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 = 200 C ; _database_code_amcsd 0006698 _chemical_formula_sum 'Mg1.109 Mn.821 Ca.07 Si2 O6' _cell_length_a 9.758 _cell_length_b 8.897 _cell_length_c 5.283 _cell_angle_alpha 90 _cell_angle_beta 108.74 _cell_angle_gamma 90 _cell_volume 434.339 _exptl_crystal_density_diffrn 3.472 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 MgM1 0.25060 0.65390 0.23670 0.96900 0.00608 MnM1 0.25060 0.65390 0.23670 0.03100 0.00608 CaM2 0.25310 0.02387 0.23530 0.07000 0.01203 MnM2 0.25310 0.02387 0.23530 0.79000 0.01203 MgM2 0.25310 0.02387 0.23530 0.14000 0.01203 SiA 0.04200 0.34100 0.26930 1.00000 0.00709 SiB 0.54620 0.83910 0.24260 1.00000 0.00735 O1A 0.86700 0.33760 0.16290 1.00000 0.00874 O1B 0.37120 0.83770 0.13700 1.00000 0.00912 O2A 0.11820 0.50210 0.32650 1.00000 0.01127 O2B 0.62390 0.99420 0.35710 1.00000 0.01431 O3A 0.10430 0.25860 0.56610 1.00000 0.01254 O3B 0.60460 0.71990 0.49840 1.00000 0.01305 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 0.00630 0.00640 0.00570 0.00100 0.00190 0.00060 MnM1 0.00630 0.00640 0.00570 0.00100 0.00190 0.00060 CaM2 0.01280 0.01260 0.00930 0.00170 0.00140 0.00100 MnM2 0.01280 0.01260 0.00930 0.00170 0.00140 0.00100 MgM2 0.01280 0.01260 0.00930 0.00170 0.00140 0.00100 SiA 0.00590 0.00730 0.00800 -0.00050 0.00230 -0.00070 SiB 0.00700 0.00780 0.00790 -0.00120 0.00310 -0.00090 O1A 0.00600 0.01200 0.00900 0.00000 0.00300 0.00000 O1B 0.00500 0.01100 0.01000 -0.00100 0.00200 0.00000 O2A 0.01200 0.00800 0.01400 -0.00400 0.00500 -0.00200 O2B 0.01500 0.01300 0.01500 0.00400 0.00400 0.01000 O3A 0.00700 0.01500 0.01500 0.00400 0.00400 0.01000 O3B 0.01100 0.01800 0.01200 0.00000 0.00600 0.00600