data_global _chemical_name_mineral 'Strontianite' loop_ _publ_author_name 'Ye Y' 'Smyth J R' 'Boni P' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 707 _journal_page_last 712 _publ_section_title ; Crystal structure and thermal expansion of aragonite-group carbonates by single-crystal X-ray diffraction Note: T = 300 K ; _database_code_amcsd 0018858 _chemical_compound_source 'Dreisteinfurt, Westphalia, Germany' _chemical_formula_sum '(Sr.853 Ca.147) C O3' _cell_length_a 5.0914 _cell_length_b 8.3519 _cell_length_c 5.9901 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 254.716 _exptl_crystal_density_diffrn 3.667 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+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 Sr 0.25000 0.41598 0.75730 0.85300 0.01630 Ca 0.25000 0.41598 0.75730 0.14700 0.01630 C 0.25000 0.75740 -0.08600 1.00000 0.01500 O1 0.25000 0.91240 -0.09200 1.00000 0.01400 O2 0.46860 0.68040 -0.08540 1.00000 0.01310 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 Sr 0.01750 0.01760 0.01400 0.00000 0.00000 0.00010 Ca 0.01750 0.01760 0.01400 0.00000 0.00000 0.00010 C 0.02600 0.02000 0.00000 0.00000 0.00000 -0.00300 O1 0.01100 0.01600 0.01400 0.00000 0.00000 -0.00700 O2 0.01200 0.01500 0.01200 0.00000 -0.00200 -0.00300