data_global _chemical_name_mineral 'Malayaite' loop_ _publ_author_name 'Higgins J B' 'Ribbe P H' _journal_name_full 'American Mineralogist' _journal_volume 62 _journal_year 1977 _journal_page_first 801 _journal_page_last 806 _publ_section_title ; The structure of malayaite, CaSnOSiO4, a tin analog of titanite ; _database_code_amcsd 0000586 _chemical_compound_source 'Red-a-Ven mine, Meldon, Devonshire, England' _chemical_formula_sum 'Ca (Sn.95 Ti.05) Si O5' _cell_length_a 7.149 _cell_length_b 8.906 _cell_length_c 6.667 _cell_angle_alpha 90 _cell_angle_beta 113.3 _cell_angle_gamma 90 _cell_volume 389.863 _exptl_crystal_density_diffrn 4.486 _symmetry_space_group_name_H-M 'A 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,1/2-y,z' '1/2+x,-y,1/2+z' '1/2-x,y,1/2-z' '1/2-x,1/2+y,-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 Ca 0.25000 0.91170 0.75000 1.00000 Sn 0.50000 0.75000 0.25000 0.95000 Ti 0.50000 0.75000 0.25000 0.05000 Si 0.75000 0.93350 0.75000 1.00000 O1 0.75000 0.83670 0.25000 1.00000 O2 0.91250 0.81710 0.92550 1.00000 O3 0.37240 0.96140 0.14140 1.00000 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 Ca 0.02970 0.00321 0.00836 0.00000 -0.00306 0.00000 Sn 0.00459 0.00563 0.00703 -0.00059 0.00163 -0.00028 Ti 0.00459 0.00563 0.00703 -0.00059 0.00163 -0.00028 Si 0.00699 0.00080 0.00551 0.00000 0.00204 0.00000 O1 0.00612 0.00362 0.01425 0.00000 0.00509 0.00000 O2 0.00743 0.00964 0.00722 0.00207 0.00143 0.00111 O3 0.00852 0.00723 0.00874 0.00296 0.00530 -0.00055