data_global _chemical_name_mineral 'Vaterite' loop_ _publ_author_name 'Demichelis R' 'Raiteri P' 'Gale J D' 'Dovesi R' _journal_name_full 'CrystEngComm' _journal_volume 14 _journal_year 2012 _journal_page_first 44 _journal_page_last 47 _publ_section_title ; A new structural model for disorder in vaterite from first-principles calculations ; _database_code_amcsd 0019872 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 4.3668 _cell_length_b 6.5831 _cell_length_c 8.4282 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 242.286 _exptl_crystal_density_diffrn 2.744 _symmetry_space_group_name_H-M 'P 21 21 21' 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' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.28955 0.98906 0.51457 C 0.22679 0.63243 0.24756 O1 0.98002 0.53149 0.22359 O2 0.31307 0.66026 0.39468 O3 0.11592 0.29549 0.63138