data_global _chemical_name_mineral 'Uvarovite' loop_ _publ_author_name 'Wildner M' 'Andrut M' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 1231 _journal_page_last 1251 _publ_section_title ; The crystal chemistry of birefringent natural uvarovites: Part II. Single-crystal X-ray structures Sample: Sar-k12 ; _database_code_amcsd 0002723 _chemical_formula_sum 'Ca3 (Cr1.462 Al.538) Si3 O12' _cell_length_a 11.965 _cell_length_b 11.965 _cell_length_c 11.965 _cell_angle_alpha 90 _cell_angle_beta 90.14 _cell_angle_gamma 90.01 _cell_volume 1712.919 _exptl_crystal_density_diffrn 3.777 _symmetry_space_group_name_H-M 'I -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 Ca1 0.12500 -0.00015 0.25003 1.00000 0.00560 Ca2 0.37504 -0.00012 0.75000 1.00000 0.00560 Ca3 0.24999 0.12501 0.00000 1.00000 0.00560 Ca4 0.74998 0.37501 -0.00003 1.00000 0.00560 Ca5 0.00003 0.25016 0.12503 1.00000 0.00560 Ca6 -0.00001 0.75019 0.37484 1.00000 0.00560 Cr1 0.00000 0.00000 0.00000 0.86100 0.00380 Al1 0.00000 0.00000 0.00000 0.13900 0.00380 Cr2 0.50000 0.00000 0.50000 0.52400 0.00390 Al2 0.50000 0.00000 0.50000 0.47600 0.00390 Cr3 0.00000 0.50000 0.50000 0.91000 0.00400 Al3 0.00000 0.50000 0.50000 0.09000 0.00400 Cr4 0.50000 0.50000 0.00000 0.57200 0.00400 Al4 0.50000 0.50000 0.00000 0.42800 0.00400 Cr5 0.75000 0.25000 0.25000 0.64400 0.00390 Al5 0.75000 0.25000 0.25000 0.35600 0.00390 Cr6 0.75000 0.75000 0.75000 0.92900 0.00380 Al6 0.75000 0.75000 0.75000 0.07100 0.00380 Cr7 0.25000 0.25000 0.75000 0.86600 0.00390 Al7 0.25000 0.25000 0.75000 0.13400 0.00390 Cr8 0.25000 0.75000 0.25000 0.54300 0.00400 Al8 0.25000 0.75000 0.25000 0.45700 0.00400 Si1 0.37495 -0.00071 0.25061 1.00000 0.00410 Si2 0.12497 -0.00041 0.74957 1.00000 0.00410 Si3 0.24989 0.37564 -0.00012 1.00000 0.00470 Si4 0.75012 0.12560 -0.00021 1.00000 0.00470 Si5 -0.00044 0.24941 0.37512 1.00000 0.00410 Si6 0.00055 0.74938 0.12496 1.00000 0.00440 O1 0.03881 0.04655 0.65278 1.00000 0.00540 O2 0.46096 -0.04767 0.15413 1.00000 0.00510 O3 -0.03881 0.54625 -0.15262 1.00000 0.00550 O4 0.53912 0.45266 -0.65393 1.00000 0.00530 O5 0.65383 0.03933 0.04743 1.00000 0.00560 O6 0.15274 0.46185 -0.04671 1.00000 0.00550 O7 -0.15286 -0.03829 0.54666 1.00000 0.00550 O8 -0.65373 0.53922 0.45255 1.00000 0.00550 O9 0.04682 0.65255 0.03857 1.00000 0.00550 O10 -0.04686 0.15266 0.46143 1.00000 0.00540 O11 0.54718 -0.15407 -0.03896 1.00000 0.00530 O12 0.45301 -0.65406 0.53900 1.00000 0.00550 O13 0.79663 0.28823 -0.40270 1.00000 0.00550 O14 0.70279 0.71067 0.09642 1.00000 0.00540 O15 0.29759 0.21072 0.40398 1.00000 0.00540 O16 0.20298 0.78818 0.90310 1.00000 0.00560 O17 0.78908 0.90396 0.20299 1.00000 0.00530 O18 0.21081 0.40426 0.29702 1.00000 0.00540 O19 0.71129 0.09750 0.70299 1.00000 0.00540 O20 0.28886 -0.40303 0.79688 1.00000 0.00530 O21 0.40410 0.29770 0.21084 1.00000 0.00510 O22 0.90263 0.20371 0.78876 1.00000 0.00570 O23 -0.40396 