890 O1 0.26750 0.48980 0.48169 1.00000 0.01580 O2 0.18070 0.47570 0.28945 1.00000 0.01640 O3 0.69490 0.98670 0.29765 1.00000 0.01390 O4 0.44240 0.75000 0.42520 1.00000 0.01180 O5 0.45070 0.25000 0.41300 1.00000 0.01100 O6 0.42000 0.25000 0.25950 1.00000 0.01040 O7 -0.01590 0.25000 0.39720 1.00000 0.01500 O8 -0.04250 0.75000 0.31140 1.00000 0.02900 O9 0.87230 0.75000 0.43830 1.00000 0.02210 O-H10 0.55780 0.25000 0.16200 1.00000 0.01000 O11 0.40390 0.75000 0.24860 1.00000 0.01190 O12 0.53810 0.75000 0.14780 1.00000 0.00950 O13 0.26900 0.49030 0.11070 1.00000 0.01500 O14 0.79420 -0.02420 0.13243 1.00000 0.01950 O15 0.55130 0.68120 0.00340 0.50000 0.02150 O16 0.06190 0.25000 -0.02320 1.00000 0.04300 O17 0.02260 0.25000 0.11700 1.00000 0.02930 H1 0.44000 0.75000 0.32200 1.00000 0.02000 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 0.01950 0.01690 0.01510 0.00000 0.00890 0.00000 CeA1 0.01950 0.01690 0.01510 0.00000 0.00890 0.00000 CeA2 0.01140 0.01948 0.01022 0.00000 0.00220 0.00000 CaA2 0.01140 0.01948 0.01022 0.00000 0.00220 0.00000 CeA3 0.01906 0.05650 0.00847 0.00000 0.00172 0.00000 CaA3 0.01906 0.05650 0.00847 0.00000 0.00172 0.00000 CeA4 0.01024 0.01890 0.01011 0.00000 0.00219 0.00000 CaA4 0.01024 0.01890 0.01011 0.00000 0.00219 0.00000 AlM1 0.00810 0.01080 0.01080 0.00090 0.00360 -0.00010 FeM1 0.00810 0.01080 0.01080 0.00090 0.00360 -0.00010 AlM2 0.00700 0.00970 0.01200 0.00040 0.00240 -0.00020 FeM2 0.00700 0.00970 0.01200 0.00040 0.00240 -0.00020 FeM3 0.01160 0.01370 0.01360 0.00000 0.00290 0.00000 AlM3 0.01160 0.01370 0.01360 0.00000 0.00290 0.00000 Si1 0.00800 0.01090 0.01010 0.00000 0.00240 0.00000 Si2 0.00890 0.00950 0.00950 0.00000 0.00380 0.00000 Si3 0.00570 0.01220 0.00870 0.00000 0.00280 0.00000 Si4 0.00800 0.01450 0.01090 0.00000 0.00390 0.00000 Si5 0.00660 0.00860 0.00940 0.00000 0.00160 0.00000 O1 0.01060 0.01330 0.02400 -0.00220 0.00800 -0.00440 O2 0.01510 0.01910 0.01620 0.00790 0.00820 0.00430 O3 0.01090 0.01080 0.01470 0.00010 0.00080 -0.00240 O4 0.00720 0.01290 0.01210 0.00000 0.00130 0.00000 O5 0.01390 0.00940 0.00920 0.00000 0.00450 0.00000 O6 0.00820 0.00970 0.01370 0.00000 0.00510 0.00000 O7 0.00880 0.01320 0.01590 0.00000 -0.00110 0.00000 O8 0.02700 0.03400 0.03700 0.00000 0.02400 0.00000 O9 0.02290 0.03100 0.01200 0.00000 0.00780 0.00000 O-H10 0.00920 0.00810 0.01230 0.00000 0.00450 0.00000 O11 0.00920 0.00880 0.01630 0.00000 0.00440 0.00000 O12 0.00810 0.00940 0.01330 0.00000 0.00680 0.00000 O13 0.00940 0.01060 0.01960 -0.00250 0.00160 -0.00050 O14 0.02110 0.01230 0.03280 -0.00150 0.01910 -0.00280 O15 0.02900 0.02300 0.01300 -0.00600 0.00900 -0.00300 O16 0.05000 0.05600 0.00900 0.00000 0.00000 0.00000 O17 0.01500 0.04600 0.03300 0.00000 0.01650 0.00000