data_global _chemical_name_mineral 'Vesuvianite' loop_ _publ_author_name 'Fitzgerald S' 'Leavens P B' 'Rheingold A L' 'Nelen J A' _journal_name_full 'American Mineralogist' _journal_volume 72 _journal_year 1987 _journal_page_first 625 _journal_page_last 628 _publ_section_title ; Crystal structure of a REE-bearing vesuvianite from San Benito County, California ; _database_code_amcsd 0001092 _chemical_formula_sum 'Si9 Ca7.9 Ce1.86 Mg2 Fe3 Al2 O39 H' _cell_length_a 15.799 _cell_length_b 15.799 _cell_length_c 11.917 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2974.583 _exptl_crystal_density_diffrn 3.852 _symmetry_space_group_name_H-M 'P 4/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+y,-x,-z' '1/2-y,x,z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '-y,1/2+x,-z' 'y,1/2-x,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 Si1a -0.25000 0.25000 0.50000 1.00000 0.00800 Si1b -0.25000 0.25000 0.00000 1.00000 0.01000 Si2a -0.04040 0.31870 0.12790 1.00000 0.01000 Si2b -0.04080 0.18120 0.37260 1.00000 0.01200 Si3a 0.08480 0.15070 0.63750 1.00000 0.01000 Si3b 0.08510 0.34890 -0.13710 1.00000 0.01000 Ca1a -0.25000 0.25000 0.24960 1.00000 0.01400 Ca2a 0.18930 -0.04770 0.62190 1.00000 0.01200 Ca2b -0.04740 0.18930 -0.12200 1.00000 0.01300 Ca3a 0.17840 0.39850 0.10940 0.64000 0.01400 Ce3a 0.17840 0.39850 0.10940 0.42000 0.01200 Ca3b 0.32190 0.39880 -0.60870 0.31000 0.01400 Ce3b 0.32190 0.39880 -0.60870 0.51000 0.01300 Cac1 0.25000 0.25000 -0.35300 1.00000 0.03300 Cac2 0.25000 0.25000 -0.14530 1.00000 0.01500 Mg1a 0.00020 -0.11080 0.11970 0.50000 0.01400 Fe1a 0.00020 -0.11080 0.11970 0.50000 0.00500 Mg1b -0.12040 0.11140 0.62660 0.50000 0.01400 Fe1b -0.12040 0.11140 0.62660 0.50000 0.00700 Ala1 0.00000 0.00000 0.50000 1.00000 0.01800 Ala2 0.00000 0.50000 0.00000 1.00000 0.02300 Feb1 0.25000 0.25000 -0.05110 1.00000 0.01900 Feb2 0.25000 0.25000 -0.45740 1.00000 0.02200 O1a -0.22450 0.17390 0.08520 1.00000 0.01200 O1b -0.27860 0.17310 0.41430 1.00000 0.01500 O2a -0.11710 0.16260 0.28210 1.00000 0.01400 O2b -0.11690 0.33720 0.21830 1.00000 0.01400 O3a -0.04480 0.22440 0.07100 1.00000 0.01300 O3b -0.04690 0.27670 0.42640 1.00000 0.01200 O4a -0.05940 0.10450 0.46900 1.00000 0.01200 O4b -0.05920 0.39250 0.03300 1.00000 0.01200 O5a -0.00870 0.32720 -0.18050 1.00000 0.01400 O5b -0.01030 0.17230 0.67970 1.00000 0.01400 O6a 0.12090 0.27550 -0.05840 1.00000 0.02000 O6b 0.12250 0.22240 0.55340 1.00000 0.01700 O7a 0.05540 0.17570 0.32270 1.00000 0.01600 O7b 0.05730 0.32420 0.17770 1.00000 