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: Ska-1 ; _database_code_amcsd 0002725 _chemical_formula_sum 'Ca3 (Cr1.061 Al.939) Si3 O12' _cell_length_a 11.925 _cell_length_b 11.926 _cell_length_c 11.926 _cell_angle_alpha 90.04 _cell_angle_beta 90.10 _cell_angle_gamma 90.04 _cell_volume 1696.083 _exptl_crystal_density_diffrn 3.736 _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 0.12514 -0.00024 0.25007 1.00000 0.00560 Ca2 0.37506 -0.00017 0.74998 1.00000 0.00560 Ca3 0.25012 0.12498 0.00000 1.00000 0.00560 Ca4 0.75014 0.37491 -0.00009 1.00000 0.00560 Ca5 -0.00003 0.25016 0.12501 1.00000 0.00560 Ca6 0.00011 0.75006 0.37495 1.00000 0.00560 Cr1 0.00000 0.00000 0.00000 0.74600 0.00410 Al1 0.00000 0.00000 0.00000 0.25400 0.00410 Cr2 0.50000 0.00000 0.50000 0.34700 0.00370 Al2 0.50000 0.00000 0.50000 0.65300 0.00370 Cr3 0.00000 0.50000 0.50000 0.43100 0.00400 Al3 0.00000 0.50000 0.50000 0.56900 0.00400 Cr4 0.50000 0.50000 0.00000 0.52600 0.00370 Al4 0.50000 0.50000 0.00000 0.47400 0.00370 Cr5 0.75000 0.25000 0.25000 0.48300 0.00400 Al5 0.75000 0.25000 0.25000 0.51700 0.00400 Cr6 0.75000 0.75000 0.75000 0.72200 0.00390 Al6 0.75000 0.75000 0.75000 0.27800 0.00390 Cr7 0.25000 0.25000 0.75000 0.70900 0.00400 Al7 0.25000 0.25000 0.75000 0.29100 0.00400 Cr8 0.25000 0.75000 0.25000 0.28000 0.00350 Al8 0.25000 0.75000 0.25000 0.72000 0.00350 Si1 0.37519 -0.00085 0.25005 1.00000 0.00400 Si2 0.12518 -0.00052 0.74975 1.00000 0.00400 Si3 0.24957 0.37549 0.00001 1.00000 0.00400 Si4 0.74930 0.12542 -0.00040 1.00000 0.00400 Si5 -0.00039 0.25029 0.37519 1.00000 0.00400 Si6 0.00086 0.74925 0.12516 1.00000 0.00400 O1 0.03883 0.04655 0.65277 1.00000 0.00560 O2 0.46161 -0.04652 1.15259 1.00000 0.00530 O3 -0.03863 0.54557 -0.15223 1.00000 0.00570 O4 0.53897 0.45257 -0.65358 1.00000 0.00540 O5 0.65230 0.03907 0.04603 1.00000 0.00540 O6 1.15216 0.46157 -0.04633 1.00000 0.00530 O7 -0.15311 -0.03832 0.54684 1.00000 0.00540 O8 -0.65379 0.53901 0.45298 1.00000 0.00550 O9 0.04659 0.65203 0.03842 1.00000 0.00550 O10 -0.04678 1.15310 0.46142 1.00000 0.00550 O11 0.54633 -0.15250 -0.03855 1.00000 0.00540 O12 0.45357 -0.65371 0.53922 1.00000 0.00530 O13 0.79631 0.28818 -0.40198 1.00000 0.00540 O14 0.70326 0.71074 0.09667 1.00000 0.00550 O15 0.29731 0.21101 1.40331 1.00000 0.00550 O16 0.20406 0.78855 0.90276 1.00000 0.00550 O17 0.78871 0.90351 0.20299 1.00000 0.00550 O18 0.21081 1.40372 0.29664 1.00000 0.00530 O19 0.71134 0.09825 0.70410 1.00000 0.00540 O20 0.28853 -0.40247 0.79675 1.00000 0.00540 O21 1.40345 0.29670 0.21078 1.00000 0.00540 O22 0.90179 0.20424 0.78851 1.00000 0.00540 O23 -0.40363 0.79704 0.28885 1.00000 0.00560 O24 0.09746 0.70340 0.71145 1.00000 0.00530 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 0.00400 