data_global _chemical_name_mineral 'Kanoite' loop_ _publ_author_name 'Arlt T' 'Armbruster T' _journal_name_full 'European Journal of Mineralogy' _journal_volume 9 _journal_year 1997 _journal_page_first 953 _journal_page_last 964 _publ_section_title ; The temperature-dependent P2_1/c - C2/c phase transition in the clinopyroxene kanoite MnMg[Si2O6]: a single-crystal X-ray and optical study T = 270 C ; _database_code_amcsd 0006699 _chemical_formula_sum 'Mg1.123 Mn.807 Ca.07 Si2 O6' _cell_length_a 9.796 _cell_length_b 8.880 _cell_length_c 5.315 _cell_angle_alpha 90 _cell_angle_beta 109.26 _cell_angle_gamma 90 _cell_volume 436.467 _exptl_crystal_density_diffrn 3.448 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 MgM1 0.00000 0.90410 0.25000 0.97900 0.00823 MnM1 0.00000 0.90410 0.25000 0.02100 0.00823 CaM2 0.00000 0.27400 0.25000 0.07000 0.01520 MnM2 0.00000 0.27400 0.25000 0.78600 0.01520 MgM2 0.00000 0.27400 0.25000 0.14400 0.01520 Si 0.29350 0.09050 0.25920 1.00000 0.00899 O1 0.11900 0.08820 0.15100 1.00000 0.01165 O2 0.36990 0.25020 0.34020 1.00000 0.01634 O3 0.35380 0.00600 0.04200 1.00000 0.02077 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 MgM1 0.00840 0.00750 0.00780 0.00000 0.00170 0.00000 MnM1 0.00840 0.00750 0.00780 0.00000 0.00170 0.00000 CaM2 0.01690 0.01440 0.01180 0.00000 0.00130 0.00000 MnM2 0.01690 0.01440 0.01180 0.00000 0.00130 0.00000 MgM2 0.01690 0.01440 0.01180 0.00000 0.00130 0.00000 Si 0.00800 0.00880 0.00990 -0.00100 0.00280 -0.00080 O1 0.00770 0.01300 0.01400 -0.00010 0.00310 -0.00100 O2 0.01700 0.01200 0.02000 -0.00470 0.00680 -0.00310 O3 0.01100 0.03000 0.02000 0.00030 0.00310 -0.01500