data_global _chemical_name_mineral 'Kirschsteinite' loop_ _publ_author_name 'Folco L' 'Mellini M' _journal_name_full 'European Journal of Mineralogy' _journal_volume 9 _journal_year 1997 _journal_page_first 969 _journal_page_last 973 _publ_section_title ; Crystal chemistry of meteoritic kirschsteinite Sample: KIR2 Note: U(1,1) of O1 altered to reproduce Uiso ; _database_code_amcsd 0006701 _chemical_formula_sum 'Ca (Fe.69 Mg.31) Si O4' _cell_length_a 4.875 _cell_length_b 11.164 _cell_length_c 6.447 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 350.875 _exptl_crystal_density_diffrn 3.374 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-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 CaM2 0.98042 0.27722 0.25000 1.00000 0.00720 FeM1 0.00000 0.00000 0.00000 0.69000 0.00790 MgM1 0.00000 0.00000 0.00000 0.31000 0.00790 Si 0.41545 0.08422 0.25000 1.00000 0.00650 O1 0.74840 0.08030 0.25000 1.00000 0.01030 O2 0.23550 0.45140 0.25000 1.00000 0.00880 O3 0.28070 0.15050 0.04730 1.00000 0.00910 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 CaM2 0.00830 0.00620 0.00720 0.00050 0.00000 0.00000 FeM1 0.00730 0.00870 0.00770 -0.00090 -0.00160 -0.00010 MgM1 0.00730 0.00870 0.00770 -0.00090 -0.00160 -0.00010 Si 0.00560 0.00640 0.00740 0.00020 0.00000 0.00000 O1 0.00530 0.01110 0.01400 -0.00010 0.00000 0.00000 O2 0.00860 0.00590 0.01180 -0.00010 0.00000 0.00000 O3 0.01000 0.00950 0.00780 0.00120 0.00070 0.00180