data_global _chemical_name_mineral 'Nitrocalcite' loop_ _publ_author_name 'Ribar B' 'Divjakovic V' 'Herak R' 'Prelesnik B' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 29 _journal_year 1973 _journal_page_first 1546 _journal_page_last 1548 _publ_section_title ; A new crystal structure study of Ca(NO3)2*(H2O) ; _database_code_amcsd 0018699 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca O10 N2' _cell_length_a 6.277 _cell_length_b 9.157 _cell_length_c 14.484 _cell_angle_alpha 90 _cell_angle_beta 98.6 _cell_angle_gamma 90 _cell_volume 823.158 _exptl_crystal_density_diffrn 1.840 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-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 Ca 0.03950 0.08970 0.36690 O1 0.02190 0.21340 0.67390 O2 0.08170 0.12130 0.54150 O3 0.11240 0.35560 0.56540 O4 0.02390 0.23090 0.21330 O5 0.11370 0.13430 0.08650 O6 0.15800 0.01530 0.21810 O7 0.18130 0.46350 0.78140 O8 0.12430 0.46390 0.08530 O9 0.31500 0.27910 0.39650 O10 0.30900 0.19610 0.88490 N1 0.07200 0.23300 0.59360 N2 0.09870 0.12920 0.17020 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 0.01346 0.01359 0.01455 0.00058 0.00270 0.00133 O1 0.02986 0.02974 0.01974 0.00058 0.00675 -0.00133 O2 0.04840 0.00977 0.02286 -0.00576 0.00856 -0.00731 O3 0.05405 0.01189 0.03948 -0.00691 0.01036 -0.00266 O4 0.03649 0.01657 0.04052 0.00547 0.00991 0.00066 O5 0.05035 0.05055 0.01559 0.00058 0.00811 0.01063 O6 0.04820 0.02039 0.02494 -0.01555 0.00811 -0.00465 O7 0.02537 0.02336 0.03533 0.00173 -0.00630 -0.01063 O8 0.02810 0.02464 0.03117 -0.00202 -0.00720 0.00731 O9 0.04703 0.00680 0.03221 -0.01036 0.00495 0.00266 O10 0.04644 0.03951 0.05195 -0.02418 -0.01216 0.01594 N1 0.02322 0.01104 0.01870 -0.00547 0.00225 -0.00199 N2 0.02517 0.02081 0.02286 0.00086 0.00180 0.00133