data_global _chemical_name_mineral 'Davisite' loop_ _publ_author_name 'Ohashi H' 'Ii N' _journal_name_full 'Journal of the Japanese Association of Mineralogists, Petrologists and Economic Geologists' _journal_volume 73 _journal_year 1978 _journal_page_first 267 _journal_page_last 273 _publ_section_title ; Structure of calcium scandium aluminum silicate (CaScAlSiO6)-pyroxene, ; _database_code_amcsd 0014124 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Sc Ca (Al Si) O6' _cell_length_a 9.884 _cell_length_b 8.988 _cell_length_c 5.446 _cell_angle_alpha 90 _cell_angle_beta 105.86 _cell_angle_gamma 90 _cell_volume 465.391 _exptl_crystal_density_diffrn 3.370 _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 ScM1 0.00000 0.90431 0.25000 1.00000 0.00565 CaM2 0.00000 0.31236 0.25000 1.00000 0.00923 AlT 0.29057 0.09199 0.23218 0.50000 0.00479 SiT 0.29057 0.09199 0.23218 0.50000 0.00479 O1 0.11283 0.08975 0.13842 1.00000 0.00803 O2 0.36548 0.25503 0.33043 1.00000 0.00957 O3 0.35306 0.02108 0.99366 1.00000 0.00954 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 ScM1 0.00614 0.00528 0.00517 0.00000 0.00088 0.00000 CaM2 0.01218 0.00720 0.00644 0.00000 -0.00063 0.00000 AlT 0.00476 0.00503 0.00428 -0.00048 0.00071 -0.00021 SiT 0.00476 0.00503 0.00428 -0.00048 0.00071 -0.00021 O1 0.00962 0.00765 0.00672 0.00104 0.00204 0.00036 O2 0.01104 0.00872 0.00918 0.00212 0.00305 -0.00055 O3 0.00829 0.01072 0.00977 -0.00342 0.00280 0.00002