data_global _chemical_name_mineral 'Kilchoanite' loop_ _publ_author_name 'Kimata M' _journal_name_full 'Mineralogical Magazine' _journal_volume 53 _journal_year 1989 _journal_page_first 625 _journal_page_last 631 _publ_section_title ; The crystal structure of manganoan kilchoanite, Ca2.33Mn0.67Si2O7: a site preference rule for the substitution of Mn for Ca ; _database_code_amcsd 0014491 _chemical_formula_sum 'Ca2.33 Mn.67 Si2 O7' _cell_length_a 11.356 _cell_length_b 5.007 _cell_length_c 21.8170 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1240.504 _exptl_crystal_density_diffrn 3.195 _symmetry_space_group_name_H-M 'I 2 c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'x,-y,1/2+z' '1/2+x,1/2-y,+z' 'x,y,1/2-z' '1/2+x,1/2+y,-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 0.01730 0.00000 0.00000 1.00000 0.01089 Ca2 0.30950 0.99430 0.25000 1.00000 0.00811 Ca3 0.03378 0.00280 0.17000 0.50800 0.01102 Mn3 0.03378 0.00280 0.17000 0.49200 0.01102 Ca4 0.24432 0.49530 0.10580 0.82200 0.00950 Mn4 0.24432 0.49530 0.10580 0.17800 0.00950 Si1 0.11940 0.42220 0.25000 1.00000 0.00811 Si2 0.43860 0.93840 0.10256 1.00000 0.00823 Si3 0.27280 0.00000 0.00000 1.00000 0.00785 O1 0.18640 0.29100 0.19080 1.00000 0.01077 O2 0.98930 0.28360 0.25000 1.00000 0.01153 O3 0.12030 0.74500 0.25000 1.00000 0.01216 O4 0.37430 0.79530 0.16010 1.00000 0.01229 O5 0.06640 0.70110 0.09560 1.00000 0.01305 O6 0.36380 0.81270 0.04200 1.00000 0.01051 O7 0.43540 0.25910 0.09870 1.00000 0.01153 O8 0.19230 0.18780 0.04050 1.00000 0.01368 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 0.00804 0.01167 0.01326 0.00000 0.00000 0.00111 Ca2 0.00797 0.00880 0.00748 0.00130 0.00000 0.00000 Ca3 0.01424 0.00758 0.01109 -0.00052 -0.00477 -0.00160 Mn3 0.01424 0.00758 0.01109 -0.00052 -0.00477 -0.00160 Ca4 0.00830 0.00940 0.01061 -0.00006 0.00050 -0.00144 Mn4 0.00830 0.00940 0.01061 -0.00006 0.00050 -0.00144 Si1 0.00934 0.00663 0.00844 0.00173 0.00000 0.00000 Si2 0.00934 0.00649 0.00892 0.00075 -0.00005 -0.00066 Si3 0.00764 0.00800 0.00796 0.00000 0.00000 0.00002 O1 0.01359 0.00986 0.00868 0.00351 0.00201 0.00094 O2 0.01026 0.01194 0.01254 0.00109 0.00000 0.00000 O3 0.01470 0.00706 0.01495 0.00086 0.00000 0.00000 O4 0.01254 0.01312 0.01109 0.00173 0.00151 -0.00072 O5 0.00830 0.01304 0.01784 -0.00012 0.00100 0.00255 O6 0.01372 0.00845 0.00940 0.00075 -0.00100 -0.00011 O7 0.01189 0.00729 0.01519 0.00063 -0.00013 -0.00089 O8 0.01019 0.01409 0.01664 0.00158 0.00025 -0.00603