data_global _chemical_name_mineral 'Vaterite' loop_ _publ_author_name 'Le Bail A' 'Ouhenia S' 'Chateigner D' _journal_name_full 'Powder Diffraction' _journal_volume 26 _journal_year 2011 _journal_page_first 16 _journal_page_last 21 _publ_section_title ; Microtwinning hypothesis for a more ordered vaterite model Note: Meyer (1959) model, not preferred ; _database_code_amcsd 0019140 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca C O3' _cell_length_a 4.1291 _cell_length_b 7.1581 _cell_length_c 8.4764 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 250.533 _exptl_crystal_density_diffrn 2.654 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.00000 0.00000 0.00000 0.02128 C 0.07940 0.64600 0.25000 0.05446 O1 0.37220 0.58900 0.25000 0.05446 O2 -0.05520 0.66780 0.12190 0.05446