data_global _chemical_name_mineral 'Krotite' loop_ _publ_author_name 'Kahlenberg V' _journal_name_full 'European Journal of Mineralogy' _journal_volume 13 _journal_year 2001 _journal_page_first 403 _journal_page_last 410 _publ_section_title ; On the Al/Fe substitution in iron doped monocalcium aluminate - the crystal structure of CaAl1.8Fe0.2O4 ; _database_code_amcsd 0006865 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca (Al1.817 Fe.183) O4' _cell_length_a 8.758 _cell_length_b 8.112 _cell_length_c 15.311 _cell_angle_alpha 90 _cell_angle_beta 90.21 _cell_angle_gamma 90 _cell_volume 1087.761 _exptl_crystal_density_diffrn 2.992 _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_occupancy _atom_site_U_iso_or_equiv Ca1 0.24010 0.03520 0.08910 1.00000 0.01130 Ca2 0.26810 0.46970 0.07160 1.00000 0.01370 Ca3 0.73960 0.52820 0.24700 1.00000 0.01870 AlT1 0.42360 0.32700 0.23840 0.92600 0.00780 FeT1 0.42360 0.32700 0.23840 0.07400 0.00780 AlT2 0.41970 0.72610 0.23320 0.90400 0.00840 FeT2 0.41970 0.72610 0.23320 0.09600 0.00840 AlT3 0.59830 0.82900 0.07810 0.89800 0.00760 FeT3 0.59830 0.82900 0.07810 0.10200 0.00760 AlT4 0.61200 0.22220 0.08090 0.91100 0.00900 FeT4 0.61200 0.22220 0.08090 0.08900 0.00900 AlT5 0.93580 0.72940 0.09150 0.88700 0.00750 FeT5 0.93580 0.72940 0.09150 0.11300 0.00750 AlT6 0.93880 0.33440 0.09220 0.92400 0.00830 FeT6 0.93880 0.33440 0.09220 0.07600 0.00830 O1 0.07750 0.23960 0.02400 1.00000 0.01210 O2 0.01770 0.53120 0.11140 1.00000 0.01690 O3 0.05500 0.86670 0.14870 1.00000 0.01610 O4 0.24760 0.24470 0.20250 1.00000 0.01410 O5 0.43390 0.25880 0.02740 1.00000 0.01390 O6 0.43050 0.85550 0.14060 1.00000 0.01550 O7 0.43410 0.52490 0.18780 1.00000 0.01820 O8 0.58470 0.22700 0.19580 1.00000 0.01680 O9 0.67950 0.02340 0.05420 1.00000 0.01680 O10 0.75520 0.35980 0.04650 1.00000 0.01690 O11 0.74620 0.72760 0.13490 1.00000 0.01580 O12 0.91930 0.24650 0.19720 1.00000 0.01540 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 0.01200 0.00930 0.01280 0.00060 0.00420 0.00150 Ca2 0.01220 0.01340 0.01550 0.00190 -0.00110 0.00120 Ca3 0.01680 0.01830 0.02120 0.00030 0.00030 -0.00100 AlT1 0.00790 0.00880 0.00670 -0.00130 0.00020 -0.00050 FeT1 0.00790 0.00880 0.00670 -0.00130 0.00020 -0.00050 AlT2 0.00680 0.01110 0.00750 0.00060 0.00160 0.00060 FeT2 0.00680 0.01110 0.00750 0.00060 0.00160 0.00060 AlT3 0.00770 0.00800 0.00730 0.00150 0.00130 0.00010 FeT3 0.00770 0.00800 0.00730 0.00150 0.00130 0.00010 AlT4 0.00700 0.01260 0.00770 -0.00080 0.00140 -0.00100 FeT4 0.00700 0.01260 0.00770 -0.00080 0.00140 -0.00100 AlT5 0.00570 0.01070 0.00610 0.00070 0.00090 0.00020 FeT5 0.00570 0.01070 0.00610 0.00070 0.00090 0.00020 AlT6 0.00770 0.00860 0.00880 0.00100 0.00150 0.00060 FeT6 0.00770 0.00860 0.00880 0.00100 0.00150 0.00060 O1 0.01250 0.01310 0.01090 0.00200 0.00420 0.00170 O2 0.01860 0.01410 0.01810 -0.00060 -0.00220 0.00040 O3 0.01760 0.01730 0.01360 -0.00490 0.00080 -0.00010 O4 0.01020 0.01650 0.01560 0.00110 0.00130 -0.00010 O5 0.01260 0.01490 0.01430 0.00280 0.00110 -0.00230 O6 0.01600 0.01650 0.01540 0.00340 0.00330 0.00410 O7 0.02390 0.01590 0.01480 -0.00080 0.00140 -0.00020 O8 0.01340 0.02560 0.01120 0.00580 0.00300 0.00130 O9 0.01500 0.01400 0.02140 0.00080 0.00680 -0.00140 O10 0.01880 0.01260 0.01940 -0.00130 0.00190 0.00300 O11 0.01310 0.02090 0.01360 0.00220 0.00150 0.00300 O12 0.01160 0.02380 0.01080 -0.00040 -0.00100 0.00360