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 0019866 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 12.358 _cell_length_b 7.106 _cell_length_c 25.741 _cell_angle_alpha 90.43 _cell_angle_beta 99.88 _cell_angle_gamma 90.29 _cell_volume 2226.837 _exptl_crystal_density_diffrn 2.687 _symmetry_space_group_name_H-M 'C 1' loop_ _space_group_symop_operation_xyz '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 0.91150 0.28040 0.49610 Ca2 0.08000 0.71830 0.50270 Ca3 0.12950 0.73470 0.66860 Ca4 0.87890 0.26470 0.33240 Ca5 0.82580 0.73290 0.66950 Ca6 0.18450 0.25610 0.33240 Ca7 0.87870 0.75970 0.83550 Ca8 0.12050 0.23910 0.16340 Ca9 0.97300 0.21080 0.66310 Ca10 0.02580 0.78120 0.33560 Ca11 0.18850 0.76930 0.83480 Ca12 0.81200 0.21910 0.16840 Ca13 0.04440 0.23550 0.82990 Ca14 0.96020 0.76420 0.16950 Ca15 0.09800 0.27470 0.99620 Ca16 0.90190 0.74190 0.00260 Ca17 0.73940 0.75880 0.50180 Ca18 0.25010 0.77410 0.00180 C1 0.19190 0.09160 0.74490 C2 0.81100 0.90380 0.25590 C3 0.00650 0.53840 0.75540 C4 0.99650 0.45800 0.24480 C5 0.76220 0.39190 0.58340 C6 0.23430 0.60690 0.41640 C7 0.81870 0.09900 0.74950 C8 0.18360 0.89830 0.24990 C9 0.94090 0.94250 0.57830 C10 0.05640 0.04660 0.42130 C11 0.72560 0.95730 0.91080 C12 0.27580 0.04860 0.08870 C13 0.03940 0.90120 0.92120 C14 0.95700 0.10270 0.07820 C15 0.63120 0.88960 0.58870 C16 0.36650 0.10770 0.41080 C17 0.09190 0.60400 0.08370 C18 0.90890 0.40220 0.91650 O1 0.77710 0.44310 0.53670 O2 0.22300 0.56680 0.46470 O3 0.06010 0.94180 0.87480 O4 0.94180 0.06060 0.12560 O5 0.83610 0.05510 0.70240 O6 0.15610 0.94260 0.29460 O7 0.72530 0.81080 0.58980 O8 0.27750 0.19040 0.41790 O9 0.02160 0.58720 0.80520 O10 0.97800 0.40520 0.19540 O11 0.93270 0.12280 0.57450 O12 0.06400 0.86620 0.42340 O13 0.57490 0.92740 0.54280 O14 0.43570 0.05100 0.45050 O15 0.96270 0.87400 0.62570 O16 0.04130 0.12230 0.37490 O17 0.59680 0.92740 0.63210 O18 0.38320 0.08350 0.36260 O29 0.84060 0.45410 0.87570 O20 0.15460 0.55020 0.12630 O21 0.92750 0.83840 0.53670 O22 0.06360 0.14330 0.46410 O23 0.71990 0.89730 0.86250 O24 0.28220 0.14170 0.13220 O25 0.14690 0.05910 0.69610 O26 0.85260 0.94050 0.30500 O27 0.88540 0.05510 0.79170 O28 0.12360 0.93650 0.20500 O29 0.73850 0.84480 0.95010 O30 0.26020 0.12830 0.04300 O31 0.78530 0.67770 0.75330 O32 0.21920 0.31380 0.24640 O33 0.82970 0.43460 0.62590 O34 0.16510 0.55370 0.37580 O35 0.09920 0.96060 0.96410 O36 0.89030 0.05050 0.03660 O37 0.67540 0.29300 0.58660 O38 0.31960 0.70580 0.41080 O39 0.99930 0.32050 0.91090 O40 0.99970 0.68450 0.08690 O41 0.00360 0.36130 0.74450 O42 0.99750 0.63590 0.25450 O43 0.95520 0.79620 0.92340 O44 0.04320 0.20110 0.07440 O45 0.99560 0.66170 0.71890 O46 0.01250 0.33870 0.28240 O47 0.73030 0.19020 0.75310 O48 0.27520 0.81160 0.25000 O49 0.89160 0.42870 0.96470 O50 0.11690 0.58050 0.03690 O51 0.14610 0.04140 0.78370 O52 0.86000 0.95480 0.21820 O53 0.71660 0.13590 0.91850 O54 0.28480 0.86790 0.08950