0.79750 0.28903 1.00000 0.00530 O24 0.09705 0.70338 0.71098 1.00000 0.00540 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 Ca1 0.00410 0.00630 0.00630 0.00000 -0.00010 0.00090 Ca2 0.00410 0.00640 0.00630 0.00000 -0.00020 -0.00110 Ca3 0.00650 0.00400 0.00640 -0.00010 0.00090 0.00000 Ca4 0.00650 0.00390 0.00650 -0.00010 -0.00130 0.00000 Ca5 0.00640 0.00630 0.00400 0.00100 0.00000 0.00000 Ca6 0.00650 0.00630 0.00410 -0.00110 -0.00020 0.00000 Cr1 0.00400 0.00360 0.00370 0.00000 0.00000 -0.00010 Al1 0.00400 0.00360 0.00370 0.00000 0.00000 -0.00010 Cr2 0.00400 0.00360 0.00390 -0.00010 -0.00020 0.00010 Al2 0.00400 0.00360 0.00390 -0.00010 -0.00020 0.00010 Cr3 0.00420 0.00380 0.00390 0.00000 -0.00010 0.00000 Al3 0.00420 0.00380 0.00390 0.00000 -0.00010 0.00000 Cr4 0.00420 0.00390 0.00380 0.00010 -0.00030 0.00010 Al4 0.00420 0.00390 0.00380 0.00010 -0.00030 0.00010 Cr5 0.00410 0.00370 0.00410 0.00000 -0.00030 0.00010 Al5 0.00410 0.00370 0.00410 0.00000 -0.00030 0.00010 Cr6 0.00390 0.00370 0.00390 0.00000 -0.00020 0.00000 Al6 0.00390 0.00370 0.00390 0.00000 -0.00020 0.00000 Cr7 0.00410 0.00380 0.00390 -0.00010 -0.00020 0.00000 Al7 0.00410 0.00380 0.00390 -0.00010 -0.00020 0.00000 Cr8 0.00420 0.00370 0.00410 -0.00020 -0.00030 -0.00010 Al8 0.00420 0.00370 0.00410 -0.00020 -0.00030 -0.00010 Si1 0.00400 0.00410 0.00420 0.00000 -0.00020 0.00000 Si2 0.00400 0.00410 0.00420 -0.00020 -0.00010 0.00000 Si3 0.00520 0.00410 0.00480 -0.00010 -0.00030 0.00010 Si4 0.00470 0.00410 0.00520 -0.00020 -0.00030 0.00000 Si5 0.00430 0.00420 0.00390 -0.00010 -0.00010 -0.00010 Si6 0.00480 0.00450 0.00410 0.00000 -0.00020 0.00020 O1 0.00530 0.00620 0.00460 0.00030 -0.00060 0.00040 O2 0.00570 0.00550 0.00420 0.00040 0.00070 -0.00020 O3 0.00550 0.00640 0.00450 -0.00030 -0.00040 -0.00090 O4 0.00510 0.00630 0.00450 -0.00020 0.00050 0.00010 O5 0.00490 0.00610 0.00590 -0.00010 0.00010 -0.00060 O6 0.00480 0.00580 0.00600 0.00010 -0.00030 0.00020 O7 0.00460 0.00580 0.00610 0.00020 -0.00030 -0.00030 O8 0.00500 0.00580 0.00570 0.00000 0.00000 0.00010 O9 0.00580 0.00510 0.00550 0.00030 0.00030 -0.00010 O10 0.00590 0.00530 0.00500 -0.00060 0.00040 0.00020 O11 0.00600 0.00490 0.00490 -0.00050 0.00000 -0.00050 O12 0.00600 0.00470 0.00580 0.00030 -0.00010 0.00000 O13 0.00650 0.00500 0.00500 0.00030 -0.00010 -0.00030 O14 0.00590 0.00580 0.00450 -0.00030 0.00000 0.00010 O15 0.00580 0.00610 0.00420 0.00030 0.00010 -0.00010 O16 0.00630 0.00580 0.00470 -0.00010 -0.00020 0.00010 O17 0.00540 0.00440 0.00600 -0.00030 -0.00010 -0.00060 O18 0.00520 0.00500 0.00580 0.00030 -0.00050 0.00040 O19 0.00530 0.00510 0.00600 -0.00030 0.00020 0.00040 O20 0.00540 0.00460 0.00580 0.00020 0.00010 -0.00030 O21 0.00420 0.00610 0.00500 0.00040 0.00030 -0.00050 O22 0.00510 0.00610 0.00590 -0.00090 0.00010 -0.00040 O23 0.00440 0.00600 0.00540 -0.00040 0.00030 -0.00010 O24 0.00480 0.00640 0.00500 0.00060 -0.00010 0.00020