data_global _chemical_name_mineral 'Calclacite' loop_ _publ_author_name 'Giuseppetti G' 'Tadini C' 'Ungaretti L' _journal_name_full 'Periodico di Mineralogia' _journal_volume 39 _journal_year 1970 _journal_page_first 145 _journal_page_last 158 _publ_section_title ; La struttura cristallina della calclacite ; _database_code_amcsd 0019021 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca C2 O7 Cl H10' _cell_length_a 6.82 _cell_length_b 13.72 _cell_length_c 11.51 _cell_angle_alpha 90 _cell_angle_beta 116.7 _cell_angle_gamma 90 _cell_volume 962.157 _exptl_crystal_density_diffrn 1.530 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.17900 0.02810 0.40780 0.02090 C(1) 0.61910 0.05420 0.32820 0.02647 C(2) 0.52440 0.10290 0.19870 0.05269 O(1) 0.49530 0.02660 0.37810 0.04028 O(2) 0.17690 -0.03980 0.61140 0.03597 Cl 0.14240 -0.16590 0.03050 0.04737 WatO(3) 0.03380 0.01620 -0.16940 0.04471 WatO(4) 0.09670 0.17910 0.28830 0.05737 WatO(5) 0.27630 0.16950 0.55710 0.05117 WatO(6) 0.22560 -0.14780 0.38490 0.05269 WatO(7) 0.34210 0.15360 0.81560 0.05357 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca 0.02012 0.02098 0.02464 0.00042 0.01270 0.00214 C(1) 0.01993 0.02861 0.03267 0.00127 0.01333 0.00429 C(2) 0.04720 0.07248 0.03910 0.01101 0.02000 0.02859 O(1) 0.03065 0.05340 0.04178 -0.00127 0.02063 0.01072 O(2) 0.04100 0.03242 0.03482 0.00169 0.01746 0.00643 Cl 0.05134 0.04005 0.04660 0.00466 0.01841 -0.00715 WatO(3) 0.04589 0.04673 0.04446 0.00466 0.02285 -0.00429 WatO(4) 0.06958 0.03815 0.04767 -0.00423 0.01143 0.01644 WatO(5) 0.06601 0.03433 0.05035 -0.00635 0.02380 -0.00643 WatO(6) 0.07090 0.02670 0.06481 -0.00254 0.03428 -0.00643 WatO(7) 0.05661 0.03910 0.05839 0.00254 0.02000 -0.00572