data_global _chemical_name_mineral 'Vaterite' loop_ _publ_author_name 'Demichelis R' 'Raiteri P' 'Gale J D' 'Dovesi R' _journal_name_full 'Crystal Growth & Design' _journal_volume 13 _journal_year 2013 _journal_page_first 2247 _journal_page_last 2251 _publ_section_title ; The multiple structures of vaterite ; _database_code_amcsd 0019867 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 12.245 _cell_length_b 7.197 _cell_length_c 9.305 _cell_angle_alpha 90 _cell_angle_beta 115.16 _cell_angle_gamma 90 _cell_volume 742.224 _exptl_crystal_density_diffrn 2.687 _symmetry_space_group_name_H-M 'C 1 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,y,-z' '1/2-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.23740 0.26620 0.75890 Ca2 0.08380 0.26460 0.25500 Ca3 0.43620 0.21910 0.25510 C1 0.18780 0.40170 0.01520 C2 0.30800 0.10290 0.48120 C3 0.00000 0.95080 0.00000 C4 0.00000 0.04080 0.50000 O1 0.10330 0.42810 0.87290 O2 0.40300 0.03350 0.59150 O3 0.18080 0.46420 0.14010 O4 0.28520 0.08260 0.33160 O5 0.54980 0.36420 0.13470 O6 0.95840 0.12660 0.36510 O7 0.28090 0.30890 0.02550 O8 0.23150 0.19560 0.51350 O9 0.00000 0.13030 0.00000 O10 0.00000 0.86140 0.50000