data_global _chemical_name_mineral 'Krotite' loop_ _publ_author_name 'Ma C' 'Kampf A R' 'Connolly H C' 'Beckett J R' 'Rossman G R' 'Sweeney Smith S A' 'Schrader D L' _journal_name_full 'American Mineralogist' _journal_volume 96 _journal_year 2011 _journal_page_first 709 _journal_page_last 715 _publ_section_title ; Krotite, CaAl2O4, a new refractory mineral from the NWA 1934 meteorite ; _database_code_amcsd 0020662 _chemical_compound_source 'NWA 1934 CV3 carbonaceous chondrite' _chemical_formula_sum 'Ca Al2 O4' _cell_length_a 8.6996 _cell_length_b 8.0994 _cell_length_c 15.2170 _cell_angle_alpha 90 _cell_angle_beta 90.188 _cell_angle_gamma 90 _cell_volume 1072.208 _exptl_crystal_density_diffrn 2.937 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.23931 0.03429 0.08926 0.01258 Ca2 0.26876 0.47015 0.07086 0.01383 Ca3 0.73966 0.52887 0.24701 0.01803 Al1 0.42372 0.32738 0.23832 0.01130 Al2 0.41960 0.72376 0.23313 0.01120 Al3 0.59857 0.82885 0.07786 0.01120 Al4 0.61194 0.21941 0.08071 0.01120 Al5 0.93519 0.72697 0.09133 0.01110 Al6 0.93934 0.33446 0.09220 0.01120 O1 0.07640 0.23980 0.02364 0.01460 O2 0.01580 0.53230 0.11035 0.01530 O3 0.05410 0.86430 0.14910 0.01510 O4 0.24780 0.24510 0.20288 0.01480 O5 0.43600 0.25900 0.02679 0.01470 O6 0.43150 0.85320 0.14078 0.01470 O7 0.43440 0.52420 0.18865 0.01620 O8 0.58430 0.22630 0.19545 0.01520 O9 0.67820 0.02260 0.05493 0.01650 O10 0.75550 0.35620 0.04659 0.01550 O11 0.74690 0.72580 0.13366 0.01650 O12 0.92090 0.24540 0.19657 0.01580 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 0.01300 0.01290 0.01190 0.00140 0.00220 0.00090 Ca2 0.01270 0.01460 0.01410 0.00170 -0.00030 0.00060 Ca3 0.01660 0.01760 0.01980 -0.00030 -0.00070 0.00040 Al1 0.01100 0.01220 0.01080 -0.00010 0.00100 -0.00050 Al2 0.01020 0.01290 0.01050 0.00000 0.00110 0.00080 Al3 0.01020 0.01270 0.01070 0.00070 0.00050 -0.00020 Al4 0.01070 0.01260 0.01050 -0.00050 0.00070 -0.00010 Al5 0.01040 0.01270 0.01010 -0.00050 0.00050 0.00030 Al6 0.01030 0.01240 0.01100 0.00080 0.00080 0.00020 O1 0.01470 0.01440 0.01470 0.00040 0.00070 0.00110 O2 0.01470 0.01460 0.01660 0.00080 -0.00260 -0.00070 O3 0.01840 0.01430 0.01270 -0.00340 0.00030 0.00070 O4 0.01300 0.01840 0.01310 -0.00120 0.00150 -0.00340 O5 0.01310 0.01720 0.01390 0.00190 0.00030 -0.00070 O6 0.01290 0.01590 0.01540 0.00330 0.00380 0.00310 O7 0.02050 0.01550 0.01260 -0.00100 0.00040 0.00080 O8 0.01310 0.01920 0.01320 0.00370 0.00030 0.00060 O9 0.01530 0.01630 0.01790 0.00020 0.00430 0.00030 O10 0.01470 0.01550 0.01640 -0.00040 -0.00090 0.00230 O11 0.01420 0.02090 0.01450 0.00160 0.00120 0.00410 O12 0.01260 0.02100 0.01380 -0.00260 0.00120 0.00130