0.01500 O8a 0.09370 0.43900 -0.07330 1.00000 0.01400 O8b 0.09530 0.05940 0.57300 1.00000 0.01300 O9a 0.14740 0.14750 0.75000 1.00000 0.01400 O-H10a 0.25000 0.25000 0.13970 1.00000 0.03700 O-H10b -0.25000 -0.25000 -0.36030 1.00000 0.03600 O11a -0.00190 0.06300 0.13660 1.00000 0.01600 O11b -0.06250 0.00110 0.63520 1.00000 0.01500 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 Si1a 0.00800 0.00800 0.00400 0.00000 0.00000 0.00000 Si1b 0.00800 0.00800 0.01500 0.00000 0.00000 0.00000 Si2a 0.01400 0.00900 0.00800 0.00000 0.00100 -0.00100 Si2b 0.01100 0.01100 0.01500 0.00000 -0.00200 -0.00100 Si3a 0.01200 0.00800 0.01100 0.00000 -0.00100 0.00000 Si3b 0.01100 0.01000 0.00800 0.00000 0.00000 -0.00200 Ca1a 0.02100 0.01300 0.01000 0.00000 0.00000 0.00000 Ca2a 0.01100 0.01300 0.01400 0.00000 -0.00100 0.00000 Ca2b 0.01400 0.01100 0.01300 0.00100 0.00000 0.00200 Ce3a 0.00900 0.01200 0.01600 0.00300 0.00000 0.00500 Ce3b 0.01000 0.01400 0.01600 -0.00200 0.00000 0.00500 Cac1 0.03800 0.03800 0.02100 0.00000 0.00000 0.00000 Cac2 0.01500 0.01500 0.01700 0.00000 0.00000 0.00000 Fe1a 0.00900 0.00200 0.00300 -0.00200 0.00200 0.00200 Fe1b 0.00800 0.00700 0.00800 -0.00300 -0.00100 -0.00500 Ala1 0.01900 0.01700 0.01900 -0.00100 -0.00100 0.00000 Ala2 0.01800 0.01800 0.03200 0.00000 0.00400 -0.00100 Feb1 0.01200 0.01200 0.03300 0.00000 0.00000 0.00000 Feb2 0.01800 0.01800 0.03000 0.00000 0.00000 0.00000 O1a 0.01600 0.01000 0.00900 0.00400 -0.00100 -0.00300 O1b 0.02100 0.00900 0.01400 0.00500 0.00200 0.00000 O2a 0.01800 0.00800 0.01700 0.00000 -0.00400 0.00200 O2b 0.01200 0.01300 0.01600 -0.00200 0.00100 -0.00300 O3a 0.01300 0.01100 0.01500 -0.00700 -0.00100 0.00400 O3b 0.01200 0.01200 0.01200 0.00200 0.00300 0.00300 O4a 0.01300 0.01400 0.00800 0.00000 -0.00200 0.00400 O4b 0.01700 0.00800 0.01100 0.00300 -0.00200 0.00100 O5a 0.01100 0.01800 0.01300 -0.00600 -0.00100 -0.00600 O5b 0.01600 0.01300 0.01400 -0.00100 -0.00400 0.00200 O6a 0.02500 0.01900 0.01700 0.01000 0.00000 0.00300 O6b 0.01500 0.02200 0.01500 -0.00700 -0.00300 0.00200 O7a 0.01000 0.01500 0.02200 -0.00200 -0.00100 0.00100 O7b 0.01600 0.01600 0.01300 -0.00200 -0.00300 -0.00100 O8a 0.01400 0.01700 0.01200 0.00000 0.00600 0.00100 O8b 0.01800 0.00400 0.01600 -0.00400 0.00200 0.00100 O9a 0.01600 0.01300 0.01200 -0.00200 0.00000 -0.00200 O-H10a 0.02700 0.02700 0.05700 0.00000 0.00000 0.00000 O-H10b 0.02200 0.02200 0.06200 0.00000 0.00000 0.00000 O11a 0.01500 0.01500 0.02000 0.00200 -0.00200 -0.00300 O11b 0.01300 0.01800 0.01300 0.00200 0.00000 0.00200