data_global _amcsd_formula_title 'Ca(NO3)2(H2O)1.235' loop_ _publ_author_name 'Leclaire A' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 32 _journal_year 1976 _journal_page_first 1950 _journal_page_last 1953 _publ_section_title ; Structure cristalline d'un nouvel hydrate du nitrate de calcium Ca(NO3)2(H2O)1.235 _cod_database_code 1001003 ; _database_code_amcsd 0009567 _chemical_formula_sum 'Ca17 N34 O122.96' _cell_length_a 13.226 _cell_length_b 13.226 _cell_length_c 32.37 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4903.773 _exptl_crystal_density_diffrn 2.116 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+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_occupancy Ca1 0.41111 -0.07433 0.25000 1.00000 Ca2 0.33333 -0.33333 0.11431 1.00000 Ca3 0.42801 0.11313 0.01431 1.00000 Ca4 0.04412 -0.19792 0.17426 1.00000 N1 0.29552 0.20263 0.25000 1.00000 O1 0.21252 0.22529 0.25000 1.00000 O2 0.33393 0.19355 0.21617 1.00000 N2 0.33333 -0.33333 0.25000 1.00000 O3 0.26700 -0.29134 0.25000 1.00000 N3 0.50282 -0.13876 0.17173 1.00000 O4 0.39442 -0.18872 0.17444 1.00000 O5 0.56515 -0.06630 0.19891 1.00000 O6 0.54863 -0.16337 0.14261 1.00000 N4 -0.33333 0.33333 0.02607 1.00000 O7 -0.42104 0.34549 0.02595 1.00000 N5 0.44627 -0.11548 0.06183 1.00000 O8 0.46231 -0.20033 0.05464 1.00000 O9 0.49774 -0.02727 0.03844 1.00000 O10 0.38342 -0.12067 0.09025 1.00000 N6 0.30244 -0.03096 0.17311 1.00000 O11 0.24876 -0.09502 0.20418 1.00000 O12 0.24390 -0.03600 0.14220 1.00000 O13 0.40915 0.03251 0.17477 1.00000 N7 0.18976 -0.09055 0.03130 1.00000 O14 0.22466 0.00614 0.04765 1.00000 O15 0.09306 0.17671 0.03910 1.00000 O16 0.25487 -0.10269 0.00551 1.00000 N8 0.00000 0.00000 0.19206 1.00000 O17 0.10129 0.01576 0.19146 1.00000 N9 -0.33333 0.33333 0.15701 1.00000 O18 -0.33333 0.33333 0.11837 1.00000 O19 -0.36892 0.23586 0.17060 0.33000 O20 -0.30888 0.26925 0.17889 0.33000 O21 0.13408 0.13109 0.11054 1.00000 O22 -0.14649 0.29711 0.08695 1.00000 O23 -0.08482 -0.37449 0.13398 1.00000 O24 -0.42068 0.45311 0.25000 1.00000