data_global _chemical_name_mineral 'Aragonite' 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 = 527 K ; _database_code_amcsd 0018856 _chemical_compound_source 'natural, unknown locality' _chemical_formula_sum '(Ca.997 Sr.003) C O3' _cell_length_a 4.9723 _cell_length_b 7.9983 _cell_length_c 5.7931 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 230.391 _exptl_crystal_density_diffrn 2.890 _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 Ca 0.25000 0.41482 0.75940 0.99700 0.02900 Sr 0.25000 0.41482 0.75940 0.00300 0.02900 C 0.25000 0.75880 -0.08190 1.00000 0.02300 O1 0.25000 0.92070 -0.09210 1.00000 0.03500 O2 0.47380 0.68090 -0.08380 1.00000 0.03400 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 0.02900 0.02300 0.03600 0.00000 0.00000 -0.00040 Sr 0.02900 0.02300 0.03600 0.00000 0.00000 -0.00040 C 0.02600 0.03100 0.01300 0.00000 0.00000 -0.00700 O1 0.04200 0.01900 0.04400 0.00000 0.00000 -0.00100 O2 0.01800 0.03700 0.04800 0.00900 0.00100 0.00200