0.00630 0.00660 0.00010 0.00000 0.00080 Ca2 0.00390 0.00620 0.00660 0.00010 -0.00010 -0.00120 Ca3 0.00620 0.00400 0.00660 0.00000 0.00090 -0.00020 Ca4 0.00620 0.00390 0.00670 0.00000 -0.00100 -0.00010 Ca5 0.00620 0.00630 0.00430 0.00100 0.00010 -0.00020 Ca6 0.00630 0.00640 0.00420 -0.00090 0.00010 -0.00020 Cr1 0.00400 0.00390 0.00420 0.00000 -0.00010 -0.00010 Al1 0.00400 0.00390 0.00420 0.00000 -0.00010 -0.00010 Cr2 0.00350 0.00360 0.00400 -0.00010 0.00010 -0.00020 Al2 0.00350 0.00360 0.00400 -0.00010 0.00010 -0.00020 Cr3 0.00400 0.00380 0.00420 -0.00010 -0.00010 -0.00010 Al3 0.00400 0.00380 0.00420 -0.00010 -0.00010 -0.00010 Cr4 0.00340 0.00350 0.00400 0.00000 0.00000 -0.00020 Al4 0.00340 0.00350 0.00400 0.00000 0.00000 -0.00020 Cr5 0.00390 0.00390 0.00420 0.00010 0.00000 -0.00010 Al5 0.00390 0.00390 0.00420 0.00010 0.00000 -0.00010 Cr6 0.00380 0.00380 0.00410 0.00020 -0.00010 -0.00010 Al6 0.00380 0.00380 0.00410 0.00020 -0.00010 -0.00010 Cr7 0.00390 0.00400 0.00420 0.00010 0.00010 -0.00020 Al7 0.00390 0.00400 0.00420 0.00010 0.00010 -0.00020 Cr8 0.00320 0.00340 0.00390 0.00010 0.00000 -0.00020 Al8 0.00320 0.00340 0.00390 0.00010 0.00000 -0.00020 Si1 0.00360 0.00390 0.00460 0.00010 0.00000 -0.00010 Si2 0.00350 0.00400 0.00440 0.00010 -0.00020 -0.00020 Si3 0.00400 0.00340 0.00450 0.00010 -0.00020 -0.00010 Si4 0.00400 0.00350 0.00450 0.00010 -0.00030 0.00000 Si5 0.00410 0.00420 0.00380 -0.00010 -0.00010 -0.00030 Si6 0.00400 0.00410 0.00390 0.00010 0.00000 -0.00020 O1 0.00540 0.00640 0.00490 0.00070 -0.00040 0.00050 O2 0.00500 0.00600 0.00490 0.00020 0.00050 -0.00060 O3 0.00590 0.00600 0.00520 0.00000 -0.00040 -0.00050 O4 0.00570 0.00600 0.00460 -0.00030 0.00070 0.00040 O5 0.00440 0.00520 0.00660 -0.00040 0.00120 0.00020 O6 0.00460 0.00500 0.00630 0.00040 -0.00030 0.00030 O7 0.00490 0.00540 0.00590 -0.00030 -0.00020 -0.00060 O8 0.00470 0.00550 0.00620 0.00060 0.00070 -0.00070 O9 0.00600 0.00490 0.00550 0.00030 0.00080 -0.00030 O10 0.00630 0.00490 0.00540 -0.00040 0.00060 0.00030 O11 0.00600 0.00480 0.00550 -0.00060 -0.00010 -0.00060 O12 0.00600 0.00450 0.00550 0.00020 -0.00040 0.00020 O13 0.00600 0.00480 0.00540 0.00040 -0.00020 0.00050 O14 0.00620 0.00530 0.00500 0.00010 0.00060 -0.00070 O15 0.00550 0.00590 0.00500 -0.00050 0.00080 0.00000 O16 0.00580 0.00560 0.00520 -0.00050 -0.00010 -0.00050 O17 0.00540 0.00480 0.00640 -0.00040 -0.00030 -0.00070 O18 0.00490 0.00470 0.00640 0.00040 0.00000 0.00040 O19 0.00480 0.00510 0.00610 -0.00050 0.00050 0.00030 O20 0.00500 0.00450 0.00680 0.00030 0.00070 -0.00060 O21 0.00450 0.00620 0.00540 0.00070 0.00070 -0.00040 O22 0.00480 0.00600 0.00530 -0.00040 -0.00040 -0.00060 O23 0.00490 0.00660 0.00530 -0.00050 0.00060 0.00010 O24 0.00460 0.00580 0.00550 0.00100 -0.00020 0.00000