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 0019868 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 12.281 _cell_length_b 7.142 _cell_length_c 9.371 _cell_angle_alpha 90 _cell_angle_beta 115.48 _cell_angle_gamma 90 _cell_volume 741.993 _exptl_crystal_density_diffrn 2.688 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.24000 0.25600 0.00420 Ca2 0.07900 0.25010 0.49810 Ca3 0.92940 0.29480 0.00310 C1 0.19320 0.39340 0.26530 C2 0.80960 0.39560 0.23370 C3 0.49820 0.44930 0.24980 O1 0.11260 0.44870 0.12890 O2 0.90950 0.43600 0.35180 O3 0.19230 0.44350 0.39650 O4 0.79090 0.43220 0.08850 O5 0.54080 0.37990 0.39250 O6 0.45190 0.34650 0.12490 O7 0.27650 0.28340 0.26620 O8 0.72390 0.31570 0.25510 O9 0.00400 0.12870 0.23770