data_global _amcsd_formula_title 'MnSi2O5' loop_ _publ_author_name 'Arlt T' 'Armbruster T' 'Ulmer P' 'Peters T' _journal_name_full 'American Mineralogist' _journal_volume 83 _journal_year 1998 _journal_page_first 657 _journal_page_last 660 _publ_section_title ; MnSi2O5 with the titanite structure: A new high-pressure phase in the MnO-SiO2 binary ; _database_code_amcsd 0002012 _chemical_formula_sum 'Mn Si2 O5' _cell_length_a 6.332 _cell_length_b 8.161 _cell_length_c 6.583 _cell_angle_alpha 90 _cell_angle_beta 114.459 _cell_angle_gamma 90 _cell_volume 309.651 _exptl_crystal_density_diffrn 4.099 _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 Mn 0.00000 0.32050 0.25000 Si(M) 0.00000 0.00000 0.00000 Si(T) 0.00000 0.32340 0.75000 O1 0.00000 0.06490 0.25000 O2 -0.19790 0.55180 0.09130 O3 0.09190 0.20760 0.60180 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 Mn 0.01110 0.00580 0.01070 0.00000 0.00400 0.00000 Si(M) 0.00620 0.00540 0.00580 0.00030 0.00280 -0.00010 Si(T) 0.00580 0.00490 0.00580 0.00000 0.00240 0.00000 O1 0.00700 0.00700 0.00400 0.00000 0.00100 0.00000 O2 0.00740 0.00950 0.01030 -0.00130 0.00350 -0.00310 O3 0.01000 0.00530 0.00900 -0.00100 0.00570 -0.00090