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 0019870 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 7.1239 _cell_length_b 7.1239 _cell_length_c 25.3203 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1112.846 _exptl_crystal_density_diffrn 2.688 _symmetry_space_group_name_H-M 'P 32 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,2/3+z' '-x,-x+y,2/3-z' '-x+y,-x,1/3+z' 'x-y,-y,1/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.98731 0.00884 0.25020 Ca2 0.66938 0.29692 0.25375 Ca3 0.30357 0.63281 0.24648 C1 0.03394 0.36633 0.16169 C2 0.94957 0.62773 0.66089 C3 0.00000 0.30149 0.83333 C4 0.00000 0.69852 0.33333 O5 0.00000 0.11971 0.83333 O6 0.00000 0.87944 0.33333 O7 0.98084 0.37860 0.78859 O8 0.99342 0.60886 0.28838 O9 0.92793 0.26758 0.12000 O10 0.99651 0.67669 0.61111 O11 0.21701 0.54412 0.15803 O12 0.77434 0.44983 0.67169 O13 0.96475 0.29501 0.20912 O14 0.07260 0.75107 0.69768