data_global _chemical_name_mineral 'Shulamitite' loop_ _publ_author_name 'Sharygin V V' 'Lazic B' 'Armbruster T M' 'Murashko M N' 'Wirth R' 'Galuskina I O' 'Galuskin E V' 'Vapnik Y' 'Britvin S N' 'Logvinova A M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 25 _journal_year 2013 _journal_page_first 97 _journal_page_last 111 _publ_section_title ; Shulamitite Ca3TiFe3+AlO8 - a new perovskite-related mineral from Hatrurim Basin, Israel ; _database_code_amcsd 0019802 _chemical_compound_source 'Hatrurim Basin, Israel' _chemical_formula_sum 'Ca3 (Ti Fe1.176 Al.824) O8' _cell_length_a 5.4200 _cell_length_b 11.064 _cell_length_c 5.5383 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 332.115 _exptl_crystal_density_diffrn 3.840 _symmetry_space_group_name_H-M 'P m m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,z' '-x,y,-z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,y,-z' '1/2-x,-y,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 -0.25000 0.31440 0.27827 1.00000 0.01260 Ca2 0.25000 0.00000 -0.26630 1.00000 0.01390 Ti 0.25000 0.17018 0.23942 0.50000 0.00620 Fe 0.25000 0.17018 0.23942 0.40000 0.00620 Al 0.25000 0.17018 0.23942 0.10000 0.00620 Al2 0.19980 0.50000 0.17940 0.31200 0.00640 Fe2 0.19980 0.50000 0.17940 0.18800 0.00640 O1 0.25000 0.35990 0.32140 1.00000 0.01830 O2 0.13620 0.50000 -0.11100 0.50000 0.01480 O3 0.00000 0.15210 0.50000 1.00000 0.01180 O4 0.25000 0.00000 0.17220 1.00000 0.01300 O5 0.00000 0.20230 0.00000 1.00000 0.01430 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 0.02020 0.00880 0.00880 0.00000 0.00000 -0.00020 Ca2 0.01640 0.01190 0.01330 0.00000 0.00000 0.00000 Ti 0.00430 0.00860 0.00560 0.00000 0.00000 0.00060 Fe 0.00430 0.00860 0.00560 0.00000 0.00000 0.00060 Al 0.00430 0.00860 0.00560 0.00000 0.00000 0.00060 Al2 0.00730 0.00410 0.00780 0.00000 -0.00120 0.00000 Fe2 0.00730 0.00410 0.00780 0.00000 -0.00120 0.00000 O1 0.03260 0.01160 0.01080 0.00000 0.00000 0.00170 O2 0.01900 0.01200 0.01300 0.00000 -0.00400 0.00000 O3 0.01120 0.01070 0.01340 0.00000 0.00350 0.00000 O4 0.01900 0.01000 0.00970 0.00000 0.00000 0.00000 O5 0.01380 0.01550 0.01370 0.00000 -0.00240 0.00000