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 0019865 _chemical_compound_source 'theoretical' _chemical_formula_sum 'Ca C O3' _cell_length_a 12.353 _cell_length_b 7.102 _cell_length_c 25.733 _cell_angle_alpha 90.46 _cell_angle_beta 99.78 _cell_angle_gamma 90.24 _cell_volume 2224.666 _exptl_crystal_density_diffrn 2.689 _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 0.40860 0.78490 0.49570 Ca2 0.07610 0.72310 0.50190 Ca3 0.12730 0.74680 0.66720 Ca4 0.87430 0.27390 0.33110 Ca5 0.82600 0.73330 0.67060 Ca6 0.18290 0.25610 0.33370 Ca7 0.88380 0.75850 0.83720 Ca8 0.12720 0.23820 0.16560 Ca9 0.97060 0.21700 0.66330 Ca10 0.02310 0.78580 0.33530 Ca11 0.19100 0.78860 0.83140 Ca12 0.81360 0.23490 0.16440 Ca13 0.03830 0.23820 0.83050 Ca14 0.95530 0.76480 0.16980 Ca15 0.10210 0.25330 0.99820 Ca16 0.90570 0.72270 0.00420 Ca17 0.73470 0.76630 0.50280 Ca18 0.75280 0.21660 0.99720 C1 0.19010 0.09970 0.74410 C2 0.80930 0.90830 0.25500 C3 0.00740 0.54220 0.75580 C4 0.99640 0.45970 0.24520 C5 0.76010 0.39730 0.58330 C6 0.23260 0.61180 0.41630 C7 0.81770 0.10350 0.75000 C8 0.18290 0.90030 0.25010 C9 0.93820 0.94870 0.57840 C10 0.05360 0.05110 0.42120 C11 0.72760 0.94640 0.91100 C12 0.27760 0.04000 0.08880 C13 0.04650 0.89570 0.92180 C14 0.96470 0.09730 0.07880 C15 0.62860 0.89640 0.58900 C16 0.36380 0.11320 0.41130 C17 0.09380 0.59470 0.08350 C18 0.91130 0.39350 0.91640 O1 0.77800 0.45230 0.53760 O2 0.22190 0.57390 0.46490 O3 0.05990 0.93950 0.87420 O4 0.94030 0.05660 0.12440 O5 0.84050 0.04970 0.70480 O6 0.16100 0.93530 0.29690 O7 0.72260 0.81560 0.59180 O8 0.27470 0.19290 0.41960 O9 0.02960 0.59100 0.80550 O10 0.98470 0.40550 0.19600 O11 0.93060 0.12910 0.57450 O12 0.06270 0.87070 0.42300 O13 0.57500 0.93060 0.54220 O14 0.43460 0.05460 0.44990 O15 0.96040 0.88080 0.62590 O16 0.03760 0.12820 0.37500 O17 0.59110 0.93990 0.63120 O18 0.37890 0.09390 0.36260 O19 0.85170 0.44630 0.87270 O20 0.16340 0.54370 0.12370 O21 0.92420 0.84390 0.53690 O22 0.06050 0.14610 0.46440 O23 0.72020 0.84590 0.86880 O24 0.28380 0.09350 0.13780 O25 0.14840 0.07610 0.69440 O26 0.85470 0.95390 0.30280 O27 0.87620 0.05790 0.79450 O28 0.11540 0.93820 0.20750 O29 0.74290 0.87390 0.95790 O30 0.26570 0.15860 0.05100 O31 0.78680 0.67310 0.75530 O32 0.22130 0.30720 0.24900 O33 0.82560 0.43490 0.62690 O34 0.16340 0.55570 0.37610 O35 0.11460 0.94620 0.96300 O36 0.90750 0.03930 0.03500 O37 0.67200 0.29970 0.58500 O38 0.31740 0.71100 0.41020 O39 0.00380 0.31170 0.91460 O40 0.00330 0.67550 0.08960 O41 0.99530 0.36570 0.74490 O42 0.98950 0.63740 0.25440 O43 0.96060 0.79690 0.92600 O44 0.05000 0.20090 0.07790 O45 0.99790 0.66560 0.71930 O46 0.01320 0.34230 0.28320 O47 0.73250 0.20790 0.75010 O48 0.27610 0.82450 0.24670 O49 0.88280 0.41930 0.96220 O50 0.10970 0.56840 0.03490 O51 0.13720 0.05140 0.78070 O52 0.84980 0.96010 0.21450 O53 0.72030 0.12740 0.90840 O54 0.28530 0.86240 0.07930