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_02-350, annealed for 48 hours at 350 C ; _database_code_amcsd 0020007 _chemical_compound_source 'Stetind pegmatite, Tysfjord granite, Norway' _chemical_formula_sum '(Ca1.115 Ce2.885) (Al3.273 Fe.727) Si5 O22 H2' _cell_length_a 8.9044 _cell_length_b 5.6650 _cell_length_c 17.5261 _cell_angle_alpha 90 _cell_angle_beta 116.399 _cell_angle_gamma 90 _cell_volume 791.885 _exptl_crystal_density_diffrn 4.497 _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 0.73097 0.25000 0.40952 0.96900 0.01670 CeA1 0.73097 0.25000 0.40952 0.03100 0.01670 CeA2 0.89003 0.25000 0.24934 0.96700 0.01453 CaA2 0.89003 0.25000 0.24934 0.03300 0.01453 CeA3 0.73897 0.25000 0.01002 0.94900 0.02951 CaA3 0.73897 0.25000 0.01002 0.05100 0.02951 CeA4 0.08032 0.75000 0.16496 0.93800 0.01478 CaA4 0.08032 0.75000 0.16496 0.06200 0.01478 AlM1 0.50000 0.50000 0.50000 0.98300 0.01030 FeM1 0.50000 0.50000 0.50000 0.01700 0.01030 AlM2 0.48102 -0.00068 0.20474 0.98300 0.00990 FeM2 0.48102 -0.00068 0.20474 0.01700 0.00990 FeM3 0.19811 0.75000 0.37572 0.67600 0.01360 AlM3 0.19811 0.75000 0.37572 0.32400 0.01360 Si1 0.16199 0.25000 0.47648 1.00000 0.00990 Si2 0.80607 0.75000 0.33617 1.00000 0.00920 Si3 0.30586 0.25000 0.31298 1.00000 0.00900 Si4 0.67081 0.75000 0.10328 1.00000 0.01140 Si5 0.15510 0.25000 0.07744 1.00000 0.00920 O1 0.26630 0.49100 0.48012 1.00000 0.01560 O2 0.18170 0.47760 0.29112 1.00000 0.01510 O3 0.69490 0.98750 0.29716 1.00000 0.01370 O4 0.44280 0.75000 0.42520 1.00000 0.01190 O5 0.45170 0.25000 0.41340 1.00000 0.01130 O6 0.41810 0.25000 0.25960 1.00000 0.01100 O7 -0.01770 0.25000 0.39700 1.00000 0.01480 O8 -0.03920 0.75000 0.31380 1.00000 0.02750 O9 0.86780 0.75000 0.43850 1.00000 0.02530 O-H10 0.55740 0.25000 0.16260 1.00000 0.01080 O11 0.40380 0.75000 0.24770 1.00000 0.01260 O12 0.54020 0.75000 0.14720 1.00000 0.01050 O13 0.26920 0.49110 0.11027 1.00000 0.01500 O14 0.79540 -0.02460 0.13280 1.00000 0.01880 O15 0.55350 0.67890 0.00440 0.50000 0.01970 O16 0.06150 0.25000 -0.02320 1.00000 0.04810 O17 0.02460 0.25000 0.11750 1.00000 0.02930 H1 0.41400 0.75000 0.31300 1.00000 0.10000 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 0.01750 0.01770 0.01620 0.00000 0.00880 0.00000 CeA1 0.01750 0.01770 0.01620 0.00000 0.00880 0.00000 CeA2 0.00975 0.01958 0.01051 0.00000 0.00112 0.00000 CaA2 0.00975 0.01958 0.01051 0.00000 0.00112 0.00000 CeA3 0.01816 0.05590 0.00866 0.00000 0.00077 0.00000 CaA3 0.01816 0.05590 0.00866 0.00000 0.00077 0.00000 CeA4 0.01058 0.01930 0.01034 0.00000 0.00093 0.00000 CaA4 0.01058 0.01930 0.01034 0.00000 0.00093 0.00000 AlM1 0.00760 0.01050 0.01090 0.00030 0.00230 0.00060 FeM1 0.00760 0.01050 0.01090 0.00030 0.00230 0.00060 AlM2 0.00600 0.00900 0.01190 0.00040 0.00140 -0.00050 FeM2 0.00600 0.00900 0.01190 0.00040 0.00140 -0.00050 FeM3 0.00940 0.01400 0.01310 0.00000 0.00110 0.00000 AlM3 0.00940 0.01400 0.01310 0.00000 0.00110 0.00000 Si1 0.00690 0.01040 0.00940 0.00000 0.00100 0.00000 Si2 0.00670 0.00950 0.01000 0.00000 0.00230 0.00000 Si3 0.00540 0.01200 0.00810 0.00000 0.00160 0.00000 Si4 0.00860 0.01400 0.01110 0.00000 0.00390 0.00000 Si5 0.00490 0.01000 0.00920 0.00000 0.00000 0.00000 O1 0.00800 0.01380 0.02370 -0.00160 0.00580 -0.00500 O2 0.01100 0.01890 0.01500 0.00770 0.00540 0.00260 O3 0.00720 0.01060 0.01560 0.00020 -0.00200 -0.00120 O4 0.00640 0.01340 0.01320 0.00000 0.00190 0.00000 O5 0.01080 0.01220 0.00850 0.00000 0.00200 0.00000 O6 0.00880 0.01070 0.01590 0.00000 0.00780 0.00000 O7 0.00630 0.01660 0.01240 0.00000 -0.00400 0.00000 O8 0.02100 0.03100 0.04200 0.00000 0.02400 0.00000 O9 0.02800 0.03400 0.01180 0.00000 0.00680 0.00000 O-H10 0.00820 0.01060 0.01130 0.00000 0.00230 0.00000 O11 0.00880 0.00950 0.01850 0.00000 0.00520 0.00000 O12 0.00600 0.01080 0.01330 0.00000 0.00310 0.00000 O13 0.00670 0.01040 0.02110 -0.00130 0.00000 -0.00160 O14 0.02020 0.01170 0.03180 -0.00450 0.01810 -0.00210 O15 0.02000 0.02800 0.00700 -0.00500 0.00200 -0.00130 O16 0.05500 0.06300 0.00700 0.00000 -0.00400 0.00000 O17 0.01300 0.04800 0.03100 0.00000 0.01400 0.00000